Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11340. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\end_pm6_TS1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 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 1.49294 -1.39028 -0.52359 C 0.51684 -0.36756 -0.88887 C 0.72752 0.97818 -0.37462 C 1.87065 1.21309 0.49593 C 2.7534 0.22816 0.7912 C 2.55712 -1.10532 0.26508 H 1.33025 -2.39336 -0.91579 H 1.99454 2.22136 0.89193 H 3.61812 0.40387 1.42675 H 3.28995 -1.8676 0.52964 C -0.628 -0.70883 -1.56858 H -1.22524 0.00623 -2.11725 H -0.82682 -1.72948 -1.86349 C -0.21316 1.9628 -0.574 H -0.91243 1.96245 -1.40448 H -0.18631 2.8992 -0.02816 O -1.75982 1.13327 0.38461 S -2.06503 -0.28903 0.30725 O -1.80337 -1.35073 1.21907 Add virtual bond connecting atoms O17 and C14 Dist= 3.78D+00. Add virtual bond connecting atoms O17 and H15 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4602 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3549 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.456 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3745 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4559 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3763 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3552 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0903 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4469 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0874 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0812 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0809 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(14,17) 1.9998 calculate D2E/DX2 analytically ! ! R18 R(15,17) 2.1463 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4567 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4238 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.558 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.0702 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3715 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.5349 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.4379 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 121.6474 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2895 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.7431 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.5202 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6313 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.1028 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.2616 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1476 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.862 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.9892 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8001 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.4849 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.7143 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 123.1504 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 121.5077 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.6092 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 123.4237 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 121.8725 calculate D2E/DX2 analytically ! ! A24 A(3,14,17) 99.3471 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 113.6622 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 97.8208 calculate D2E/DX2 analytically ! ! A27 A(14,17,18) 122.7914 calculate D2E/DX2 analytically ! ! A28 A(15,17,18) 114.5606 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.9622 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0517 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -172.9898 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.7542 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 7.2043 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.8761 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4387 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.3263 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.3589 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.6148 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -173.9808 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 171.3372 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) -1.0287 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -160.9626 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -1.0862 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) 26.2871 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) -173.8365 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 2.3832 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -178.3674 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) 174.7668 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,8) -5.9838 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,15) -25.9039 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,16) 166.5148 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,17) 61.1635 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,15) 161.9006 calculate D2E/DX2 analytically ! ! D25 D(4,3,14,16) -5.6807 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,17) -111.032 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -1.5025 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 178.9004 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.2792 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.3179 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.1584 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.8552 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.454 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.2427 calculate D2E/DX2 analytically ! ! D35 D(3,14,17,18) -39.9828 calculate D2E/DX2 analytically ! ! D36 D(16,14,17,18) -164.2303 calculate D2E/DX2 analytically ! ! D37 D(14,17,18,19) 100.8172 calculate D2E/DX2 analytically ! ! D38 D(15,17,18,19) 133.976 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492938 -1.390280 -0.523585 2 6 0 0.516843 -0.367557 -0.888872 3 6 0 0.727523 0.978180 -0.374619 4 6 0 1.870649 1.213085 0.495928 5 6 0 2.753400 0.228157 0.791198 6 6 0 2.557123 -1.105324 0.265081 7 1 0 1.330254 -2.393360 -0.915786 8 1 0 1.994544 2.221355 0.891930 9 1 0 3.618119 0.403873 1.426752 10 1 0 3.289950 -1.867603 0.529644 11 6 0 -0.628000 -0.708826 -1.568575 12 1 0 -1.225241 0.006231 -2.117246 13 1 0 -0.826815 -1.729482 -1.863489 14 6 0 -0.213162 1.962804 -0.574003 15 1 0 -0.912431 1.962452 -1.404483 16 1 0 -0.186313 2.899201 -0.028158 17 8 0 -1.759823 1.133274 0.384612 18 16 0 -2.065026 -0.289029 0.307252 19 8 0 -1.803368 -1.350728 1.219073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460191 0.000000 3 C 2.493522 1.455971 0.000000 4 C 2.821273 2.499778 1.455943 0.000000 5 C 2.436546 2.860017 2.454759 1.355181 0.000000 6 C 1.354874 2.457367 2.845635 2.428900 1.446892 7 H 1.089246 2.183172 3.467482 3.910423 3.436785 8 H 3.911419 3.472365 2.180590 1.090310 2.135146 9 H 3.396939 3.946534 3.454028 2.138904 1.087448 10 H 2.136909 3.457231 3.934743 3.392078 2.179107 11 C 2.460643 1.374455 2.471632 3.768177 4.228514 12 H 3.446519 2.164134 2.791903 4.227258 4.933344 13 H 2.700306 2.147122 3.458921 4.637010 4.868024 14 C 3.762511 2.462241 1.376273 2.459492 3.697738 15 H 4.219312 2.781658 2.172294 3.452339 4.611628 16 H 4.633031 3.450647 2.155331 2.710857 4.055580 17 O 4.215875 3.009562 2.605259 3.633055 4.621010 18 S 3.816039 2.846564 3.141512 4.216810 4.870207 19 O 3.728814 3.285337 3.790656 4.538114 4.841497 6 7 8 9 10 6 C 0.000000 7 H 2.135109 0.000000 8 H 3.431651 5.000471 0.000000 9 H 2.180107 4.306544 2.495049 0.000000 10 H 1.089999 2.491204 4.304522 2.464163 0.000000 11 C 3.696554 2.664310 4.638726 5.314095 4.592997 12 H 4.606226 3.705685 4.932437 6.014664 5.559157 13 H 4.046161 2.447820 5.582250 5.927422 4.763813 14 C 4.218051 4.634125 2.662663 4.594780 5.306774 15 H 4.923058 4.923572 3.713630 5.565154 6.005845 16 H 4.862988 5.576653 2.462148 4.776728 5.926042 17 O 4.864322 4.865877 3.941645 5.526332 5.875926 18 S 4.693866 4.177554 4.808740 5.833655 5.587228 19 O 4.470370 3.932466 5.224073 5.702129 5.165691 11 12 13 14 15 11 C 0.000000 12 H 1.081223 0.000000 13 H 1.080852 1.798843 0.000000 14 C 2.880776 2.689625 3.958828 0.000000 15 H 2.691385 2.105394 3.721343 1.085668 0.000000 16 H 3.947889 3.716576 5.020298 1.084208 1.816320 17 O 2.913640 2.795585 3.757637 1.999806 2.146269 18 S 2.400000 2.582752 2.884474 3.045778 3.054125 19 O 3.092654 3.647820 3.255656 4.089422 4.319025 16 17 18 19 16 H 0.000000 17 O 2.401002 0.000000 18 S 3.715760 1.456736 0.000000 19 O 4.715119 2.620780 1.423758 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 -1.492938 -1.390280 0.523585 2 6 0 -0.516843 -0.367557 0.888872 3 6 0 -0.727523 0.978180 0.374619 4 6 0 -1.870649 1.213085 -0.495928 5 6 0 -2.753400 0.228157 -0.791198 6 6 0 -2.557123 -1.105324 -0.265081 7 1 0 -1.330254 -2.393360 0.915786 8 1 0 -1.994544 2.221355 -0.891930 9 1 0 -3.618119 0.403873 -1.426752 10 1 0 -3.289950 -1.867603 -0.529644 11 6 0 0.628000 -0.708826 1.568575 12 1 0 1.225241 0.006231 2.117246 13 1 0 0.826815 -1.729482 1.863489 14 6 0 0.213162 1.962804 0.574003 15 1 0 0.912431 1.962452 1.404483 16 1 0 0.186313 2.899201 0.028158 17 8 0 1.759823 1.133274 -0.384612 18 16 0 2.065026 -0.289029 -0.307252 19 8 0 1.803368 -1.350728 -1.219073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6539758 0.8075598 0.6943956 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.821244172487 -2.627248158693 0.989432128442 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 -0.976691671048 -0.694582038259 1.679724518345 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.374818815132 1.848492394614 0.707927185331 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.535013828094 2.292398815613 -0.937168230475 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.203171723342 0.431154869569 -1.495147665732 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -4.832262301493 -2.088759075993 -0.500930621876 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.513816232825 -4.522794691296 1.730584607486 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.769141179409 4.197753016539 -1.685503558550 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -6.837253768553 0.763210216509 -2.696170668392 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 H10 Shell 10 S 6 bf 28 - 28 -6.217104836831 -3.529257428115 -1.000882236771 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 C11 Shell 11 SP 6 bf 29 - 32 1.186747973421 -1.339487290113 2.964177040046 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 2.315370088758 0.011774450590 4.001014967103 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 1.562453603320 -3.268247658829 3.521483732800 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 C14 Shell 14 SP 6 bf 35 - 38 0.402818473817 3.709161848520 1.084708340610 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 H15 Shell 15 S 6 bf 39 - 39 1.724245376940 3.708496479110 2.654088099449 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 0.352081465696 5.478695737310 0.053210779605 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 O17 Shell 17 SP 6 bf 41 - 44 3.325583963808 2.141576918526 -0.726811476266 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 S18 Shell 18 SPD 6 bf 45 - 53 3.902333670806 -0.546186310555 -0.580622262626 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 O19 Shell 19 SP 6 bf 54 - 57 3.407871428211 -2.552506586585 -2.303714234840 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 341.2078499285 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) = -0.504026976898E-02 A.U. after 22 cycles NFock= 21 Conv=0.84D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.23D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.03D-05 Max=7.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.87D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.22D-07 Max=5.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.39D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.97D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.82D-09 Max=5.22D-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 -- -1.16899 -1.09745 -1.08411 -1.01329 -0.98674 Alpha occ. eigenvalues -- -0.90045 -0.84439 -0.77142 -0.75029 -0.71332 Alpha occ. eigenvalues -- -0.63111 -0.60884 -0.58882 -0.56833 -0.54590 Alpha occ. eigenvalues -- -0.53565 -0.52461 -0.51721 -0.50978 -0.49444 Alpha occ. eigenvalues -- -0.47792 -0.45355 -0.44423 -0.43186 -0.42727 Alpha occ. eigenvalues -- -0.39683 -0.37451 -0.34296 -0.30778 Alpha virt. eigenvalues -- -0.03031 -0.01400 0.01946 0.03310 0.04589 Alpha virt. eigenvalues -- 0.09473 0.10287 0.14430 0.14605 0.16292 Alpha virt. eigenvalues -- 0.17249 0.18420 0.18876 0.19558 0.20824 Alpha virt. eigenvalues -- 0.20995 0.21208 0.21600 0.21707 0.22554 Alpha virt. eigenvalues -- 0.22798 0.22944 0.23677 0.27941 0.28919 Alpha virt. eigenvalues -- 0.29469 0.30095 0.33090 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16899 -1.09745 -1.08411 -1.01329 -0.98674 1 1 C 1S 0.03084 -0.25753 -0.22694 0.15743 -0.36411 2 1PX 0.01307 -0.00172 0.01632 -0.15043 -0.04619 3 1PY 0.01317 -0.09179 -0.06995 0.00143 -0.01879 4 1PZ 0.00072 0.02589 0.03095 -0.09739 -0.02372 5 2 C 1S 0.08478 -0.34138 -0.21226 -0.26275 -0.32241 6 1PX 0.03072 0.02286 0.05374 -0.15033 -0.03507 7 1PY 0.00678 -0.03968 -0.00055 -0.08130 0.18349 8 1PZ -0.00876 0.03812 0.03588 -0.06070 -0.05971 9 3 C 1S 0.06222 -0.35050 -0.19563 -0.28603 0.27626 10 1PX 0.02264 -0.00080 0.05348 -0.16807 -0.03336 11 1PY -0.01657 0.04972 0.04814 -0.04320 0.19470 12 1PZ 0.00357 0.00439 0.01605 -0.08479 -0.09141 13 4 C 1S 0.02072 -0.26542 -0.21889 0.13608 0.38594 14 1PX 0.00941 -0.02911 0.00049 -0.13640 0.02568 15 1PY -0.00711 0.07749 0.07292 -0.10343 0.00989 16 1PZ 0.00602 -0.04205 -0.02396 -0.05857 0.01518 17 5 C 1S 0.01268 -0.23223 -0.22287 0.36199 0.18822 18 1PX 0.00736 -0.07864 -0.06540 0.03497 0.05532 19 1PY -0.00057 0.00560 0.01004 -0.05254 0.13102 20 1PZ 0.00432 -0.05406 -0.04728 0.03959 -0.00172 21 6 C 1S 0.01453 -0.23427 -0.22839 0.37706 -0.14594 22 1PX 0.00821 -0.06732 -0.05702 0.01978 -0.08301 23 1PY 0.00434 -0.05874 -0.05226 0.06430 0.08531 24 1PZ 0.00329 -0.02738 -0.02270 -0.00484 -0.07990 25 7 H 1S 0.01094 -0.07790 -0.06970 0.04129 -0.16710 26 8 H 1S 0.00589 -0.08356 -0.06654 0.03089 0.17908 27 9 H 1S 0.00245 -0.06534 -0.06629 0.13691 0.07586 28 10 H 1S 0.00296 -0.06658 -0.06873 0.14433 -0.05930 29 11 C 1S 0.08405 -0.17053 -0.06893 -0.29631 -0.31500 30 1PX 0.00206 0.07016 0.05266 0.06590 0.09928 31 1PY 0.01578 -0.04159 0.00202 -0.05892 0.02043 32 1PZ -0.04006 0.04616 0.02452 0.04084 0.04545 33 12 H 1S 0.03975 -0.07230 -0.01018 -0.13587 -0.09939 34 13 H 1S 0.02928 -0.05178 -0.02888 -0.09995 -0.14253 35 14 C 1S 0.04148 -0.20496 -0.04667 -0.35323 0.30472 36 1PX 0.00170 0.04238 0.05642 0.05056 -0.08528 37 1PY -0.02972 0.08134 0.01866 0.08232 -0.02114 38 1PZ -0.00322 0.01285 0.00114 -0.01342 -0.04190 39 15 H 1S 0.02422 -0.08643 -0.00071 -0.15690 0.09344 40 16 H 1S 0.00990 -0.06922 -0.01603 -0.12479 0.14479 41 17 O 1S 0.38270 -0.31934 0.54672 0.14563 0.03024 42 1PX 0.02310 0.00860 0.04497 0.06715 -0.02933 43 1PY -0.22856 0.07837 -0.16838 -0.06720 0.02112 44 1PZ -0.00650 -0.03908 0.02194 -0.03835 0.00624 45 18 S 1S 0.62324 0.02722 0.07709 0.04027 -0.00962 46 1PX -0.12285 0.02804 -0.00964 0.03348 0.01437 47 1PY 0.00539 -0.25433 0.36491 0.08251 -0.00097 48 1PZ -0.18726 -0.12461 0.08912 -0.04408 -0.04276 49 1D 0 -0.02082 0.01958 -0.03402 -0.01144 -0.00006 50 1D+1 0.01236 0.00991 -0.00695 0.00381 0.00404 51 1D-1 0.05877 0.03716 -0.03932 -0.00506 0.00740 52 1D+2 -0.07924 0.00200 -0.02818 -0.01928 -0.00346 53 1D-2 -0.00290 0.02197 -0.03019 -0.00461 -0.00163 54 19 O 1S 0.49489 0.36710 -0.39248 -0.03138 0.05563 55 1PX 0.03369 0.03367 -0.02666 0.00768 0.00789 56 1PY 0.22217 0.08318 -0.06378 0.00868 0.01195 57 1PZ 0.16178 0.08001 -0.08417 -0.01300 -0.00124 6 7 8 9 10 O O O O O Eigenvalues -- -0.90045 -0.84439 -0.77142 -0.75029 -0.71332 1 1 C 1S 0.27601 -0.20351 -0.30067 -0.00720 -0.13456 2 1PX -0.16807 -0.11171 -0.02657 -0.14017 -0.19834 3 1PY -0.04851 -0.06567 0.18071 -0.08017 -0.05547 4 1PZ -0.09372 -0.06076 -0.06746 -0.07681 -0.11237 5 2 C 1S -0.14729 -0.17043 0.18250 -0.17281 -0.14328 6 1PX -0.14021 0.22415 0.00353 0.04955 0.10429 7 1PY 0.02211 -0.01768 0.31447 0.05156 0.13714 8 1PZ -0.08250 0.13557 -0.07978 -0.01182 0.04936 9 3 C 1S 0.09028 -0.21303 0.23134 0.10659 0.17625 10 1PX 0.14518 0.17344 0.08699 -0.06470 -0.11982 11 1PY 0.13839 0.12648 -0.24917 0.10611 0.04520 12 1PZ 0.04610 0.07042 0.14020 -0.06677 -0.09906 13 4 C 1S -0.30389 -0.16240 -0.28138 0.08658 0.10870 14 1PX 0.13160 -0.15466 0.05645 0.12524 0.20293 15 1PY 0.05916 -0.03967 -0.16805 0.08492 0.08339 16 1PZ 0.06792 -0.09700 0.09153 0.06204 0.11416 17 5 C 1S -0.24739 0.31560 0.09495 -0.15431 -0.20241 18 1PX -0.04628 -0.12400 -0.07308 0.04304 0.06886 19 1PY -0.20783 -0.13833 -0.22950 -0.03719 -0.10539 20 1PZ 0.03024 -0.04351 0.02101 0.04012 0.07918 21 6 C 1S 0.31334 0.26133 0.11800 0.12534 0.20587 22 1PX 0.07201 -0.16470 -0.13272 0.00530 -0.05595 23 1PY -0.14455 0.06666 0.14116 -0.11572 -0.13220 24 1PZ 0.09161 -0.13104 -0.12835 0.03597 0.00349 25 7 H 1S 0.11519 -0.07629 -0.25225 0.01188 -0.07225 26 8 H 1S -0.12705 -0.06165 -0.24584 0.06441 0.05751 27 9 H 1S -0.11883 0.20055 0.04891 -0.10780 -0.16461 28 10 H 1S 0.15720 0.17324 0.06649 0.09752 0.17379 29 11 C 1S -0.32408 0.33175 -0.16158 0.09474 0.24592 30 1PX 0.03318 0.08929 -0.05465 0.15560 0.12359 31 1PY 0.00043 0.01780 0.14700 -0.00319 -0.00029 32 1PZ 0.01372 0.05909 -0.07578 0.03037 0.13410 33 12 H 1S -0.13073 0.21430 -0.06698 0.10314 0.18807 34 13 H 1S -0.14383 0.16247 -0.17518 0.07009 0.15376 35 14 C 1S 0.37501 0.26050 -0.14939 -0.06609 -0.21950 36 1PX -0.00953 0.09758 -0.05022 -0.14226 -0.11470 37 1PY 0.00542 0.05605 -0.17891 -0.03744 -0.12146 38 1PZ -0.00159 0.05480 0.04615 -0.01237 -0.08658 39 15 H 1S 0.16221 0.18905 -0.07513 -0.08773 -0.17902 40 16 H 1S 0.17404 0.12972 -0.17619 -0.04813 -0.13994 41 17 O 1S 0.05763 -0.03802 -0.08445 -0.43774 0.25375 42 1PX -0.04910 -0.05568 0.01662 0.08326 -0.00842 43 1PY 0.05019 0.04196 -0.06871 -0.27279 0.12740 44 1PZ 0.01946 0.06343 -0.01205 0.00540 -0.04004 45 18 S 1S -0.04449 0.02183 0.04351 0.44049 -0.27439 46 1PX 0.01136 -0.03053 -0.00417 0.02023 -0.01973 47 1PY -0.00226 -0.03942 0.01792 0.00702 0.00124 48 1PZ -0.04552 0.07189 -0.01175 0.08314 -0.00116 49 1D 0 0.00021 0.00732 -0.00239 -0.00036 0.00058 50 1D+1 0.00431 -0.00491 0.00013 -0.00456 -0.00093 51 1D-1 0.00895 0.00410 -0.00192 -0.01379 -0.00280 52 1D+2 -0.00146 0.01065 0.00057 0.00581 -0.00612 53 1D-2 -0.00217 0.00086 -0.00235 -0.00051 0.00128 54 19 O 1S 0.06808 -0.00699 -0.05061 -0.42191 0.27525 55 1PX 0.00506 -0.00858 0.00206 0.03633 -0.03493 56 1PY 0.00354 -0.00908 0.02152 0.14599 -0.13321 57 1PZ -0.01013 0.01986 0.00590 0.14741 -0.10636 11 12 13 14 15 O O O O O Eigenvalues -- -0.63111 -0.60884 -0.58882 -0.56833 -0.54590 1 1 C 1S -0.00996 0.08010 -0.17989 -0.01563 0.00349 2 1PX -0.10262 -0.20204 -0.03943 -0.07070 0.01578 3 1PY 0.22897 -0.19309 0.18080 0.06016 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0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.13790 52 1D+2 0.00000 0.17706 53 1D-2 0.00000 0.00000 0.07557 54 19 O 1S 0.00000 0.00000 0.00000 1.87421 55 1PX 0.00000 0.00000 0.00000 0.00000 1.63898 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.48076 57 1PZ 0.00000 1.61352 Gross orbital populations: 1 1 1 C 1S 1.11254 2 1PX 1.01275 3 1PY 1.06900 4 1PZ 1.05193 5 2 C 1S 1.08816 6 1PX 0.90069 7 1PY 0.92946 8 1PZ 0.88354 9 3 C 1S 1.08670 10 1PX 1.01390 11 1PY 0.99478 12 1PZ 1.07673 13 4 C 1S 1.10809 14 1PX 0.95984 15 1PY 1.04484 16 1PZ 0.95739 17 5 C 1S 1.10534 18 1PX 1.06265 19 1PY 0.98835 20 1PZ 1.06052 21 6 C 1S 1.10790 22 1PX 0.99774 23 1PY 1.00528 24 1PZ 0.94632 25 7 H 1S 0.83937 26 8 H 1S 0.85889 27 9 H 1S 0.84699 28 10 H 1S 0.85883 29 11 C 1S 1.12686 30 1PX 1.09805 31 1PY 1.16680 32 1PZ 1.14571 33 12 H 1S 0.83001 34 13 H 1S 0.82812 35 14 C 1S 1.13771 36 1PX 0.91835 37 1PY 1.02183 38 1PZ 0.99236 39 15 H 1S 0.85339 40 16 H 1S 0.85422 41 17 O 1S 1.88439 42 1PX 1.61332 43 1PY 1.42720 44 1PZ 1.70618 45 18 S 1S 1.87985 46 1PX 0.83398 47 1PY 0.77692 48 1PZ 0.85164 49 1D 0 0.06878 50 1D+1 0.01780 51 1D-1 0.13790 52 1D+2 0.17706 53 1D-2 0.07557 54 19 O 1S 1.87421 55 1PX 1.63898 56 1PY 1.48076 57 1PZ 1.61352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.246223 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.801848 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172109 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.070170 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.216859 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.057244 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839371 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858890 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846987 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858828 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.537426 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830007 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.828116 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.070251 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853389 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854223 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.631084 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.819505 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.607471 Mulliken charges: 1 1 C -0.246223 2 C 0.198152 3 C -0.172109 4 C -0.070170 5 C -0.216859 6 C -0.057244 7 H 0.160629 8 H 0.141110 9 H 0.153013 10 H 0.141172 11 C -0.537426 12 H 0.169993 13 H 0.171884 14 C -0.070251 15 H 0.146611 16 H 0.145777 17 O -0.631084 18 S 1.180495 19 O -0.607471 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085595 2 C 0.198152 3 C -0.172109 4 C 0.070940 5 C -0.063846 6 C 0.083928 11 C -0.195549 14 C 0.222138 17 O -0.631084 18 S 1.180495 19 O -0.607471 APT charges: 1 1 C -0.246223 2 C 0.198152 3 C -0.172109 4 C -0.070170 5 C -0.216859 6 C -0.057244 7 H 0.160629 8 H 0.141110 9 H 0.153013 10 H 0.141172 11 C -0.537426 12 H 0.169993 13 H 0.171884 14 C -0.070251 15 H 0.146611 16 H 0.145777 17 O -0.631084 18 S 1.180495 19 O -0.607471 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.085595 2 C 0.198152 3 C -0.172109 4 C 0.070940 5 C -0.063846 6 C 0.083928 11 C -0.195549 14 C 0.222138 17 O -0.631084 18 S 1.180495 19 O -0.607471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0108 Y= 1.5124 Z= 2.2661 Tot= 2.7244 N-N= 3.412078499285D+02 E-N=-6.110019163038D+02 KE=-3.439983188927D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168991 -0.906430 2 O -1.097448 -1.032972 3 O -1.084106 -0.945174 4 O -1.013295 -1.014660 5 O -0.986738 -1.004235 6 O -0.900450 -0.909861 7 O -0.844388 -0.861805 8 O -0.771418 -0.776654 9 O -0.750292 -0.653055 10 O -0.713324 -0.690797 11 O -0.631111 -0.622611 12 O -0.608843 -0.580424 13 O -0.588815 -0.605292 14 O -0.568331 -0.457663 15 O -0.545896 -0.406220 16 O -0.535650 -0.429909 17 O -0.524606 -0.526190 18 O -0.517208 -0.450855 19 O -0.509780 -0.514838 20 O -0.494437 -0.485249 21 O -0.477923 -0.438732 22 O -0.453552 -0.429519 23 O -0.444226 -0.350568 24 O -0.431856 -0.407091 25 O -0.427265 -0.315345 26 O -0.396828 -0.382222 27 O -0.374505 -0.369917 28 O -0.342959 -0.289957 29 O -0.307775 -0.341670 30 V -0.030312 -0.296817 31 V -0.013995 -0.160405 32 V 0.019457 -0.126743 33 V 0.033103 -0.274780 34 V 0.045893 -0.211283 35 V 0.094726 -0.192349 36 V 0.102869 -0.079991 37 V 0.144298 -0.215841 38 V 0.146047 -0.210290 39 V 0.162921 -0.227641 40 V 0.172488 -0.198375 41 V 0.184197 -0.224579 42 V 0.188757 -0.202177 43 V 0.195581 -0.213398 44 V 0.208240 -0.227168 45 V 0.209950 -0.232129 46 V 0.212077 -0.259001 47 V 0.216002 -0.240548 48 V 0.217070 -0.243074 49 V 0.225539 -0.220664 50 V 0.227984 -0.215136 51 V 0.229437 -0.234132 52 V 0.236767 -0.245637 53 V 0.279406 -0.062742 54 V 0.289186 -0.120862 55 V 0.294693 -0.097923 56 V 0.300946 -0.102336 57 V 0.330902 -0.038925 Total kinetic energy from orbitals=-3.439983188927D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.536 4.396 122.611 18.089 2.124 54.320 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 -0.000010168 -0.000000642 -0.000007257 2 6 -0.000036815 -0.000014702 -0.000035128 3 6 -0.000020019 -0.000031793 -0.000004707 4 6 -0.000006422 0.000039256 0.000005007 5 6 0.000003224 -0.000025040 -0.000012036 6 6 0.000003554 0.000017061 0.000011392 7 1 0.000005199 -0.000000315 0.000007936 8 1 0.000007722 -0.000009739 -0.000002183 9 1 -0.000004962 0.000003740 0.000008463 10 1 -0.000000987 -0.000001517 -0.000009154 11 6 -0.003480493 0.001029881 0.004612715 12 1 0.000004048 0.000006362 -0.000001364 13 1 0.000007272 0.000023742 0.000012819 14 6 -0.000488080 -0.000272357 0.000369686 15 1 -0.000023470 0.000009968 -0.000012835 16 1 -0.000003627 -0.000021107 -0.000021562 17 8 0.000526709 0.000266643 -0.000334251 18 16 0.003515630 -0.001020724 -0.004599945 19 8 0.000001685 0.000001283 0.000012406 ------------------------------------------------------------------- Cartesian Forces: Max 0.004612715 RMS 0.001107648 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013192031 RMS 0.002904367 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07837 0.00689 0.00838 0.00902 0.01111 Eigenvalues --- 0.01647 0.01666 0.01985 0.02262 0.02311 Eigenvalues --- 0.02471 0.02705 0.02910 0.03044 0.03306 Eigenvalues --- 0.03711 0.06391 0.07577 0.07891 0.08564 Eigenvalues --- 0.09466 0.10293 0.10802 0.10943 0.11159 Eigenvalues --- 0.11261 0.13790 0.14837 0.14989 0.16492 Eigenvalues --- 0.19224 0.20751 0.24383 0.26263 0.26368 Eigenvalues --- 0.26793 0.27163 0.27482 0.27945 0.28063 Eigenvalues --- 0.29661 0.40527 0.41377 0.43043 0.46021 Eigenvalues --- 0.48824 0.57147 0.63808 0.66519 0.70470 Eigenvalues --- 0.80659 Eigenvectors required to have negative eigenvalues: R17 D15 D21 D24 D13 1 -0.65428 0.29110 -0.28106 -0.23783 0.22270 R19 R18 R5 A29 R7 1 0.20451 -0.16470 0.16328 -0.13874 0.13645 RFO step: Lambda0=1.591348928D-03 Lambda=-2.42437897D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04015400 RMS(Int)= 0.00080718 Iteration 2 RMS(Cart)= 0.00124684 RMS(Int)= 0.00027080 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00027080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75936 -0.00026 0.00000 0.00082 0.00082 2.76018 R2 2.56034 0.00035 0.00000 -0.00169 -0.00169 2.55865 R3 2.05838 0.00000 0.00000 0.00071 0.00071 2.05909 R4 2.75139 -0.00270 0.00000 0.00818 0.00818 2.75957 R5 2.59734 0.00034 0.00000 0.00022 0.00022 2.59757 R6 2.75133 -0.00034 0.00000 0.00769 0.00769 2.75902 R7 2.60078 -0.00249 0.00000 -0.01591 -0.01591 2.58487 R8 2.56092 0.00029 0.00000 -0.00326 -0.00326 2.55766 R9 2.06039 -0.00001 0.00000 0.00014 0.00014 2.06052 R10 2.73423 0.00061 0.00000 0.00339 0.00339 2.73762 R11 2.05498 0.00000 0.00000 0.00076 0.00076 2.05574 R12 2.05980 0.00000 0.00000 0.00022 0.00022 2.06002 R13 2.04322 0.00000 0.00000 0.00492 0.00492 2.04814 R14 2.04251 -0.00003 0.00000 0.00343 0.00343 2.04594 R15 2.05161 -0.00012 0.00000 -0.00292 -0.00270 2.04892 R16 2.04886 -0.00003 0.00000 -0.00229 -0.00229 2.04656 R17 3.77909 -0.00425 0.00000 0.19113 0.19111 3.97019 R18 4.05586 -0.00079 0.00000 0.02460 0.02452 4.08038 R19 2.75283 0.00050 0.00000 -0.01004 -0.01004 2.74280 R20 2.69051 0.00001 0.00000 0.00446 0.00446 2.69497 A1 2.12159 -0.00079 0.00000 0.00091 0.00091 2.12250 A2 2.04326 0.00040 0.00000 -0.00070 -0.00070 2.04256 A3 2.11833 0.00039 0.00000 -0.00021 -0.00021 2.11812 A4 2.05137 0.00055 0.00000 0.00076 0.00077 2.05214 A5 2.10204 0.00271 0.00000 -0.00044 -0.00044 2.10160 A6 2.12315 -0.00348 0.00000 -0.00076 -0.00076 2.12239 A7 2.06454 0.00110 0.00000 -0.00407 -0.00407 2.06047 A8 2.10736 -0.00663 0.00000 0.00591 0.00591 2.11327 A9 2.10347 0.00534 0.00000 -0.00115 -0.00116 2.10232 A10 2.12287 -0.00100 0.00000 0.00108 0.00108 2.12395 A11 2.04383 0.00051 0.00000 -0.00267 -0.00267 2.04116 A12 2.11641 0.00049 0.00000 0.00161 0.00160 2.11802 A13 2.09697 0.00001 0.00000 0.00130 0.00129 2.09827 A14 2.12689 -0.00001 0.00000 0.00050 0.00051 2.12740 A15 2.05930 0.00000 0.00000 -0.00180 -0.00180 2.05750 A16 2.10836 0.00007 0.00000 0.00014 0.00013 2.10849 A17 2.12031 -0.00004 0.00000 0.00077 0.00077 2.12108 A18 2.05450 -0.00003 0.00000 -0.00091 -0.00091 2.05360 A19 2.14938 -0.00001 0.00000 -0.00610 -0.00629 2.14309 A20 2.12071 0.00000 0.00000 -0.00271 -0.00291 2.11780 A21 1.96540 0.00001 0.00000 -0.00179 -0.00200 1.96340 A22 2.15415 0.00146 0.00000 0.01313 0.01172 2.16587 A23 2.12708 0.00094 0.00000 0.00606 0.00546 2.13254 A24 1.73393 -0.01319 0.00000 -0.03325 -0.03308 1.70086 A25 1.98378 -0.00179 0.00000 -0.00446 -0.00550 1.97828 A26 1.70730 0.00977 0.00000 0.03546 0.03560 1.74289 A27 2.14311 -0.00957 0.00000 -0.02155 -0.02230 2.12081 A28 1.99946 -0.00696 0.00000 -0.00938 -0.00837 1.99109 A29 2.28572 -0.00003 0.00000 -0.00889 -0.00889 2.27683 D1 0.00090 0.00038 0.00000 -0.00135 -0.00136 -0.00045 D2 -3.01924 0.00257 0.00000 0.00260 0.00259 -3.01665 D3 -3.13730 -0.00020 0.00000 -0.00320 -0.00320 -3.14050 D4 0.12574 0.00199 0.00000 0.00075 0.00075 0.12649 D5 0.01529 0.00063 0.00000 -0.00047 -0.00047 0.01482 D6 -3.13180 -0.00013 0.00000 -0.00057 -0.00057 -3.13237 D7 -3.12984 0.00124 0.00000 0.00145 0.00145 -3.12838 D8 0.00626 0.00048 0.00000 0.00135 0.00135 0.00761 D9 -0.02818 -0.00150 0.00000 0.00355 0.00354 -0.02464 D10 -3.03654 -0.00031 0.00000 -0.00224 -0.00225 -3.03879 D11 2.99040 -0.00326 0.00000 -0.00043 -0.00043 2.98996 D12 -0.01795 -0.00207 0.00000 -0.00622 -0.00622 -0.02418 D13 -2.80933 -0.00099 0.00000 0.01242 0.01239 -2.79694 D14 -0.01896 -0.00099 0.00000 -0.02570 -0.02566 -0.04462 D15 0.45880 0.00099 0.00000 0.01643 0.01639 0.47519 D16 -3.03402 0.00099 0.00000 -0.02169 -0.02166 -3.05568 D17 0.04159 0.00166 0.00000 -0.00406 -0.00405 0.03754 D18 -3.11310 0.00108 0.00000 -0.00244 -0.00243 -3.11553 D19 3.05026 -0.00047 0.00000 0.00228 0.00226 3.05252 D20 -0.10444 -0.00106 0.00000 0.00390 0.00388 -0.10056 D21 -0.45211 -0.00157 0.00000 0.07237 0.07241 -0.37970 D22 2.90623 -0.00492 0.00000 -0.01382 -0.01388 2.89236 D23 1.06750 -0.00812 0.00000 -0.03643 -0.03640 1.03111 D24 2.82570 0.00000 0.00000 0.06665 0.06668 2.89238 D25 -0.09915 -0.00335 0.00000 -0.01953 -0.01960 -0.11875 D26 -1.93787 -0.00655 0.00000 -0.04214 -0.04212 -1.98000 D27 -0.02622 -0.00065 0.00000 0.00214 0.00215 -0.02408 D28 3.12240 -0.00053 0.00000 0.00274 0.00274 3.12514 D29 3.12901 -0.00004 0.00000 0.00049 0.00049 3.12950 D30 -0.00555 0.00007 0.00000 0.00109 0.00109 -0.00446 D31 -0.00277 -0.00050 0.00000 0.00011 0.00011 -0.00266 D32 -3.13907 0.00023 0.00000 0.00020 0.00020 -3.13886 D33 3.13206 -0.00061 0.00000 -0.00046 -0.00046 3.13161 D34 -0.00424 0.00012 0.00000 -0.00036 -0.00036 -0.00460 D35 -0.69783 0.00014 0.00000 0.00323 0.00246 -0.69537 D36 -2.86636 -0.00004 0.00000 -0.00426 -0.00386 -2.87022 D37 1.75959 0.00083 0.00000 0.02070 0.02115 1.78074 D38 2.33832 -0.00082 0.00000 0.00746 0.00702 2.34534 Item Value Threshold Converged? Maximum Force 0.013192 0.000450 NO RMS Force 0.002904 0.000300 NO Maximum Displacement 0.139441 0.001800 NO RMS Displacement 0.040976 0.001200 NO Predicted change in Energy=-4.451692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473005 -1.385527 -0.500136 2 6 0 0.508010 -0.355422 -0.875758 3 6 0 0.737073 0.998739 -0.379518 4 6 0 1.893260 1.227954 0.482064 5 6 0 2.761705 0.235263 0.785721 6 6 0 2.544120 -1.104316 0.278899 7 1 0 1.294037 -2.392440 -0.876136 8 1 0 2.033037 2.240170 0.862609 9 1 0 3.632454 0.405962 1.415063 10 1 0 3.268135 -1.872352 0.551444 11 6 0 -0.645685 -0.692695 -1.542605 12 1 0 -1.228136 0.025446 -2.108030 13 1 0 -0.846375 -1.714343 -1.839456 14 6 0 -0.181048 1.991359 -0.586364 15 1 0 -0.928840 1.973683 -1.371265 16 1 0 -0.148284 2.929238 -0.045823 17 8 0 -1.800323 1.071819 0.386429 18 16 0 -2.053425 -0.351596 0.258109 19 8 0 -1.781554 -1.424517 1.157407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460624 0.000000 3 C 2.498173 1.460300 0.000000 4 C 2.823405 2.503932 1.460011 0.000000 5 C 2.437444 2.861566 2.457603 1.353455 0.000000 6 C 1.353980 2.457604 2.849872 2.429893 1.448684 7 H 1.089623 2.183410 3.472309 3.912931 3.438116 8 H 3.913616 3.476309 2.182557 1.090382 2.134600 9 H 3.397152 3.948382 3.457621 2.137980 1.087849 10 H 2.136658 3.457784 3.939052 3.392196 2.180229 11 C 2.460814 1.374573 2.475023 3.772853 4.229954 12 H 3.445625 2.162812 2.792328 4.230570 4.933219 13 H 2.698411 2.147030 3.464035 4.642431 4.869369 14 C 3.761208 2.462911 1.367854 2.455010 3.691379 15 H 4.220429 2.781150 2.170102 3.457627 4.614630 16 H 4.631650 3.450870 2.149892 2.709416 4.051790 17 O 4.187986 2.993081 2.651489 3.698118 4.655250 18 S 3.752287 2.801182 3.164941 4.256930 4.879370 19 O 3.652550 3.243274 3.818087 4.582133 4.851208 6 7 8 9 10 6 C 0.000000 7 H 2.134497 0.000000 8 H 3.433294 5.003042 0.000000 9 H 2.180890 4.306837 2.495528 0.000000 10 H 1.090118 2.491092 4.305244 2.463592 0.000000 11 C 3.696237 2.663801 4.643523 5.315762 4.592888 12 H 4.604748 3.704739 4.936086 6.015174 5.557957 13 H 4.044134 2.443187 5.588411 5.928533 4.761361 14 C 4.214074 4.634386 2.657744 4.589335 5.302804 15 H 4.925299 4.924364 3.719399 5.570169 6.008610 16 H 4.860457 5.575838 2.461347 4.774421 5.923168 17 O 4.860176 4.813546 4.035646 5.569248 5.863841 18 S 4.658802 4.081306 4.876663 5.851637 5.542359 19 O 4.425580 3.812011 5.297918 5.720885 5.105595 11 12 13 14 15 11 C 0.000000 12 H 1.083826 0.000000 13 H 1.082664 1.801315 0.000000 14 C 2.886941 2.697531 3.968013 0.000000 15 H 2.686839 2.104288 3.718540 1.084240 0.000000 16 H 3.950463 3.721664 5.026658 1.082994 1.810842 17 O 2.857948 2.764891 3.691515 2.100936 2.159243 18 S 2.310985 2.534142 2.777379 3.115825 3.053927 19 O 3.019242 3.615486 3.152736 4.155786 4.320771 16 17 18 19 16 H 0.000000 17 O 2.523109 0.000000 18 S 3.806022 1.451425 0.000000 19 O 4.803178 2.612748 1.426117 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 -1.421758 -1.401565 0.544799 2 6 0 -0.484293 -0.332929 0.880360 3 6 0 -0.761990 1.000280 0.353186 4 6 0 -1.936215 1.171519 -0.497405 5 6 0 -2.777381 0.145093 -0.763356 6 6 0 -2.511467 -1.173626 -0.225811 7 1 0 -1.206537 -2.392452 0.943674 8 1 0 -2.112493 2.168791 -0.901516 9 1 0 -3.661394 0.272635 -1.384380 10 1 0 -3.214851 -1.970335 -0.468427 11 6 0 0.688185 -0.617246 1.539078 12 1 0 1.255573 0.132824 2.077731 13 1 0 0.924509 -1.624233 1.858905 14 6 0 0.127524 2.025660 0.521662 15 1 0 0.885983 2.051258 1.296040 16 1 0 0.058360 2.947812 -0.042011 17 8 0 1.761387 1.131497 -0.450395 18 16 0 2.060319 -0.279676 -0.289567 19 8 0 1.809877 -1.383321 -1.157356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591982 0.8138329 0.6904537 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2638334894 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\TS\Tasks\Task 3\end_pm6_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.017240 -0.003750 -0.010811 Ang= 2.37 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) = -0.539166577528E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266160 0.000139671 -0.000223794 2 6 0.001167102 0.000348808 0.000287862 3 6 0.001059591 -0.001209310 0.000262936 4 6 -0.000286906 0.000122277 -0.000325043 5 6 0.000120314 -0.000334924 -0.000013184 6 6 0.000162449 0.000229286 0.000177803 7 1 -0.000002483 -0.000004994 0.000014422 8 1 0.000003100 -0.000004902 0.000001264 9 1 -0.000014891 -0.000001005 0.000005802 10 1 -0.000003819 -0.000003389 -0.000002151 11 6 -0.000866851 -0.000101312 0.000067599 12 1 0.000220717 0.000076425 -0.000437125 13 1 0.000213035 -0.000141862 -0.000357299 14 6 -0.001554409 0.000156064 0.000559692 15 1 0.000052902 -0.000009919 -0.000289399 16 1 0.000240646 0.000382375 -0.000161788 17 8 0.000301715 0.001374355 0.000085962 18 16 -0.000594869 -0.000867021 0.000153553 19 8 0.000048817 -0.000150625 0.000192890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554409 RMS 0.000463715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001838636 RMS 0.000438497 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08152 0.00688 0.00837 0.00901 0.01111 Eigenvalues --- 0.01652 0.01672 0.01973 0.02275 0.02310 Eigenvalues --- 0.02633 0.02703 0.02884 0.03045 0.03273 Eigenvalues --- 0.03707 0.06382 0.07643 0.07889 0.08544 Eigenvalues --- 0.09470 0.10293 0.10802 0.10943 0.11159 Eigenvalues --- 0.11261 0.13788 0.14837 0.14993 0.16492 Eigenvalues --- 0.19247 0.20991 0.24395 0.26263 0.26367 Eigenvalues --- 0.26793 0.27156 0.27484 0.27949 0.28063 Eigenvalues --- 0.29653 0.40532 0.41408 0.43059 0.46019 Eigenvalues --- 0.48936 0.57361 0.63808 0.66520 0.70481 Eigenvalues --- 0.81063 Eigenvectors required to have negative eigenvalues: R17 D21 D15 D24 D13 1 -0.66165 -0.28440 0.28247 -0.23766 0.21320 R19 R18 R5 A29 R7 1 0.20086 -0.16468 0.16146 -0.13481 0.13279 RFO step: Lambda0=2.276313342D-07 Lambda=-4.65181719D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00623086 RMS(Int)= 0.00001802 Iteration 2 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76018 -0.00020 0.00000 -0.00030 -0.00030 2.75988 R2 2.55865 0.00013 0.00000 0.00024 0.00024 2.55889 R3 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R4 2.75957 -0.00015 0.00000 -0.00052 -0.00052 2.75904 R5 2.59757 0.00076 0.00000 -0.00012 -0.00012 2.59744 R6 2.75902 -0.00023 0.00000 -0.00105 -0.00105 2.75797 R7 2.58487 0.00157 0.00000 0.00184 0.00184 2.58671 R8 2.55766 0.00017 0.00000 0.00043 0.00043 2.55808 R9 2.06052 0.00000 0.00000 -0.00004 -0.00004 2.06049 R10 2.73762 -0.00029 0.00000 -0.00029 -0.00029 2.73732 R11 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 2.04814 0.00016 0.00000 -0.00018 -0.00018 2.04795 R14 2.04594 0.00019 0.00000 0.00012 0.00012 2.04606 R15 2.04892 0.00018 0.00000 0.00082 0.00082 2.04973 R16 2.04656 0.00026 0.00000 0.00055 0.00055 2.04711 R17 3.97019 0.00017 0.00000 -0.00563 -0.00564 3.96456 R18 4.08038 0.00006 0.00000 0.00066 0.00066 4.08104 R19 2.74280 0.00106 0.00000 0.00162 0.00162 2.74442 R20 2.69497 0.00024 0.00000 -0.00039 -0.00039 2.69458 A1 2.12250 0.00005 0.00000 -0.00029 -0.00029 2.12221 A2 2.04256 -0.00002 0.00000 0.00027 0.00027 2.04283 A3 2.11812 -0.00003 0.00000 0.00002 0.00002 2.11814 A4 2.05214 0.00003 0.00000 -0.00006 -0.00006 2.05207 A5 2.10160 -0.00018 0.00000 0.00092 0.00092 2.10252 A6 2.12239 0.00018 0.00000 -0.00067 -0.00067 2.12172 A7 2.06047 -0.00004 0.00000 0.00067 0.00067 2.06114 A8 2.11327 0.00058 0.00000 -0.00123 -0.00123 2.11204 A9 2.10232 -0.00051 0.00000 0.00100 0.00100 2.10331 A10 2.12395 0.00009 0.00000 -0.00035 -0.00035 2.12360 A11 2.04116 -0.00004 0.00000 0.00041 0.00041 2.04157 A12 2.11802 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A13 2.09827 -0.00006 0.00000 -0.00006 -0.00006 2.09821 A14 2.12740 0.00003 0.00000 -0.00011 -0.00011 2.12729 A15 2.05750 0.00003 0.00000 0.00017 0.00017 2.05766 A16 2.10849 -0.00006 0.00000 0.00015 0.00015 2.10864 A17 2.12108 0.00002 0.00000 -0.00019 -0.00019 2.12089 A18 2.05360 0.00004 0.00000 0.00004 0.00004 2.05364 A19 2.14309 -0.00015 0.00000 -0.00020 -0.00020 2.14289 A20 2.11780 -0.00013 0.00000 -0.00030 -0.00030 2.11750 A21 1.96340 0.00004 0.00000 -0.00052 -0.00053 1.96288 A22 2.16587 -0.00030 0.00000 -0.00236 -0.00238 2.16349 A23 2.13254 -0.00006 0.00000 0.00089 0.00087 2.13340 A24 1.70086 0.00184 0.00000 0.00477 0.00478 1.70563 A25 1.97828 0.00026 0.00000 0.00022 0.00020 1.97849 A26 1.74289 -0.00116 0.00000 0.00198 0.00198 1.74487 A27 2.12081 0.00101 0.00000 -0.00260 -0.00260 2.11821 A28 1.99109 0.00063 0.00000 -0.00499 -0.00499 1.98610 A29 2.27683 -0.00013 0.00000 -0.00029 -0.00029 2.27654 D1 -0.00045 -0.00006 0.00000 -0.00185 -0.00185 -0.00230 D2 -3.01665 -0.00036 0.00000 -0.00350 -0.00350 -3.02015 D3 -3.14050 0.00001 0.00000 -0.00201 -0.00201 3.14067 D4 0.12649 -0.00029 0.00000 -0.00367 -0.00367 0.12282 D5 0.01482 -0.00010 0.00000 -0.00008 -0.00008 0.01474 D6 -3.13237 0.00001 0.00000 0.00009 0.00009 -3.13228 D7 -3.12838 -0.00017 0.00000 0.00009 0.00009 -3.12830 D8 0.00761 -0.00006 0.00000 0.00026 0.00026 0.00788 D9 -0.02464 0.00024 0.00000 0.00304 0.00304 -0.02160 D10 -3.03879 0.00000 0.00000 -0.00098 -0.00098 -3.03977 D11 2.98996 0.00051 0.00000 0.00484 0.00484 2.99480 D12 -0.02418 0.00027 0.00000 0.00081 0.00082 -0.02336 D13 -2.79694 0.00055 0.00000 -0.00007 -0.00007 -2.79701 D14 -0.04462 -0.00020 0.00000 -0.00343 -0.00343 -0.04805 D15 0.47519 0.00025 0.00000 -0.00185 -0.00185 0.47334 D16 -3.05568 -0.00049 0.00000 -0.00521 -0.00521 -3.06088 D17 0.03754 -0.00026 0.00000 -0.00251 -0.00251 0.03504 D18 -3.11553 -0.00016 0.00000 -0.00185 -0.00185 -3.11738 D19 3.05252 0.00006 0.00000 0.00132 0.00132 3.05384 D20 -0.10056 0.00016 0.00000 0.00198 0.00198 -0.09857 D21 -0.37970 0.00001 0.00000 0.00124 0.00124 -0.37846 D22 2.89236 0.00097 0.00000 0.01368 0.01368 2.90604 D23 1.03111 0.00113 0.00000 0.00764 0.00763 1.03874 D24 2.89238 -0.00027 0.00000 -0.00286 -0.00285 2.88953 D25 -0.11875 0.00070 0.00000 0.00959 0.00959 -0.10916 D26 -1.98000 0.00085 0.00000 0.00355 0.00354 -1.97646 D27 -0.02408 0.00010 0.00000 0.00060 0.00060 -0.02348 D28 3.12514 0.00010 0.00000 0.00068 0.00068 3.12582 D29 3.12950 0.00000 0.00000 -0.00009 -0.00009 3.12941 D30 -0.00446 -0.00001 0.00000 -0.00001 -0.00001 -0.00448 D31 -0.00266 0.00008 0.00000 0.00076 0.00076 -0.00190 D32 -3.13886 -0.00003 0.00000 0.00059 0.00059 -3.13827 D33 3.13161 0.00009 0.00000 0.00068 0.00068 3.13229 D34 -0.00460 -0.00002 0.00000 0.00051 0.00051 -0.00409 D35 -0.69537 0.00015 0.00000 -0.00262 -0.00262 -0.69799 D36 -2.87022 -0.00002 0.00000 -0.00555 -0.00555 -2.87577 D37 1.78074 -0.00007 0.00000 0.00046 0.00046 1.78120 D38 2.34534 0.00011 0.00000 -0.00085 -0.00085 2.34448 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.021958 0.001800 NO RMS Displacement 0.006224 0.001200 NO Predicted change in Energy=-2.315813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475499 -1.386608 -0.501886 2 6 0 0.509460 -0.357281 -0.876327 3 6 0 0.735749 0.995799 -0.376690 4 6 0 1.891977 1.226413 0.483519 5 6 0 2.762242 0.234537 0.785628 6 6 0 2.546287 -1.104666 0.277556 7 1 0 1.297817 -2.393391 -0.878723 8 1 0 2.030493 2.238381 0.865131 9 1 0 3.633033 0.405967 1.414634 10 1 0 3.271255 -1.872102 0.549234 11 6 0 -0.642195 -0.693355 -1.547159 12 1 0 -1.224030 0.026362 -2.111028 13 1 0 -0.839214 -1.713708 -1.851076 14 6 0 -0.184757 1.987385 -0.584341 15 1 0 -0.930660 1.966502 -1.371554 16 1 0 -0.148949 2.929862 -0.051461 17 8 0 -1.803522 1.078651 0.393009 18 16 0 -2.060031 -0.345219 0.266820 19 8 0 -1.789291 -1.417105 1.167367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460463 0.000000 3 C 2.497753 1.460023 0.000000 4 C 2.823537 2.503722 1.459454 0.000000 5 C 2.437521 2.861358 2.457067 1.353680 0.000000 6 C 1.354107 2.457375 2.849217 2.429912 1.448530 7 H 1.089582 2.183405 3.471969 3.913019 3.438112 8 H 3.913732 3.476158 2.182313 1.090363 2.134752 9 H 3.397253 3.948134 3.457022 2.138079 1.087803 10 H 2.136655 3.457516 3.938398 3.392274 2.180115 11 C 2.461265 1.374508 2.474261 3.772426 4.230020 12 H 3.445763 2.162558 2.790783 4.228628 4.931968 13 H 2.699112 2.146847 3.463488 4.642635 4.870149 14 C 3.761260 2.462651 1.368829 2.456059 3.692437 15 H 4.217733 2.778338 2.170008 3.457789 4.614180 16 H 4.633965 3.452421 2.151526 2.711701 4.054692 17 O 4.198848 3.003831 2.654657 3.699560 4.659708 18 S 3.765020 2.812333 3.166832 4.258563 4.884629 19 O 3.666905 3.253332 3.818645 4.583402 4.856964 6 7 8 9 10 6 C 0.000000 7 H 2.134589 0.000000 8 H 3.433257 5.003115 0.000000 9 H 2.180820 4.306870 2.495562 0.000000 10 H 1.090112 2.491036 4.305270 2.463615 0.000000 11 C 3.696644 2.664691 4.643003 5.315854 4.593408 12 H 4.604329 3.705873 4.933808 6.013772 5.557764 13 H 4.045197 2.444246 5.588560 5.929493 4.762618 14 C 4.214528 4.634208 2.659191 4.590458 5.303267 15 H 4.923494 4.921144 3.720900 5.570045 6.006695 16 H 4.863123 5.578039 2.463383 4.777329 5.926001 17 O 4.868371 4.826042 4.033305 5.572465 5.872368 18 S 4.668516 4.096636 4.874972 5.856001 5.552814 19 O 4.436960 3.830124 5.295722 5.725935 5.118421 11 12 13 14 15 11 C 0.000000 12 H 1.083730 0.000000 13 H 1.082730 1.800973 0.000000 14 C 2.884897 2.693784 3.966235 0.000000 15 H 2.681210 2.096910 3.712445 1.084671 0.000000 16 H 3.950709 3.718592 5.027706 1.083285 1.811568 17 O 2.872792 2.777286 3.709862 2.097954 2.159595 18 S 2.328514 2.547770 2.801543 3.111619 3.050214 19 O 3.034518 3.626429 3.178305 4.151332 4.316499 16 17 18 19 16 H 0.000000 17 O 2.522330 0.000000 18 S 3.805220 1.452283 0.000000 19 O 4.803372 2.613165 1.425912 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 -1.432280 -1.400858 0.541035 2 6 0 -0.491216 -0.337104 0.881297 3 6 0 -0.760044 0.997421 0.353621 4 6 0 -1.931130 1.176422 -0.498742 5 6 0 -2.776742 0.154383 -0.768605 6 6 0 -2.518539 -1.166364 -0.232697 7 1 0 -1.222897 -2.393464 0.938632 8 1 0 -2.101557 2.175172 -0.901663 9 1 0 -3.658465 0.287376 -1.391657 10 1 0 -3.224806 -1.959424 -0.478842 11 6 0 0.676238 -0.625976 1.546787 12 1 0 1.243806 0.122190 2.087698 13 1 0 0.904562 -1.633290 1.871580 14 6 0 0.134809 2.018375 0.528506 15 1 0 0.889187 2.036047 1.307681 16 1 0 0.067387 2.947016 -0.025195 17 8 0 1.767786 1.132120 -0.445838 18 16 0 2.064876 -0.280907 -0.290219 19 8 0 1.814488 -1.380231 -1.163155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573033 0.8107246 0.6893810 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0766612873 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\TS\Tasks\Task 3\end_pm6_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001799 0.000993 0.001175 Ang= -0.27 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) = -0.540719153162E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007432 -0.000015336 0.000016002 2 6 -0.000154732 -0.000022529 0.000023399 3 6 0.000040047 0.000083505 -0.000026320 4 6 -0.000001758 -0.000009942 -0.000004996 5 6 -0.000003537 0.000002108 0.000000153 6 6 -0.000004468 -0.000001833 -0.000006401 7 1 0.000000665 0.000001851 -0.000001975 8 1 0.000001022 -0.000000616 0.000000557 9 1 0.000000295 0.000001033 -0.000001022 10 1 -0.000000540 -0.000000094 0.000000103 11 6 0.000016131 0.000073719 0.000102992 12 1 -0.000039410 -0.000043928 0.000085918 13 1 -0.000069143 0.000049957 0.000105852 14 6 -0.000158615 -0.000038325 0.000053568 15 1 0.000032530 0.000010688 -0.000000274 16 1 0.000049097 -0.000017344 0.000020597 17 8 0.000089459 -0.000067945 -0.000112996 18 16 0.000198050 -0.000034227 -0.000205507 19 8 -0.000002524 0.000029259 -0.000049650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205507 RMS 0.000062944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870933 RMS 0.000192492 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08375 0.00242 0.00802 0.00864 0.01112 Eigenvalues --- 0.01332 0.01681 0.01897 0.02213 0.02279 Eigenvalues --- 0.02429 0.02716 0.02862 0.03037 0.03214 Eigenvalues --- 0.03649 0.06297 0.07850 0.07946 0.08544 Eigenvalues --- 0.09558 0.10292 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13788 0.14838 0.15017 0.16493 Eigenvalues --- 0.19314 0.22472 0.24713 0.26263 0.26367 Eigenvalues --- 0.26802 0.27155 0.27489 0.28004 0.28066 Eigenvalues --- 0.29660 0.40571 0.41529 0.43189 0.46019 Eigenvalues --- 0.49307 0.58386 0.63808 0.66519 0.70533 Eigenvalues --- 0.83047 Eigenvectors required to have negative eigenvalues: R17 D21 D15 D24 R19 1 -0.67219 -0.24935 0.24882 -0.24180 0.20237 D13 A28 R5 R18 A26 1 0.19077 -0.16912 0.15504 -0.15475 0.14763 RFO step: Lambda0=4.900077436D-06 Lambda=-7.17134146D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258826 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75988 0.00000 0.00000 0.00021 0.00021 2.76009 R2 2.55889 0.00001 0.00000 -0.00015 -0.00015 2.55875 R3 2.05901 0.00000 0.00000 0.00003 0.00003 2.05905 R4 2.75904 -0.00015 0.00000 0.00055 0.00055 2.75959 R5 2.59744 -0.00009 0.00000 -0.00038 -0.00038 2.59707 R6 2.75797 -0.00003 0.00000 0.00035 0.00035 2.75832 R7 2.58671 -0.00018 0.00000 -0.00072 -0.00072 2.58599 R8 2.55808 0.00002 0.00000 -0.00018 -0.00018 2.55790 R9 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R10 2.73732 0.00004 0.00000 0.00019 0.00019 2.73752 R11 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R14 2.04606 -0.00006 0.00000 -0.00004 -0.00004 2.04602 R15 2.04973 -0.00002 0.00000 -0.00023 -0.00023 2.04950 R16 2.04711 0.00000 0.00000 -0.00005 -0.00005 2.04706 R17 3.96456 -0.00029 0.00000 0.00822 0.00822 3.97278 R18 4.08104 -0.00006 0.00000 0.00048 0.00048 4.08152 R19 2.74442 -0.00001 0.00000 -0.00083 -0.00083 2.74359 R20 2.69458 -0.00005 0.00000 -0.00004 -0.00004 2.69454 A1 2.12221 -0.00005 0.00000 0.00011 0.00011 2.12232 A2 2.04283 0.00002 0.00000 -0.00010 -0.00010 2.04273 A3 2.11814 0.00003 0.00000 0.00000 0.00000 2.11814 A4 2.05207 0.00004 0.00000 -0.00004 -0.00004 2.05203 A5 2.10252 0.00015 0.00000 -0.00026 -0.00026 2.10226 A6 2.12172 -0.00020 0.00000 0.00034 0.00034 2.12206 A7 2.06114 0.00006 0.00000 -0.00023 -0.00023 2.06091 A8 2.11204 -0.00041 0.00000 0.00029 0.00029 2.11233 A9 2.10331 0.00034 0.00000 -0.00006 -0.00006 2.10326 A10 2.12360 -0.00005 0.00000 0.00014 0.00014 2.12374 A11 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A12 2.11796 0.00003 0.00000 0.00001 0.00001 2.11797 A13 2.09821 0.00000 0.00000 0.00006 0.00006 2.09827 A14 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A15 2.05766 0.00000 0.00000 -0.00009 -0.00009 2.05758 A16 2.10864 0.00000 0.00000 -0.00001 -0.00001 2.10863 A17 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A18 2.05364 0.00000 0.00000 -0.00005 -0.00005 2.05359 A19 2.14289 0.00005 0.00000 0.00030 0.00030 2.14318 A20 2.11750 0.00004 0.00000 0.00035 0.00035 2.11785 A21 1.96288 -0.00003 0.00000 0.00004 0.00004 1.96291 A22 2.16349 0.00010 0.00000 0.00063 0.00062 2.16411 A23 2.13340 0.00000 0.00000 -0.00031 -0.00031 2.13309 A24 1.70563 -0.00087 0.00000 -0.00151 -0.00151 1.70412 A25 1.97849 -0.00008 0.00000 -0.00005 -0.00005 1.97844 A26 1.74487 0.00070 0.00000 0.00308 0.00308 1.74795 A27 2.11821 -0.00054 0.00000 -0.00004 -0.00004 2.11817 A28 1.98610 -0.00038 0.00000 0.00043 0.00044 1.98654 A29 2.27654 0.00004 0.00000 0.00055 0.00055 2.27710 D1 -0.00230 0.00002 0.00000 -0.00089 -0.00089 -0.00319 D2 -3.02015 0.00018 0.00000 -0.00123 -0.00123 -3.02138 D3 3.14067 -0.00001 0.00000 -0.00092 -0.00092 3.13975 D4 0.12282 0.00014 0.00000 -0.00126 -0.00126 0.12157 D5 0.01474 0.00005 0.00000 0.00012 0.00012 0.01485 D6 -3.13228 -0.00001 0.00000 0.00004 0.00004 -3.13223 D7 -3.12830 0.00009 0.00000 0.00015 0.00015 -3.12815 D8 0.00788 0.00003 0.00000 0.00007 0.00007 0.00795 D9 -0.02160 -0.00010 0.00000 0.00119 0.00119 -0.02041 D10 -3.03977 0.00000 0.00000 0.00117 0.00117 -3.03859 D11 2.99480 -0.00023 0.00000 0.00149 0.00149 2.99629 D12 -0.02336 -0.00013 0.00000 0.00147 0.00147 -0.02189 D13 -2.79701 -0.00015 0.00000 -0.00151 -0.00151 -2.79853 D14 -0.04805 0.00003 0.00000 0.00066 0.00066 -0.04739 D15 0.47334 0.00000 0.00000 -0.00183 -0.00184 0.47151 D16 -3.06088 0.00018 0.00000 0.00034 0.00034 -3.06054 D17 0.03504 0.00012 0.00000 -0.00078 -0.00078 0.03426 D18 -3.11738 0.00008 0.00000 -0.00069 -0.00069 -3.11807 D19 3.05384 -0.00004 0.00000 -0.00074 -0.00074 3.05311 D20 -0.09857 -0.00008 0.00000 -0.00065 -0.00065 -0.09922 D21 -0.37846 -0.00014 0.00000 0.00252 0.00252 -0.37594 D22 2.90604 -0.00034 0.00000 0.00008 0.00008 2.90611 D23 1.03874 -0.00059 0.00000 -0.00255 -0.00255 1.03619 D24 2.88953 -0.00002 0.00000 0.00251 0.00251 2.89205 D25 -0.10916 -0.00022 0.00000 0.00007 0.00007 -0.10909 D26 -1.97646 -0.00047 0.00000 -0.00255 -0.00256 -1.97901 D27 -0.02348 -0.00005 0.00000 -0.00001 -0.00001 -0.02349 D28 3.12582 -0.00004 0.00000 0.00001 0.00001 3.12583 D29 3.12941 -0.00001 0.00000 -0.00010 -0.00010 3.12931 D30 -0.00448 0.00000 0.00000 -0.00008 -0.00008 -0.00456 D31 -0.00190 -0.00003 0.00000 0.00035 0.00035 -0.00155 D32 -3.13827 0.00002 0.00000 0.00042 0.00042 -3.13785 D33 3.13229 -0.00004 0.00000 0.00034 0.00034 3.13262 D34 -0.00409 0.00001 0.00000 0.00041 0.00041 -0.00368 D35 -0.69799 -0.00007 0.00000 -0.00019 -0.00019 -0.69818 D36 -2.87577 0.00000 0.00000 -0.00028 -0.00028 -2.87605 D37 1.78120 0.00002 0.00000 0.00099 0.00099 1.78219 D38 2.34448 -0.00005 0.00000 0.00057 0.00057 2.34505 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.009620 0.001800 NO RMS Displacement 0.002591 0.001200 NO Predicted change in Energy=-1.135543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474236 -1.386346 -0.500088 2 6 0 0.509012 -0.356515 -0.875683 3 6 0 0.736262 0.997045 -0.376933 4 6 0 1.893499 1.227438 0.482294 5 6 0 2.763008 0.235191 0.784928 6 6 0 2.545528 -1.104525 0.278570 7 1 0 1.295336 -2.393464 -0.875503 8 1 0 2.033145 2.239712 0.862701 9 1 0 3.634407 0.406525 1.413143 10 1 0 3.269825 -1.872319 0.551027 11 6 0 -0.642234 -0.692508 -1.546849 12 1 0 -1.224377 0.027125 -2.110512 13 1 0 -0.840132 -1.712962 -1.849776 14 6 0 -0.183538 1.988840 -0.584199 15 1 0 -0.931721 1.967621 -1.369070 16 1 0 -0.146364 2.931444 -0.051688 17 8 0 -1.805023 1.074889 0.393121 18 16 0 -2.060002 -0.348573 0.264300 19 8 0 -1.789703 -1.422196 1.162871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460576 0.000000 3 C 2.498064 1.460314 0.000000 4 C 2.823602 2.503960 1.459640 0.000000 5 C 2.437536 2.861511 2.457243 1.353584 0.000000 6 C 1.354030 2.457482 2.849513 2.429959 1.448632 7 H 1.089600 2.183453 3.472274 3.913100 3.438156 8 H 3.913805 3.476400 2.182389 1.090371 2.134679 9 H 3.397231 3.948297 3.457214 2.138023 1.087817 10 H 2.136622 3.457637 3.938693 3.392270 2.180177 11 C 2.461009 1.374308 2.474579 3.772738 4.230069 12 H 3.445850 2.162550 2.791084 4.229013 4.932151 13 H 2.699006 2.146856 3.463873 4.642977 4.870275 14 C 3.761273 2.462779 1.368448 2.455855 3.692144 15 H 4.218158 2.778624 2.169913 3.457931 4.614331 16 H 4.633651 3.452413 2.150980 2.711054 4.053906 17 O 4.196313 3.002256 2.656534 3.702740 4.661064 18 S 3.761928 2.810597 3.168747 4.261631 4.886027 19 O 3.663334 3.251994 3.821547 4.587997 4.859727 6 7 8 9 10 6 C 0.000000 7 H 2.134532 0.000000 8 H 3.433317 5.003203 0.000000 9 H 2.180869 4.306866 2.495516 0.000000 10 H 1.090114 2.491022 4.305266 2.463595 0.000000 11 C 3.696449 2.664233 4.643436 5.315928 4.593174 12 H 4.604404 3.705868 4.934267 6.013974 5.557836 13 H 4.045088 2.443872 5.588996 5.929617 4.762457 14 C 4.214390 4.634277 2.658973 4.590185 5.303113 15 H 4.923826 4.921632 3.720923 5.570212 6.007071 16 H 4.862551 5.577797 2.462694 4.776523 5.925349 17 O 4.867264 4.821940 4.038422 5.574456 5.870695 18 S 4.667180 4.091335 4.879667 5.858012 5.550772 19 O 4.435891 3.823061 5.302248 5.729557 5.116228 11 12 13 14 15 11 C 0.000000 12 H 1.083734 0.000000 13 H 1.082707 1.800980 0.000000 14 C 2.885606 2.694681 3.966880 0.000000 15 H 2.681733 2.097834 3.712971 1.084551 0.000000 16 H 3.951508 3.719669 5.028413 1.083259 1.811418 17 O 2.870410 2.775453 3.705903 2.102302 2.159848 18 S 2.325643 2.545418 2.796240 3.115215 3.050519 19 O 3.031783 3.624247 3.172108 4.155380 4.317142 16 17 18 19 16 H 0.000000 17 O 2.528992 0.000000 18 S 3.810560 1.451845 0.000000 19 O 4.809355 2.613079 1.425888 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 -1.427912 -1.401957 0.541224 2 6 0 -0.489586 -0.335378 0.880685 3 6 0 -0.762459 0.998433 0.352473 4 6 0 -1.935499 1.173800 -0.498275 5 6 0 -2.778466 0.149360 -0.766829 6 6 0 -2.515684 -1.170720 -0.231227 7 1 0 -1.215023 -2.393987 0.938443 8 1 0 -2.109364 2.172016 -0.901071 9 1 0 -3.661492 0.279716 -1.388615 10 1 0 -3.219841 -1.965866 -0.476691 11 6 0 0.678514 -0.620998 1.546031 12 1 0 1.245254 0.128892 2.085429 13 1 0 0.909982 -1.627551 1.870882 14 6 0 0.129726 2.021591 0.525109 15 1 0 0.886881 2.041410 1.301366 16 1 0 0.058663 2.949518 -0.029284 17 8 0 1.766683 1.132340 -0.449200 18 16 0 2.065239 -0.279466 -0.289444 19 8 0 1.816980 -1.382026 -1.158862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575934 0.8108789 0.6889767 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0722086626 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\TS\Tasks\Task 3\end_pm6_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000907 -0.000136 -0.000758 Ang= 0.14 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) = -0.540824471210E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011390 0.000002593 -0.000006370 2 6 0.000028718 0.000007801 0.000037396 3 6 0.000055286 -0.000044957 -0.000018799 4 6 -0.000014105 0.000005194 -0.000012927 5 6 0.000005192 -0.000014634 -0.000001591 6 6 0.000005046 0.000009011 0.000010329 7 1 0.000002988 0.000001332 -0.000005333 8 1 0.000000029 0.000000024 -0.000000725 9 1 -0.000000742 -0.000000497 0.000000533 10 1 0.000000322 0.000000404 -0.000000475 11 6 -0.000035316 0.000010933 0.000001016 12 1 0.000008007 -0.000000978 -0.000006931 13 1 -0.000000263 -0.000001487 0.000007208 14 6 -0.000071657 0.000023276 0.000011898 15 1 0.000005786 0.000000579 -0.000010120 16 1 0.000012195 0.000003597 0.000016075 17 8 0.000014015 0.000055198 -0.000017848 18 16 -0.000004613 -0.000056337 -0.000004600 19 8 0.000000504 -0.000001053 0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071657 RMS 0.000020294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057288 RMS 0.000011929 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07769 0.00423 0.00781 0.00864 0.01108 Eigenvalues --- 0.01347 0.01683 0.01894 0.02228 0.02278 Eigenvalues --- 0.02457 0.02704 0.02798 0.03038 0.03192 Eigenvalues --- 0.03636 0.06264 0.07850 0.07918 0.08541 Eigenvalues --- 0.09555 0.10291 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13787 0.14838 0.15013 0.16493 Eigenvalues --- 0.19314 0.22305 0.24637 0.26263 0.26367 Eigenvalues --- 0.26799 0.27152 0.27489 0.27997 0.28065 Eigenvalues --- 0.29627 0.40565 0.41534 0.43166 0.46009 Eigenvalues --- 0.49350 0.58459 0.63808 0.66517 0.70533 Eigenvalues --- 0.83164 Eigenvectors required to have negative eigenvalues: R17 D15 D24 D21 D13 1 -0.65401 0.26234 -0.23414 -0.23332 0.20119 R19 A28 A26 D14 R5 1 0.20014 -0.18013 0.15607 -0.15510 0.15509 RFO step: Lambda0=4.289837682D-08 Lambda=-1.25773290D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051658 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76009 -0.00001 0.00000 0.00000 0.00000 2.76009 R2 2.55875 0.00001 0.00000 0.00000 0.00000 2.55875 R3 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R4 2.75959 -0.00003 0.00000 -0.00003 -0.00003 2.75956 R5 2.59707 0.00002 0.00000 0.00002 0.00002 2.59708 R6 2.75832 -0.00001 0.00000 0.00001 0.00001 2.75833 R7 2.58599 0.00005 0.00000 0.00007 0.00007 2.58606 R8 2.55790 0.00001 0.00000 0.00001 0.00001 2.55791 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.73752 -0.00001 0.00000 -0.00002 -0.00002 2.73750 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04795 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R15 2.04950 0.00000 0.00000 -0.00003 -0.00003 2.04947 R16 2.04706 0.00001 0.00000 0.00005 0.00005 2.04711 R17 3.97278 -0.00001 0.00000 0.00024 0.00024 3.97302 R18 4.08152 0.00000 0.00000 0.00005 0.00005 4.08157 R19 2.74359 0.00006 0.00000 0.00002 0.00002 2.74360 R20 2.69454 0.00000 0.00000 -0.00001 -0.00001 2.69453 A1 2.12232 -0.00001 0.00000 0.00001 0.00001 2.12233 A2 2.04273 0.00000 0.00000 -0.00001 -0.00001 2.04271 A3 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A4 2.05203 0.00001 0.00000 0.00003 0.00003 2.05206 A5 2.10226 0.00001 0.00000 -0.00005 -0.00005 2.10221 A6 2.12206 -0.00002 0.00000 0.00003 0.00003 2.12209 A7 2.06091 0.00000 0.00000 -0.00005 -0.00005 2.06086 A8 2.11233 -0.00002 0.00000 0.00017 0.00017 2.11250 A9 2.10326 0.00001 0.00000 -0.00016 -0.00016 2.10309 A10 2.12374 0.00000 0.00000 0.00004 0.00004 2.12378 A11 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A12 2.11797 0.00000 0.00000 -0.00003 -0.00003 2.11794 A13 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09826 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05758 0.00000 0.00000 0.00001 0.00001 2.05758 A16 2.10863 0.00000 0.00000 -0.00002 -0.00002 2.10861 A17 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A18 2.05359 0.00000 0.00000 0.00001 0.00001 2.05360 A19 2.14318 0.00000 0.00000 -0.00005 -0.00005 2.14313 A20 2.11785 0.00000 0.00000 -0.00004 -0.00004 2.11781 A21 1.96291 0.00000 0.00000 0.00012 0.00012 1.96304 A22 2.16411 0.00000 0.00000 0.00007 0.00007 2.16419 A23 2.13309 -0.00001 0.00000 -0.00023 -0.00023 2.13286 A24 1.70412 -0.00002 0.00000 0.00028 0.00028 1.70440 A25 1.97844 0.00001 0.00000 0.00022 0.00022 1.97866 A26 1.74795 0.00002 0.00000 -0.00067 -0.00067 1.74728 A27 2.11817 -0.00001 0.00000 0.00033 0.00033 2.11850 A28 1.98654 0.00000 0.00000 0.00095 0.00095 1.98749 A29 2.27710 0.00000 0.00000 -0.00001 -0.00001 2.27708 D1 -0.00319 0.00000 0.00000 0.00057 0.00057 -0.00263 D2 -3.02138 0.00001 0.00000 0.00046 0.00046 -3.02092 D3 3.13975 0.00000 0.00000 0.00075 0.00075 3.14050 D4 0.12157 0.00001 0.00000 0.00065 0.00065 0.12221 D5 0.01485 0.00000 0.00000 -0.00023 -0.00023 0.01462 D6 -3.13223 0.00000 0.00000 -0.00008 -0.00008 -3.13231 D7 -3.12815 0.00000 0.00000 -0.00043 -0.00043 -3.12858 D8 0.00795 0.00000 0.00000 -0.00027 -0.00027 0.00768 D9 -0.02041 0.00000 0.00000 -0.00052 -0.00052 -0.02093 D10 -3.03859 0.00000 0.00000 -0.00008 -0.00008 -3.03868 D11 2.99629 -0.00001 0.00000 -0.00042 -0.00042 2.99587 D12 -0.02189 0.00000 0.00000 0.00002 0.00002 -0.02187 D13 -2.79853 0.00001 0.00000 0.00030 0.00030 -2.79823 D14 -0.04739 0.00000 0.00000 0.00042 0.00042 -0.04697 D15 0.47151 0.00001 0.00000 0.00019 0.00019 0.47170 D16 -3.06054 0.00001 0.00000 0.00031 0.00031 -3.06023 D17 0.03426 0.00000 0.00000 0.00018 0.00018 0.03443 D18 -3.11807 0.00000 0.00000 0.00014 0.00014 -3.11794 D19 3.05311 -0.00001 0.00000 -0.00024 -0.00024 3.05287 D20 -0.09922 -0.00001 0.00000 -0.00028 -0.00028 -0.09950 D21 -0.37594 -0.00002 0.00000 -0.00068 -0.00068 -0.37662 D22 2.90611 -0.00001 0.00000 -0.00129 -0.00129 2.90482 D23 1.03619 -0.00003 0.00000 -0.00059 -0.00059 1.03560 D24 2.89205 -0.00001 0.00000 -0.00024 -0.00024 2.89181 D25 -0.10909 -0.00001 0.00000 -0.00085 -0.00085 -0.10993 D26 -1.97901 -0.00002 0.00000 -0.00014 -0.00014 -1.97915 D27 -0.02349 0.00000 0.00000 0.00017 0.00017 -0.02332 D28 3.12583 0.00000 0.00000 0.00008 0.00008 3.12591 D29 3.12931 0.00000 0.00000 0.00021 0.00021 3.12952 D30 -0.00456 0.00000 0.00000 0.00012 0.00012 -0.00444 D31 -0.00155 0.00000 0.00000 -0.00014 -0.00014 -0.00169 D32 -3.13785 0.00000 0.00000 -0.00029 -0.00029 -3.13814 D33 3.13262 0.00000 0.00000 -0.00006 -0.00006 3.13257 D34 -0.00368 0.00000 0.00000 -0.00021 -0.00021 -0.00389 D35 -0.69818 0.00000 0.00000 0.00142 0.00142 -0.69676 D36 -2.87605 0.00001 0.00000 0.00177 0.00177 -2.87428 D37 1.78219 0.00000 0.00000 -0.00114 -0.00114 1.78105 D38 2.34505 0.00000 0.00000 -0.00079 -0.00079 2.34426 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001964 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-4.143729D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474440 -1.386330 -0.500411 2 6 0 0.509075 -0.356564 -0.875821 3 6 0 0.736347 0.997027 -0.377219 4 6 0 1.893421 1.227350 0.482260 5 6 0 2.762852 0.235086 0.785081 6 6 0 2.545564 -1.104569 0.278503 7 1 0 1.295877 -2.393318 -0.876334 8 1 0 2.033046 2.239623 0.862680 9 1 0 3.634079 0.406387 1.413544 10 1 0 3.269928 -1.872326 0.550882 11 6 0 -0.642250 -0.692694 -1.546802 12 1 0 -1.224384 0.026849 -2.110577 13 1 0 -0.840219 -1.713253 -1.849335 14 6 0 -0.183418 1.988944 -0.584306 15 1 0 -0.931391 1.968153 -1.369367 16 1 0 -0.146517 2.931036 -0.050820 17 8 0 -1.805572 1.075044 0.392227 18 16 0 -2.060233 -0.348587 0.264559 19 8 0 -1.789481 -1.421435 1.163910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460576 0.000000 3 C 2.498070 1.460296 0.000000 4 C 2.823563 2.503913 1.459648 0.000000 5 C 2.437516 2.861496 2.457278 1.353587 0.000000 6 C 1.354032 2.457491 2.849551 2.429949 1.448624 7 H 1.089599 2.183443 3.472266 3.913064 3.438142 8 H 3.913770 3.476357 2.182388 1.090373 2.134668 9 H 3.397219 3.948282 3.457244 2.138027 1.087817 10 H 2.136629 3.457647 3.938730 3.392266 2.180175 11 C 2.460984 1.374318 2.474594 3.772703 4.230033 12 H 3.445775 2.162524 2.791101 4.229032 4.932165 13 H 2.698912 2.146842 3.463858 4.642873 4.870144 14 C 3.761384 2.462911 1.368485 2.455779 3.692119 15 H 4.218491 2.778999 2.169975 3.457871 4.614390 16 H 4.633496 3.452353 2.150901 2.710732 4.053555 17 O 4.196861 3.002505 2.656970 3.703223 4.661584 18 S 3.762447 2.811027 3.169136 4.261731 4.886079 19 O 3.663929 3.252355 3.821498 4.587426 4.859147 6 7 8 9 10 6 C 0.000000 7 H 2.134535 0.000000 8 H 3.433301 5.003172 0.000000 9 H 2.180864 4.306863 2.495499 0.000000 10 H 1.090112 2.491035 4.305256 2.463600 0.000000 11 C 3.696423 2.664204 4.643414 5.315883 4.593141 12 H 4.604380 3.705709 4.934316 6.013995 5.557794 13 H 4.044962 2.443793 5.588910 5.929468 4.762316 14 C 4.214452 4.634416 2.658819 4.590117 5.303174 15 H 4.924054 4.922014 3.720701 5.570208 6.007305 16 H 4.862290 5.577698 2.462322 4.776099 5.925068 17 O 4.867857 4.822630 4.038881 5.574944 5.871360 18 S 4.667448 4.092192 4.879704 5.857930 5.551070 19 O 4.435873 3.824472 5.301490 5.728721 5.116319 11 12 13 14 15 11 C 0.000000 12 H 1.083727 0.000000 13 H 1.082709 1.801052 0.000000 14 C 2.885846 2.694982 3.967109 0.000000 15 H 2.682386 2.098547 3.713682 1.084535 0.000000 16 H 3.951599 3.720040 5.028449 1.083285 1.811556 17 O 2.870200 2.774980 3.705551 2.102431 2.159873 18 S 2.325965 2.545755 2.796301 3.115615 3.051440 19 O 3.032352 3.624793 3.172681 4.155283 4.317767 16 17 18 19 16 H 0.000000 17 O 2.528530 0.000000 18 S 3.810210 1.451853 0.000000 19 O 4.808212 2.613075 1.425882 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 -1.428426 -1.401693 0.541636 2 6 0 -0.489823 -0.335276 0.880844 3 6 0 -0.762466 0.998537 0.352569 4 6 0 -1.935244 1.173894 -0.498556 5 6 0 -2.778268 0.149529 -0.767228 6 6 0 -2.515928 -1.170456 -0.231197 7 1 0 -1.216059 -2.393567 0.939521 8 1 0 -2.108896 2.172081 -0.901520 9 1 0 -3.661050 0.279900 -1.389356 10 1 0 -3.220254 -1.965491 -0.476533 11 6 0 0.678257 -0.621125 1.546148 12 1 0 1.245061 0.128666 2.085603 13 1 0 0.909611 -1.627781 1.870767 14 6 0 0.129823 2.021696 0.524958 15 1 0 0.886693 2.041933 1.301460 16 1 0 0.059228 2.949030 -0.030536 17 8 0 1.767403 1.132145 -0.448307 18 16 0 2.065400 -0.279890 -0.289474 19 8 0 1.816561 -1.381791 -1.159552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574638 0.8107706 0.6889527 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0655639740 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\TS\Tasks\Task 3\end_pm6_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000027 0.000069 Ang= -0.01 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) = -0.540822298308E-02 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002867 0.000000328 -0.000001776 2 6 0.000002711 0.000005357 -0.000007108 3 6 0.000015937 -0.000014728 0.000012418 4 6 -0.000005149 0.000002689 -0.000008013 5 6 0.000001536 -0.000006217 0.000000178 6 6 0.000003295 0.000004258 -0.000000166 7 1 -0.000002287 -0.000000748 0.000004387 8 1 -0.000000018 -0.000000456 0.000000804 9 1 -0.000000308 0.000000215 -0.000000135 10 1 -0.000000323 -0.000000172 0.000000135 11 6 -0.000012851 0.000008832 0.000020267 12 1 -0.000001723 -0.000004994 0.000006432 13 1 0.000000055 0.000006424 -0.000001246 14 6 -0.000059620 -0.000023245 0.000042339 15 1 0.000005588 -0.000003558 -0.000007206 16 1 0.000018110 0.000014965 -0.000022186 17 8 0.000014839 0.000033383 -0.000000209 18 16 0.000022322 -0.000025909 -0.000032873 19 8 0.000000755 0.000003576 -0.000006043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059620 RMS 0.000014717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076776 RMS 0.000019770 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06251 0.00402 0.00670 0.00862 0.01094 Eigenvalues --- 0.01626 0.01697 0.01970 0.02279 0.02285 Eigenvalues --- 0.02463 0.02719 0.02766 0.03041 0.03177 Eigenvalues --- 0.03591 0.06194 0.07879 0.07913 0.08541 Eigenvalues --- 0.09557 0.10290 0.10802 0.10943 0.11158 Eigenvalues --- 0.11261 0.13789 0.14838 0.15008 0.16493 Eigenvalues --- 0.19313 0.22136 0.24576 0.26263 0.26367 Eigenvalues --- 0.26796 0.27150 0.27488 0.27990 0.28064 Eigenvalues --- 0.29604 0.40562 0.41539 0.43157 0.46006 Eigenvalues --- 0.49349 0.58446 0.63808 0.66519 0.70532 Eigenvalues --- 0.83111 Eigenvectors required to have negative eigenvalues: R17 D15 D21 D24 D13 1 -0.64070 0.28885 -0.28633 -0.26048 0.23635 R19 R18 R5 A29 D14 1 0.19312 -0.16175 0.15407 -0.14972 -0.13734 RFO step: Lambda0=1.214547610D-07 Lambda=-1.76243684D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050273 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R2 2.55875 0.00000 0.00000 -0.00002 -0.00002 2.55873 R3 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R4 2.75956 -0.00002 0.00000 0.00008 0.00008 2.75964 R5 2.59708 0.00000 0.00000 -0.00008 -0.00008 2.59701 R6 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R7 2.58606 0.00000 0.00000 -0.00009 -0.00009 2.58598 R8 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73750 0.00000 0.00000 0.00003 0.00003 2.73753 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04795 -0.00001 0.00000 -0.00001 -0.00001 2.04794 R14 2.04602 -0.00001 0.00000 -0.00001 -0.00001 2.04601 R15 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R16 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R17 3.97302 -0.00004 0.00000 0.00114 0.00114 3.97416 R18 4.08157 -0.00001 0.00000 0.00001 0.00001 4.08158 R19 2.74360 0.00002 0.00000 -0.00006 -0.00006 2.74355 R20 2.69453 -0.00001 0.00000 -0.00002 -0.00002 2.69451 A1 2.12233 -0.00001 0.00000 -0.00001 -0.00001 2.12233 A2 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A3 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A4 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A5 2.10221 0.00002 0.00000 0.00003 0.00003 2.10224 A6 2.12209 -0.00002 0.00000 -0.00001 -0.00001 2.12208 A7 2.06086 0.00001 0.00000 0.00000 0.00000 2.06086 A8 2.11250 -0.00004 0.00000 -0.00005 -0.00005 2.11244 A9 2.10309 0.00004 0.00000 0.00008 0.00008 2.10318 A10 2.12378 -0.00001 0.00000 -0.00001 -0.00001 2.12377 A11 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A12 2.11794 0.00000 0.00000 0.00001 0.00001 2.11796 A13 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A16 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A17 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A18 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A19 2.14313 0.00000 0.00000 0.00006 0.00006 2.14319 A20 2.11781 0.00000 0.00000 0.00005 0.00005 2.11786 A21 1.96304 0.00000 0.00000 -0.00003 -0.00003 1.96301 A22 2.16419 0.00000 0.00000 -0.00003 -0.00003 2.16416 A23 2.13286 0.00001 0.00000 0.00006 0.00006 2.13293 A24 1.70440 -0.00008 0.00000 -0.00015 -0.00015 1.70425 A25 1.97866 -0.00001 0.00000 -0.00006 -0.00006 1.97860 A26 1.74728 0.00008 0.00000 0.00089 0.00089 1.74818 A27 2.11850 -0.00007 0.00000 -0.00032 -0.00032 2.11818 A28 1.98749 -0.00006 0.00000 -0.00052 -0.00052 1.98697 A29 2.27708 0.00000 0.00000 0.00007 0.00007 2.27715 D1 -0.00263 0.00000 0.00000 -0.00042 -0.00042 -0.00304 D2 -3.02092 0.00001 0.00000 -0.00052 -0.00052 -3.02144 D3 3.14050 0.00000 0.00000 -0.00049 -0.00049 3.14002 D4 0.12221 0.00001 0.00000 -0.00059 -0.00059 0.12162 D5 0.01462 0.00000 0.00000 0.00010 0.00010 0.01471 D6 -3.13231 0.00000 0.00000 0.00004 0.00004 -3.13227 D7 -3.12858 0.00001 0.00000 0.00017 0.00017 -3.12841 D8 0.00768 0.00000 0.00000 0.00011 0.00011 0.00779 D9 -0.02093 -0.00001 0.00000 0.00051 0.00051 -0.02043 D10 -3.03868 0.00000 0.00000 0.00022 0.00022 -3.03846 D11 2.99587 -0.00002 0.00000 0.00061 0.00061 2.99648 D12 -0.02187 -0.00001 0.00000 0.00033 0.00033 -0.02155 D13 -2.79823 -0.00001 0.00000 -0.00040 -0.00040 -2.79863 D14 -0.04697 -0.00001 0.00000 -0.00018 -0.00018 -0.04715 D15 0.47170 0.00000 0.00000 -0.00051 -0.00051 0.47119 D16 -3.06023 0.00000 0.00000 -0.00029 -0.00029 -3.06051 D17 0.03443 0.00001 0.00000 -0.00030 -0.00030 0.03413 D18 -3.11794 0.00000 0.00000 -0.00024 -0.00024 -3.11817 D19 3.05287 0.00000 0.00000 -0.00003 -0.00003 3.05284 D20 -0.09950 0.00000 0.00000 0.00004 0.00004 -0.09946 D21 -0.37662 -0.00002 0.00000 0.00074 0.00074 -0.37588 D22 2.90482 -0.00001 0.00000 0.00104 0.00104 2.90587 D23 1.03560 -0.00005 0.00000 0.00003 0.00003 1.03563 D24 2.89181 -0.00001 0.00000 0.00045 0.00045 2.89226 D25 -0.10993 0.00000 0.00000 0.00076 0.00076 -0.10918 D26 -1.97915 -0.00004 0.00000 -0.00026 -0.00026 -1.97941 D27 -0.02332 0.00000 0.00000 -0.00003 -0.00003 -0.02335 D28 3.12591 0.00000 0.00000 0.00001 0.00001 3.12592 D29 3.12952 0.00000 0.00000 -0.00009 -0.00009 3.12942 D30 -0.00444 0.00000 0.00000 -0.00005 -0.00005 -0.00449 D31 -0.00169 0.00000 0.00000 0.00014 0.00014 -0.00155 D32 -3.13814 0.00000 0.00000 0.00019 0.00019 -3.13795 D33 3.13257 0.00000 0.00000 0.00010 0.00010 3.13266 D34 -0.00389 0.00000 0.00000 0.00015 0.00015 -0.00374 D35 -0.69676 0.00000 0.00000 -0.00056 -0.00056 -0.69732 D36 -2.87428 -0.00001 0.00000 -0.00084 -0.00084 -2.87512 D37 1.78105 0.00000 0.00000 0.00052 0.00052 1.78157 D38 2.34426 -0.00001 0.00000 0.00027 0.00027 2.34453 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001633 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-2.739435D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 -DE/DX = 0.0 ! ! R2 R(1,6) 1.354 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4596 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3536 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4486 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0827 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0845 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! R17 R(14,17) 2.1024 -DE/DX = 0.0 ! ! R18 R(15,17) 2.1599 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4519 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6007 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0387 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3606 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5742 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.4479 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.5868 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0787 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.0371 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.4984 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6836 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9642 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3492 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2213 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8865 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.8908 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8144 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5221 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.6628 -DE/DX = 0.0 ! ! A19 A(2,11,12) 122.7924 -DE/DX = 0.0 ! ! A20 A(2,11,13) 121.3417 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.4739 -DE/DX = 0.0 ! ! A22 A(3,14,15) 123.9988 -DE/DX = 0.0 ! ! A23 A(3,14,16) 122.2042 -DE/DX = 0.0 ! ! A24 A(3,14,17) 97.6551 -DE/DX = -0.0001 ! ! A25 A(15,14,16) 113.3688 -DE/DX = 0.0 ! ! A26 A(16,14,17) 100.112 -DE/DX = 0.0001 ! ! A27 A(14,17,18) 121.3812 -DE/DX = -0.0001 ! ! A28 A(15,17,18) 113.8746 -DE/DX = -0.0001 ! ! A29 A(17,18,19) 130.4673 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1505 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -173.0859 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9376 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 7.0022 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.8376 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4682 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.2544 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.4398 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.1994 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -174.1033 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 171.6506 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -1.2533 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -160.3266 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -2.691 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 27.0262 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) -175.3382 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 1.9729 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -178.6445 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 174.9166 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) -5.7008 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) -21.5787 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) 166.4341 -DE/DX = 0.0 ! ! D23 D(2,3,14,17) 59.3357 -DE/DX = 0.0 ! ! D24 D(4,3,14,15) 165.6885 -DE/DX = 0.0 ! ! D25 D(4,3,14,16) -6.2987 -DE/DX = 0.0 ! ! D26 D(4,3,14,17) -113.3972 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -1.3363 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 179.1014 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.3081 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.2543 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.0968 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.8025 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.4828 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2229 -DE/DX = 0.0 ! ! D35 D(3,14,17,18) -39.9212 -DE/DX = 0.0 ! ! D36 D(16,14,17,18) -164.6843 -DE/DX = 0.0 ! ! D37 D(14,17,18,19) 102.0469 -DE/DX = 0.0 ! ! D38 D(15,17,18,19) 134.3164 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474440 -1.386330 -0.500411 2 6 0 0.509075 -0.356564 -0.875821 3 6 0 0.736347 0.997027 -0.377219 4 6 0 1.893421 1.227350 0.482260 5 6 0 2.762852 0.235086 0.785081 6 6 0 2.545564 -1.104569 0.278503 7 1 0 1.295877 -2.393318 -0.876334 8 1 0 2.033046 2.239623 0.862680 9 1 0 3.634079 0.406387 1.413544 10 1 0 3.269928 -1.872326 0.550882 11 6 0 -0.642250 -0.692694 -1.546802 12 1 0 -1.224384 0.026849 -2.110577 13 1 0 -0.840219 -1.713253 -1.849335 14 6 0 -0.183418 1.988944 -0.584306 15 1 0 -0.931391 1.968153 -1.369367 16 1 0 -0.146517 2.931036 -0.050820 17 8 0 -1.805572 1.075044 0.392227 18 16 0 -2.060233 -0.348587 0.264559 19 8 0 -1.789481 -1.421435 1.163910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460576 0.000000 3 C 2.498070 1.460296 0.000000 4 C 2.823563 2.503913 1.459648 0.000000 5 C 2.437516 2.861496 2.457278 1.353587 0.000000 6 C 1.354032 2.457491 2.849551 2.429949 1.448624 7 H 1.089599 2.183443 3.472266 3.913064 3.438142 8 H 3.913770 3.476357 2.182388 1.090373 2.134668 9 H 3.397219 3.948282 3.457244 2.138027 1.087817 10 H 2.136629 3.457647 3.938730 3.392266 2.180175 11 C 2.460984 1.374318 2.474594 3.772703 4.230033 12 H 3.445775 2.162524 2.791101 4.229032 4.932165 13 H 2.698912 2.146842 3.463858 4.642873 4.870144 14 C 3.761384 2.462911 1.368485 2.455779 3.692119 15 H 4.218491 2.778999 2.169975 3.457871 4.614390 16 H 4.633496 3.452353 2.150901 2.710732 4.053555 17 O 4.196861 3.002505 2.656970 3.703223 4.661584 18 S 3.762447 2.811027 3.169136 4.261731 4.886079 19 O 3.663929 3.252355 3.821498 4.587426 4.859147 6 7 8 9 10 6 C 0.000000 7 H 2.134535 0.000000 8 H 3.433301 5.003172 0.000000 9 H 2.180864 4.306863 2.495499 0.000000 10 H 1.090112 2.491035 4.305256 2.463600 0.000000 11 C 3.696423 2.664204 4.643414 5.315883 4.593141 12 H 4.604380 3.705709 4.934316 6.013995 5.557794 13 H 4.044962 2.443793 5.588910 5.929468 4.762316 14 C 4.214452 4.634416 2.658819 4.590117 5.303174 15 H 4.924054 4.922014 3.720701 5.570208 6.007305 16 H 4.862290 5.577698 2.462322 4.776099 5.925068 17 O 4.867857 4.822630 4.038881 5.574944 5.871360 18 S 4.667448 4.092192 4.879704 5.857930 5.551070 19 O 4.435873 3.824472 5.301490 5.728721 5.116319 11 12 13 14 15 11 C 0.000000 12 H 1.083727 0.000000 13 H 1.082709 1.801052 0.000000 14 C 2.885846 2.694982 3.967109 0.000000 15 H 2.682386 2.098547 3.713682 1.084535 0.000000 16 H 3.951599 3.720040 5.028449 1.083285 1.811556 17 O 2.870200 2.774980 3.705551 2.102431 2.159873 18 S 2.325965 2.545755 2.796301 3.115615 3.051440 19 O 3.032352 3.624793 3.172681 4.155283 4.317767 16 17 18 19 16 H 0.000000 17 O 2.528530 0.000000 18 S 3.810210 1.451853 0.000000 19 O 4.808212 2.613075 1.425882 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 -1.428426 -1.401693 0.541636 2 6 0 -0.489823 -0.335276 0.880844 3 6 0 -0.762466 0.998537 0.352569 4 6 0 -1.935244 1.173894 -0.498556 5 6 0 -2.778268 0.149529 -0.767228 6 6 0 -2.515928 -1.170456 -0.231197 7 1 0 -1.216059 -2.393567 0.939521 8 1 0 -2.108896 2.172081 -0.901520 9 1 0 -3.661050 0.279900 -1.389356 10 1 0 -3.220254 -1.965491 -0.476533 11 6 0 0.678257 -0.621125 1.546148 12 1 0 1.245061 0.128666 2.085603 13 1 0 0.909611 -1.627781 1.870767 14 6 0 0.129823 2.021696 0.524958 15 1 0 0.886693 2.041933 1.301460 16 1 0 0.059228 2.949030 -0.030536 17 8 0 1.767403 1.132145 -0.448307 18 16 0 2.065400 -0.279890 -0.289474 19 8 0 1.816561 -1.381791 -1.159552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574638 0.8107706 0.6889527 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08153 -1.01588 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74642 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61059 -0.59126 -0.56410 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52713 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47864 -0.45413 -0.43961 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39984 -0.37825 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20818 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30517 0.33595 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01588 -0.98976 1 1 C 1S 0.03677 0.30295 -0.16239 0.15007 -0.36704 2 1PX 0.01453 -0.00719 0.01902 -0.15420 -0.04009 3 1PY 0.01569 0.10458 -0.04559 -0.00647 -0.01963 4 1PZ 0.00064 -0.03302 0.02466 -0.09605 -0.01964 5 2 C 1S 0.09721 0.38041 -0.12684 -0.27192 -0.31008 6 1PX 0.03424 -0.03684 0.04717 -0.15041 -0.04020 7 1PY 0.00677 0.03572 0.01149 -0.08262 0.18561 8 1PZ -0.00918 -0.04393 0.02571 -0.06007 -0.06058 9 3 C 1S 0.06817 0.38380 -0.10977 -0.27903 0.29194 10 1PX 0.02353 -0.01062 0.04873 -0.16611 -0.03747 11 1PY -0.01771 -0.05939 0.03624 -0.04587 0.19157 12 1PZ 0.00481 -0.00589 0.01390 -0.08307 -0.08861 13 4 C 1S 0.02354 0.30723 -0.15155 0.14474 0.38243 14 1PX 0.01036 0.03224 0.00481 -0.13186 0.03099 15 1PY -0.00767 -0.09033 0.05331 -0.10971 0.01345 16 1PZ 0.00674 0.04648 -0.01385 -0.05442 0.01744 17 5 C 1S 0.01505 0.27691 -0.16410 0.36620 0.17685 18 1PX 0.00851 0.09257 -0.04631 0.03896 0.04934 19 1PY -0.00031 -0.00296 0.00637 -0.04775 0.13494 20 1PZ 0.00494 0.06170 -0.03274 0.03949 -0.00470 21 6 C 1S 0.01744 0.28016 -0.16944 0.37495 -0.15785 22 1PX 0.00948 0.07615 -0.03875 0.01539 -0.08765 23 1PY 0.00541 0.07245 -0.03902 0.06646 0.07892 24 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07872 25 7 H 1S 0.01326 0.09187 -0.05035 0.03757 -0.16768 26 8 H 1S 0.00664 0.09597 -0.04543 0.03475 0.17746 27 9 H 1S 0.00299 0.07872 -0.04977 0.13845 0.07091 28 10 H 1S 0.00366 0.08043 -0.05202 0.14335 -0.06406 29 11 C 1S 0.09883 0.18258 -0.02666 -0.30856 -0.30697 30 1PX 0.00116 -0.08342 0.03501 0.07194 0.09608 31 1PY 0.01572 0.03648 0.01515 -0.05437 0.02746 32 1PZ -0.04585 -0.04851 0.01271 0.04137 0.04128 33 12 H 1S 0.04544 0.07304 0.00803 -0.13940 -0.09549 34 13 H 1S 0.03500 0.05692 -0.01691 -0.10547 -0.14021 35 14 C 1S 0.04405 0.20568 -0.00364 -0.33860 0.31390 36 1PX 0.00053 -0.05322 0.03966 0.04416 -0.08905 37 1PY -0.02948 -0.08541 0.00445 0.08566 -0.03164 38 1PZ -0.00118 -0.00998 0.00107 -0.01452 -0.04011 39 15 H 1S 0.02619 0.08191 0.01763 -0.15048 0.09580 40 16 H 1S 0.01079 0.06886 -0.00174 -0.11766 0.14623 41 17 O 1S 0.39511 0.16937 0.59364 0.15447 0.03072 42 1PX 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0.00435 -0.07435 -0.01827 43 1PY 0.03723 0.03400 -0.03258 0.25318 0.15713 44 1PZ 0.00899 0.05788 -0.01114 -0.02173 -0.04146 45 18 S 1S -0.04026 0.03294 -0.00679 -0.41639 -0.31008 46 1PX 0.01672 -0.03056 -0.00519 -0.01564 -0.02094 47 1PY 0.00276 -0.03439 0.01495 -0.00274 -0.00060 48 1PZ -0.05379 0.07896 -0.02592 -0.08778 -0.00337 49 1D 0 -0.00178 0.00711 -0.00204 -0.00189 0.00133 50 1D+1 0.00519 -0.00551 0.00103 0.00489 -0.00107 51 1D-1 0.00822 0.00404 0.00034 0.01274 -0.00116 52 1D+2 -0.00408 0.01052 0.00028 -0.00764 -0.00642 53 1D-2 -0.00227 0.00062 -0.00224 -0.00005 0.00125 54 19 O 1S 0.06571 -0.01842 -0.00145 0.40035 0.31359 55 1PX 0.00669 -0.00849 -0.00028 -0.03165 -0.03591 56 1PY 0.00565 -0.00716 0.00764 -0.14182 -0.15203 57 1PZ -0.01139 0.02217 -0.01042 -0.13657 -0.11195 11 12 13 14 15 O O O O O Eigenvalues -- -0.63299 -0.61059 -0.59126 -0.56410 -0.54224 1 1 C 1S -0.00625 0.07846 -0.18113 -0.00674 -0.00802 2 1PX -0.11165 -0.19929 -0.05123 -0.07863 0.04863 3 1PY 0.22491 -0.20038 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8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621886 Mulliken charges: 1 1 C -0.243064 2 C 0.191646 3 C -0.142099 4 C -0.079217 5 C -0.209108 6 C -0.058260 7 H 0.161778 8 H 0.143505 9 H 0.153604 10 H 0.142540 11 C -0.529726 12 H 0.173328 13 H 0.173585 14 C -0.101276 15 H 0.151119 16 H 0.147431 17 O -0.645454 18 S 1.191554 19 O -0.621886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081286 2 C 0.191646 3 C -0.142099 4 C 0.064288 5 C -0.055504 6 C 0.084280 11 C -0.182813 14 C 0.197273 17 O -0.645454 18 S 1.191554 19 O -0.621886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4319 Y= 1.3988 Z= 2.4950 Tot= 2.8927 N-N= 3.410655639740D+02 E-N=-6.107115061816D+02 KE=-3.438856513807D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166867 -0.910235 2 O -1.097425 -1.073309 3 O -1.081535 -0.901501 4 O -1.015878 -1.014795 5 O -0.989756 -1.004422 6 O -0.902925 -0.910537 7 O -0.846312 -0.860950 8 O -0.773028 -0.778210 9 O -0.746416 -0.663233 10 O -0.713343 -0.678541 11 O -0.632993 -0.623528 12 O -0.610590 -0.581166 13 O -0.591263 -0.608779 14 O -0.564104 -0.457061 15 O -0.542242 -0.411866 16 O -0.534577 -0.438505 17 O -0.527133 -0.524049 18 O -0.517155 -0.439584 19 O -0.510301 -0.510786 20 O -0.496220 -0.483931 21 O -0.478642 -0.444141 22 O -0.454127 -0.442640 23 O -0.439614 -0.332759 24 O -0.433489 -0.429699 25 O -0.424438 -0.287670 26 O -0.399840 -0.381507 27 O -0.378251 -0.372105 28 O -0.341867 -0.293111 29 O -0.310607 -0.335662 30 V -0.035453 -0.293169 31 V -0.008151 -0.172476 32 V 0.022672 -0.138718 33 V 0.031836 -0.272306 34 V 0.045127 -0.197337 35 V 0.093216 -0.224217 36 V 0.104183 -0.046750 37 V 0.140941 -0.216691 38 V 0.143122 -0.210913 39 V 0.158678 -0.229714 40 V 0.169296 -0.198195 41 V 0.181695 -0.213904 42 V 0.187312 -0.207639 43 V 0.193709 -0.211949 44 V 0.206820 -0.223413 45 V 0.208177 -0.236805 46 V 0.212829 -0.253419 47 V 0.214351 -0.248314 48 V 0.214709 -0.242205 49 V 0.223200 -0.221078 50 V 0.224988 -0.220809 51 V 0.226767 -0.233537 52 V 0.233142 -0.242249 53 V 0.284546 -0.064579 54 V 0.293982 -0.120916 55 V 0.300023 -0.096030 56 V 0.305175 -0.103158 57 V 0.335951 -0.038823 Total kinetic energy from orbitals=-3.438856513807D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RPM6|ZDO|C8H8O2S1|JD2615|11-Mar-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=gri d=ultrafine pop=full||Title Card Required||0,1|C,1.4744403528,-1.38633 02079,-0.5004105229|C,0.5090748965,-0.3565636025,-0.8758208653|C,0.736 3473389,0.9970274607,-0.3772185775|C,1.8934214123,1.2273497841,0.48225 95442|C,2.7628523359,0.2350861643,0.7850809995|C,2.5455642441,-1.10456 86534,0.2785030055|H,1.2958767891,-2.3933175105,-0.8763339389|H,2.0330 456801,2.2396232258,0.8626800328|H,3.6340788793,0.4063869257,1.4135436 113|H,3.2699278597,-1.8723263601,0.5508816122|C,-0.6422502902,-0.69269 42448,-1.5468017148|H,-1.2243842895,0.0268489593,-2.110576692|H,-0.840 219086,-1.7132534782,-1.8493350694|C,-0.183417898,1.9889438575,-0.5843 059239|H,-0.9313908019,1.9681528769,-1.3693670474|H,-0.1465170263,2.93 10361471,-0.050820325|O,-1.8055724048,1.0750436809,0.3922265699|S,-2.0 602331663,-0.348587195,0.2645592486|O,-1.7894808258,-1.4214348298,1.16 39100531||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=8.215e -009|RMSF=1.472e-005|Dipole=0.1652346,0.5313531,-0.9927711|PG=C01 [X(C 8H8O2S1)]||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 15:58:06 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\TS\Tasks\Task 3\end_pm6_TS1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4744403528,-1.3863302079,-0.5004105229 C,0,0.5090748965,-0.3565636025,-0.8758208653 C,0,0.7363473389,0.9970274607,-0.3772185775 C,0,1.8934214123,1.2273497841,0.4822595442 C,0,2.7628523359,0.2350861643,0.7850809995 C,0,2.5455642441,-1.1045686534,0.2785030055 H,0,1.2958767891,-2.3933175105,-0.8763339389 H,0,2.0330456801,2.2396232258,0.8626800328 H,0,3.6340788793,0.4063869257,1.4135436113 H,0,3.2699278597,-1.8723263601,0.5508816122 C,0,-0.6422502902,-0.6926942448,-1.5468017148 H,0,-1.2243842895,0.0268489593,-2.110576692 H,0,-0.840219086,-1.7132534782,-1.8493350694 C,0,-0.183417898,1.9889438575,-0.5843059239 H,0,-0.9313908019,1.9681528769,-1.3693670474 H,0,-0.1465170263,2.9310361471,-0.050820325 O,0,-1.8055724048,1.0750436809,0.3922265699 S,0,-2.0602331663,-0.348587195,0.2645592486 O,0,-1.7894808258,-1.4214348298,1.1639100531 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.354 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4596 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3536 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4486 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(14,17) 2.1024 calculate D2E/DX2 analytically ! ! R18 R(15,17) 2.1599 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4519 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6007 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.0387 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3606 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.5742 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.4479 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 121.5868 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0787 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.0371 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.4984 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6836 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9642 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3492 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2213 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.8865 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.8908 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8144 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.5221 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6628 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 122.7924 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 121.3417 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.4739 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 123.9988 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 122.2042 calculate D2E/DX2 analytically ! ! A24 A(3,14,17) 97.6551 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 113.3688 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 100.112 calculate D2E/DX2 analytically ! ! A27 A(14,17,18) 121.3812 calculate D2E/DX2 analytically ! ! A28 A(15,17,18) 113.8746 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.4673 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1505 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -173.0859 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9376 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 7.0022 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.8376 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4682 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.2544 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.4398 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.1994 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -174.1033 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 171.6506 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) -1.2533 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -160.3266 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -2.691 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) 27.0262 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) -175.3382 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 1.9729 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -178.6445 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) 174.9166 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,8) -5.7008 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,15) -21.5787 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,16) 166.4341 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,17) 59.3357 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,15) 165.6885 calculate D2E/DX2 analytically ! ! D25 D(4,3,14,16) -6.2987 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,17) -113.3972 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -1.3363 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 179.1014 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.3081 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.2543 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.0968 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.8025 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.4828 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.2229 calculate D2E/DX2 analytically ! ! D35 D(3,14,17,18) -39.9212 calculate D2E/DX2 analytically ! ! D36 D(16,14,17,18) -164.6843 calculate D2E/DX2 analytically ! ! D37 D(14,17,18,19) 102.0469 calculate D2E/DX2 analytically ! ! D38 D(15,17,18,19) 134.3164 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 1.474440 -1.386330 -0.500411 2 6 0 0.509075 -0.356564 -0.875821 3 6 0 0.736347 0.997027 -0.377219 4 6 0 1.893421 1.227350 0.482260 5 6 0 2.762852 0.235086 0.785081 6 6 0 2.545564 -1.104569 0.278503 7 1 0 1.295877 -2.393318 -0.876334 8 1 0 2.033046 2.239623 0.862680 9 1 0 3.634079 0.406387 1.413544 10 1 0 3.269928 -1.872326 0.550882 11 6 0 -0.642250 -0.692694 -1.546802 12 1 0 -1.224384 0.026849 -2.110577 13 1 0 -0.840219 -1.713253 -1.849335 14 6 0 -0.183418 1.988944 -0.584306 15 1 0 -0.931391 1.968153 -1.369367 16 1 0 -0.146517 2.931036 -0.050820 17 8 0 -1.805572 1.075044 0.392227 18 16 0 -2.060233 -0.348587 0.264559 19 8 0 -1.789481 -1.421435 1.163910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460576 0.000000 3 C 2.498070 1.460296 0.000000 4 C 2.823563 2.503913 1.459648 0.000000 5 C 2.437516 2.861496 2.457278 1.353587 0.000000 6 C 1.354032 2.457491 2.849551 2.429949 1.448624 7 H 1.089599 2.183443 3.472266 3.913064 3.438142 8 H 3.913770 3.476357 2.182388 1.090373 2.134668 9 H 3.397219 3.948282 3.457244 2.138027 1.087817 10 H 2.136629 3.457647 3.938730 3.392266 2.180175 11 C 2.460984 1.374318 2.474594 3.772703 4.230033 12 H 3.445775 2.162524 2.791101 4.229032 4.932165 13 H 2.698912 2.146842 3.463858 4.642873 4.870144 14 C 3.761384 2.462911 1.368485 2.455779 3.692119 15 H 4.218491 2.778999 2.169975 3.457871 4.614390 16 H 4.633496 3.452353 2.150901 2.710732 4.053555 17 O 4.196861 3.002505 2.656970 3.703223 4.661584 18 S 3.762447 2.811027 3.169136 4.261731 4.886079 19 O 3.663929 3.252355 3.821498 4.587426 4.859147 6 7 8 9 10 6 C 0.000000 7 H 2.134535 0.000000 8 H 3.433301 5.003172 0.000000 9 H 2.180864 4.306863 2.495499 0.000000 10 H 1.090112 2.491035 4.305256 2.463600 0.000000 11 C 3.696423 2.664204 4.643414 5.315883 4.593141 12 H 4.604380 3.705709 4.934316 6.013995 5.557794 13 H 4.044962 2.443793 5.588910 5.929468 4.762316 14 C 4.214452 4.634416 2.658819 4.590117 5.303174 15 H 4.924054 4.922014 3.720701 5.570208 6.007305 16 H 4.862290 5.577698 2.462322 4.776099 5.925068 17 O 4.867857 4.822630 4.038881 5.574944 5.871360 18 S 4.667448 4.092192 4.879704 5.857930 5.551070 19 O 4.435873 3.824472 5.301490 5.728721 5.116319 11 12 13 14 15 11 C 0.000000 12 H 1.083727 0.000000 13 H 1.082709 1.801052 0.000000 14 C 2.885846 2.694982 3.967109 0.000000 15 H 2.682386 2.098547 3.713682 1.084535 0.000000 16 H 3.951599 3.720040 5.028449 1.083285 1.811556 17 O 2.870200 2.774980 3.705551 2.102431 2.159873 18 S 2.325965 2.545755 2.796301 3.115615 3.051440 19 O 3.032352 3.624793 3.172681 4.155283 4.317767 16 17 18 19 16 H 0.000000 17 O 2.528530 0.000000 18 S 3.810210 1.451853 0.000000 19 O 4.808212 2.613075 1.425882 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 -1.428426 -1.401693 0.541636 2 6 0 -0.489823 -0.335276 0.880844 3 6 0 -0.762466 0.998537 0.352569 4 6 0 -1.935244 1.173894 -0.498556 5 6 0 -2.778268 0.149529 -0.767228 6 6 0 -2.515928 -1.170456 -0.231197 7 1 0 -1.216059 -2.393567 0.939521 8 1 0 -2.108896 2.172081 -0.901520 9 1 0 -3.661050 0.279900 -1.389356 10 1 0 -3.220254 -1.965491 -0.476533 11 6 0 0.678257 -0.621125 1.546148 12 1 0 1.245061 0.128666 2.085603 13 1 0 0.909611 -1.627781 1.870767 14 6 0 0.129823 2.021696 0.524958 15 1 0 0.886693 2.041933 1.301460 16 1 0 0.059228 2.949030 -0.030536 17 8 0 1.767403 1.132145 -0.448307 18 16 0 2.065400 -0.279890 -0.289474 19 8 0 1.816561 -1.381791 -1.159552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574638 0.8107706 0.6889527 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.699334257856 -2.648815337604 1.023543434943 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 -0.925630678767 -0.633580261962 1.664553504778 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.440851298315 1.886961057543 0.666258586975 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.657080478763 2.218337878510 -0.942133892073 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.250165558111 0.282568700475 -1.449850061026 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -4.754415076007 -2.211841082077 -0.436899878467 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.298019207767 -4.523186254523 1.775436883650 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.985236298741 4.104637420061 -1.703626105849 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -6.918382146675 0.528934244785 -2.625502561097 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 H10 Shell 10 S 6 bf 28 - 28 -6.085397783518 -3.714239056009 -0.900517366464 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 C11 Shell 11 SP 6 bf 29 - 32 1.281719841039 -1.173755417693 2.921796094183 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 2.352823424151 0.243143649855 3.941219240230 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 1.718915941857 -3.076059963359 3.535237780474 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 C14 Shell 14 SP 6 bf 35 - 38 0.245329499249 3.820451565555 0.992027643961 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 H15 Shell 15 S 6 bf 39 - 39 1.675606515365 3.858693884794 2.459403292770 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 0.111925279816 5.572859502444 -0.057704391988 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 O17 Shell 17 SP 6 bf 41 - 44 3.339907222021 2.139444867785 -0.847178113969 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 S18 Shell 18 SPD 6 bf 45 - 53 3.903040775340 -0.528916208849 -0.547025844349 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 O19 Shell 19 SP 6 bf 54 - 57 3.432802767388 -2.611205705653 -2.191235118755 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 341.0655639740 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\TS\Tasks\Task 3\end_pm6_TS1.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) = -0.540822298268E-02 A.U. after 2 cycles NFock= 1 Conv=0.64D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.78D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.30D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01588 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74642 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61059 -0.59126 -0.56410 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52713 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47864 -0.45413 -0.43961 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39984 -0.37825 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20818 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30517 0.33595 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01588 -0.98976 1 1 C 1S 0.03677 0.30295 -0.16239 0.15007 -0.36704 2 1PX 0.01453 -0.00719 0.01902 -0.15420 -0.04009 3 1PY 0.01569 0.10458 -0.04559 -0.00647 -0.01963 4 1PZ 0.00064 -0.03302 0.02466 -0.09605 -0.01964 5 2 C 1S 0.09721 0.38041 -0.12684 -0.27192 -0.31008 6 1PX 0.03424 -0.03684 0.04717 -0.15041 -0.04020 7 1PY 0.00677 0.03572 0.01149 -0.08262 0.18561 8 1PZ -0.00918 -0.04393 0.02571 -0.06007 -0.06058 9 3 C 1S 0.06817 0.38380 -0.10977 -0.27903 0.29194 10 1PX 0.02353 -0.01062 0.04873 -0.16611 -0.03747 11 1PY -0.01771 -0.05939 0.03624 -0.04587 0.19157 12 1PZ 0.00481 -0.00589 0.01390 -0.08307 -0.08861 13 4 C 1S 0.02354 0.30723 -0.15155 0.14474 0.38243 14 1PX 0.01036 0.03224 0.00481 -0.13186 0.03099 15 1PY -0.00767 -0.09033 0.05331 -0.10971 0.01345 16 1PZ 0.00674 0.04648 -0.01385 -0.05442 0.01744 17 5 C 1S 0.01505 0.27691 -0.16410 0.36620 0.17685 18 1PX 0.00851 0.09257 -0.04631 0.03896 0.04934 19 1PY -0.00031 -0.00296 0.00637 -0.04775 0.13494 20 1PZ 0.00494 0.06170 -0.03274 0.03949 -0.00470 21 6 C 1S 0.01744 0.28016 -0.16944 0.37495 -0.15785 22 1PX 0.00948 0.07615 -0.03875 0.01539 -0.08765 23 1PY 0.00541 0.07245 -0.03902 0.06646 0.07892 24 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07872 25 7 H 1S 0.01326 0.09187 -0.05035 0.03757 -0.16768 26 8 H 1S 0.00664 0.09597 -0.04543 0.03475 0.17746 27 9 H 1S 0.00299 0.07872 -0.04977 0.13845 0.07091 28 10 H 1S 0.00366 0.08043 -0.05202 0.14335 -0.06406 29 11 C 1S 0.09883 0.18258 -0.02666 -0.30856 -0.30697 30 1PX 0.00116 -0.08342 0.03501 0.07194 0.09608 31 1PY 0.01572 0.03648 0.01515 -0.05437 0.02746 32 1PZ -0.04585 -0.04851 0.01271 0.04137 0.04128 33 12 H 1S 0.04544 0.07304 0.00803 -0.13940 -0.09549 34 13 H 1S 0.03500 0.05692 -0.01691 -0.10547 -0.14021 35 14 C 1S 0.04405 0.20568 -0.00364 -0.33860 0.31390 36 1PX 0.00053 -0.05322 0.03966 0.04416 -0.08905 37 1PY -0.02948 -0.08541 0.00445 0.08566 -0.03164 38 1PZ -0.00118 -0.00998 0.00107 -0.01452 -0.04011 39 15 H 1S 0.02619 0.08191 0.01763 -0.15048 0.09580 40 16 H 1S 0.01079 0.06886 -0.00174 -0.11766 0.14623 41 17 O 1S 0.39511 0.16937 0.59364 0.15447 0.03072 42 1PX 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0.00435 -0.07435 -0.01827 43 1PY 0.03723 0.03400 -0.03258 0.25318 0.15713 44 1PZ 0.00899 0.05788 -0.01114 -0.02173 -0.04146 45 18 S 1S -0.04026 0.03294 -0.00679 -0.41639 -0.31008 46 1PX 0.01672 -0.03056 -0.00519 -0.01564 -0.02094 47 1PY 0.00276 -0.03439 0.01495 -0.00274 -0.00060 48 1PZ -0.05379 0.07896 -0.02592 -0.08778 -0.00337 49 1D 0 -0.00178 0.00711 -0.00204 -0.00189 0.00133 50 1D+1 0.00519 -0.00551 0.00103 0.00489 -0.00107 51 1D-1 0.00822 0.00404 0.00034 0.01274 -0.00116 52 1D+2 -0.00408 0.01052 0.00028 -0.00764 -0.00642 53 1D-2 -0.00227 0.00062 -0.00224 -0.00005 0.00125 54 19 O 1S 0.06571 -0.01842 -0.00145 0.40035 0.31359 55 1PX 0.00669 -0.00849 -0.00028 -0.03165 -0.03591 56 1PY 0.00565 -0.00716 0.00764 -0.14182 -0.15203 57 1PZ -0.01139 0.02217 -0.01042 -0.13657 -0.11195 11 12 13 14 15 O O O O O Eigenvalues -- -0.63299 -0.61059 -0.59126 -0.56410 -0.54224 1 1 C 1S -0.00625 0.07846 -0.18113 -0.00674 -0.00802 2 1PX -0.11165 -0.19929 -0.05123 -0.07863 0.04863 3 1PY 0.22491 -0.20038 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8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621886 Mulliken charges: 1 1 C -0.243064 2 C 0.191646 3 C -0.142099 4 C -0.079217 5 C -0.209108 6 C -0.058260 7 H 0.161778 8 H 0.143505 9 H 0.153604 10 H 0.142540 11 C -0.529726 12 H 0.173328 13 H 0.173585 14 C -0.101276 15 H 0.151119 16 H 0.147431 17 O -0.645454 18 S 1.191554 19 O -0.621886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081286 2 C 0.191646 3 C -0.142099 4 C 0.064288 5 C -0.055504 6 C 0.084280 11 C -0.182813 14 C 0.197273 17 O -0.645454 18 S 1.191554 19 O -0.621886 APT charges: 1 1 C -0.377373 2 C 0.422031 3 C -0.389689 4 C 0.002447 5 C -0.389015 6 C 0.092317 7 H 0.181020 8 H 0.161242 9 H 0.194631 10 H 0.172850 11 C -0.820436 12 H 0.186406 13 H 0.226137 14 C 0.035882 15 H 0.133647 16 H 0.187631 17 O -0.519076 18 S 1.084238 19 O -0.584898 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.196353 2 C 0.422031 3 C -0.389689 4 C 0.163689 5 C -0.194384 6 C 0.265167 11 C -0.407894 14 C 0.357160 17 O -0.519076 18 S 1.084238 19 O -0.584898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4319 Y= 1.3988 Z= 2.4950 Tot= 2.8927 N-N= 3.410655639740D+02 E-N=-6.107115061755D+02 KE=-3.438856513757D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166867 -0.910235 2 O -1.097425 -1.073309 3 O -1.081535 -0.901501 4 O -1.015878 -1.014795 5 O -0.989756 -1.004422 6 O -0.902925 -0.910537 7 O -0.846312 -0.860950 8 O -0.773028 -0.778210 9 O -0.746416 -0.663233 10 O -0.713343 -0.678541 11 O -0.632993 -0.623528 12 O -0.610590 -0.581166 13 O -0.591263 -0.608779 14 O -0.564104 -0.457061 15 O -0.542242 -0.411866 16 O -0.534577 -0.438505 17 O -0.527133 -0.524049 18 O -0.517155 -0.439584 19 O -0.510301 -0.510786 20 O -0.496220 -0.483931 21 O -0.478642 -0.444141 22 O -0.454127 -0.442640 23 O -0.439614 -0.332759 24 O -0.433489 -0.429699 25 O -0.424438 -0.287670 26 O -0.399840 -0.381507 27 O -0.378251 -0.372105 28 O -0.341867 -0.293111 29 O -0.310607 -0.335662 30 V -0.035453 -0.293169 31 V -0.008151 -0.172476 32 V 0.022672 -0.138718 33 V 0.031836 -0.272306 34 V 0.045127 -0.197337 35 V 0.093216 -0.224217 36 V 0.104183 -0.046750 37 V 0.140941 -0.216691 38 V 0.143122 -0.210913 39 V 0.158678 -0.229714 40 V 0.169296 -0.198195 41 V 0.181695 -0.213904 42 V 0.187312 -0.207639 43 V 0.193709 -0.211949 44 V 0.206820 -0.223413 45 V 0.208177 -0.236805 46 V 0.212829 -0.253419 47 V 0.214351 -0.248314 48 V 0.214709 -0.242204 49 V 0.223200 -0.221078 50 V 0.224988 -0.220809 51 V 0.226767 -0.233537 52 V 0.233142 -0.242249 53 V 0.284546 -0.064579 54 V 0.293982 -0.120916 55 V 0.300023 -0.096030 56 V 0.305175 -0.103158 57 V 0.335951 -0.038823 Total kinetic energy from orbitals=-3.438856513757D+01 Exact polarizability: 132.268 0.516 127.143 18.886 -2.744 60.026 Approx polarizability: 99.489 5.275 124.254 19.016 1.592 50.942 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 --- -334.2012 -0.7890 -0.3331 -0.0101 1.4818 1.6067 Low frequencies --- 2.4879 63.4945 84.1470 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2557318 16.0797806 44.6958053 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 -- -334.2012 63.4944 84.1470 Red. masses -- 7.0735 7.4414 5.2915 Frc consts -- 0.4655 0.0177 0.0221 IR Inten -- 32.7649 1.6157 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.03 0.01 0.15 -0.20 0.02 0.17 2 6 0.00 0.00 -0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 3 6 0.03 -0.07 -0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 4 6 0.05 -0.01 0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 5 6 0.00 0.00 0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 6 6 -0.01 0.02 0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 7 1 0.00 0.02 0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 8 1 0.05 0.00 0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 9 1 0.00 0.04 0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 10 1 0.00 0.01 0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 11 6 0.22 -0.01 -0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 12 1 -0.03 -0.04 0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 13 1 0.15 -0.02 -0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 14 6 0.32 -0.17 -0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 15 1 -0.05 0.00 0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 16 1 0.44 -0.26 -0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 17 8 -0.30 0.10 0.15 0.08 0.04 0.14 0.11 0.04 0.13 18 16 -0.09 0.01 0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 19 8 -0.03 0.05 0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.2273 176.8197 224.0857 Red. masses -- 6.5557 8.9200 4.8702 Frc consts -- 0.0513 0.1643 0.1441 IR Inten -- 2.6418 1.3517 19.3009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 2 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 3 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 5 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 6 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 8 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 9 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 10 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 11 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 12 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 13 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 14 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 15 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 16 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 17 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 18 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 19 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.7369 295.2145 304.7765 Red. masses -- 3.9087 14.1771 9.0958 Frc consts -- 0.1357 0.7280 0.4978 IR Inten -- 0.1959 60.3904 70.8886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 2 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 3 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 4 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 5 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 6 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 7 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 8 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 9 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 10 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 11 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 12 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 13 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 14 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 15 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 16 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 17 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 18 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 19 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.7857 420.3271 434.7846 Red. masses -- 2.7525 2.6371 2.5789 Frc consts -- 0.1973 0.2745 0.2872 IR Inten -- 15.3069 2.7121 9.3442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 2 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 3 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 4 6 -0.05 0.01 -0.01 -0.03 -0.01 -0.09 -0.06 0.01 0.05 5 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 6 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 7 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 8 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 9 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 10 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 11 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 12 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 14 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 15 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 16 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.07 17 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 18 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 19 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0917 490.1234 558.0362 Red. masses -- 2.8205 4.8937 6.7868 Frc consts -- 0.3337 0.6926 1.2452 IR Inten -- 6.1215 0.6731 1.6893 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 2 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 4 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 5 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 7 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 8 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 9 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 10 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 11 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 12 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 13 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 14 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 15 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 16 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 17 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 18 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 702.9945 711.1144 747.8492 Red. masses -- 1.1941 2.2558 1.1283 Frc consts -- 0.3477 0.6721 0.3718 IR Inten -- 23.6530 0.2131 5.8771 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 2 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 3 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 4 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 5 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 6 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 7 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 8 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 9 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 10 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 11 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 12 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 13 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 14 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 -0.46 0.23 0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 16 1 0.36 -0.21 -0.41 -0.18 0.17 0.29 0.15 -0.09 -0.18 17 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 18 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.5887 821.9310 853.9846 Red. masses -- 1.2640 5.8103 2.9226 Frc consts -- 0.4917 2.3127 1.2558 IR Inten -- 41.4222 3.1883 32.9012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 -0.05 -0.16 0.00 2 6 0.03 -0.01 -0.05 0.10 0.05 0.06 0.06 -0.10 0.07 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 0.01 0.14 -0.01 4 6 -0.04 0.02 0.05 0.02 0.23 -0.06 -0.10 0.08 -0.08 5 6 -0.03 0.01 0.05 0.28 -0.04 0.20 -0.06 0.01 -0.03 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 -0.03 -0.03 -0.01 7 1 0.13 -0.05 -0.20 0.01 0.23 0.01 -0.17 -0.18 0.00 8 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 -0.15 0.03 -0.18 9 1 0.33 -0.13 -0.48 0.26 0.07 0.19 -0.06 -0.13 -0.06 10 1 0.27 -0.12 -0.43 -0.28 -0.15 -0.11 -0.10 0.05 -0.08 11 6 0.00 0.00 0.03 0.14 0.00 0.09 0.10 -0.07 0.07 12 1 -0.20 0.00 0.24 0.30 -0.15 0.12 0.11 0.12 -0.17 13 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 0.55 0.02 -0.03 14 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 0.07 0.13 -0.01 15 1 -0.16 0.05 0.15 -0.12 -0.29 -0.03 0.12 -0.15 -0.03 16 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 0.52 0.13 -0.02 17 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.13 0.02 18 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 -0.01 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.08 0.05 22 23 24 A A A Frequencies -- 894.0112 898.2169 948.7437 Red. masses -- 2.9160 1.9562 1.5128 Frc consts -- 1.3732 0.9299 0.8023 IR Inten -- 60.3857 42.7631 4.0112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 2 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 4 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 5 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 7 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.03 0.11 8 1 -0.31 0.11 0.19 0.23 -0.10 -0.41 -0.17 0.09 0.12 9 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.16 10 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 11 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.03 0.09 0.02 12 1 -0.20 0.02 0.25 0.10 -0.07 0.03 0.34 -0.27 0.13 13 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 14 6 0.05 0.07 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 15 1 0.01 0.10 0.04 -0.10 0.00 0.10 0.22 0.48 -0.12 16 1 -0.08 0.16 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 17 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 18 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 19 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 959.0091 962.0411 985.2751 Red. masses -- 1.5533 1.5214 1.6856 Frc consts -- 0.8417 0.8296 0.9641 IR Inten -- 3.9297 2.9277 2.9924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 2 6 0.04 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 3 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 4 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 5 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 6 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 7 1 0.06 -0.16 -0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 8 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 9 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 10 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 11 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 12 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 13 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 14 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 15 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 16 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 17 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4454 1054.7789 1106.2130 Red. masses -- 1.3557 1.2914 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2822 6.1968 5.2034 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 2 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 8 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 9 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 10 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 11 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 12 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 13 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 14 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 15 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 16 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 17 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 18 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 19 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2197 1185.7042 1194.5082 Red. masses -- 1.3589 13.4838 1.0618 Frc consts -- 1.0908 11.1690 0.8926 IR Inten -- 6.2861 185.5134 2.8483 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 2 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 3 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 4 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 5 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 8 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 9 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 10 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 11 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 13 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 14 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 15 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 16 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 17 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 18 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 19 8 0.00 0.02 0.01 -0.10 -0.44 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7879 1307.3543 1322.7344 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2627 1.1703 1.2248 IR Inten -- 1.4732 20.3975 25.6722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 2 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 3 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 4 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 5 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 7 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 8 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 9 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 10 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 11 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 12 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 13 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 14 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 15 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 16 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 37 38 39 A A A Frequencies -- 1359.2608 1382.5778 1446.7290 Red. masses -- 1.8932 1.9372 6.5320 Frc consts -- 2.0609 2.1817 8.0551 IR Inten -- 5.6984 11.0171 22.7464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.17 -0.18 -0.06 2 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 5 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 8 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 9 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 10 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 11 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 12 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 13 1 -0.14 -0.11 -0.10 0.24 0.15 0.15 0.23 0.12 0.10 14 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 15 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 16 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 16 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 -- 1575.0585 1649.9787 1661.7497 Red. masses -- 8.4098 9.6648 9.8387 Frc consts -- 12.2922 15.5024 16.0073 IR Inten -- 116.2517 76.3308 9.7836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 2 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 5 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 6 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 0.31 -0.18 0.25 7 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 8 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 9 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 10 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 11 6 -0.21 0.10 -0.20 -0.32 0.07 -0.20 0.08 -0.01 0.05 12 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 13 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 14 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 15 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 16 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 17 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5211 2708.0807 2717.0862 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0516 4.7361 4.7625 IR Inten -- 37.2070 39.7872 50.7920 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.18 0.03 0.00 -0.01 0.00 0.01 -0.06 0.02 8 1 0.10 -0.13 0.10 0.01 -0.05 0.02 0.00 -0.01 0.00 9 1 0.08 -0.22 0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 11 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 12 1 0.01 -0.01 -0.01 0.00 0.01 0.00 0.44 0.52 0.42 13 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.16 0.53 -0.20 14 6 -0.01 -0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 15 1 -0.01 -0.01 0.02 -0.55 -0.06 -0.56 0.01 0.00 0.01 16 1 0.01 -0.02 0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 46 47 48 A A A Frequencies -- 2744.2753 2747.3620 2756.1489 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8537 53.1804 80.5021 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 5 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 8 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 9 1 0.30 -0.04 0.21 0.11 -0.02 0.08 -0.38 0.05 -0.27 10 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 13 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 16 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2761.7710 2765.5177 2775.8783 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7548 4.8366 4.7821 IR Inten -- 212.2655 203.3952 125.2293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 5 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 6 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 8 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 9 1 0.22 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 10 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 12 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 13 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 14 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 15 1 0.38 0.01 0.40 -0.14 0.00 -0.15 -0.09 0.00 -0.10 16 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 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 -- 1088.857062225.957822619.54311 X 0.99948 0.01444 0.02898 Y -0.01348 0.99935 -0.03336 Z -0.02944 0.03295 0.99902 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65746 0.81077 0.68895 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82961 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.35 121.07 165.79 254.40 322.41 (Kelvin) 349.24 424.75 438.50 501.82 604.76 625.56 644.70 705.18 802.89 1011.45 1023.13 1075.99 1169.13 1182.57 1228.69 1286.28 1292.33 1365.03 1379.80 1384.16 1417.59 1492.65 1517.59 1591.59 1679.37 1705.96 1718.63 1831.26 1880.99 1903.12 1955.67 1989.22 2081.52 2266.16 2373.95 2390.88 2497.02 3896.32 3909.28 3948.40 3952.84 3965.48 3973.57 3978.96 3993.86 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.269 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.774 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.719981D-44 -44.142679 -101.642275 Total V=0 0.373053D+17 16.571771 38.157912 Vib (Bot) 0.932403D-58 -58.030396 -133.619925 Vib (Bot) 1 0.325094D+01 0.512009 1.178944 Vib (Bot) 2 0.244581D+01 0.388423 0.894378 Vib (Bot) 3 0.177544D+01 0.249306 0.574048 Vib (Bot) 4 0.113714D+01 0.055815 0.128519 Vib (Bot) 5 0.881191D+00 -0.054930 -0.126481 Vib (Bot) 6 0.806780D+00 -0.093245 -0.214705 Vib (Bot) 7 0.645923D+00 -0.189819 -0.437075 Vib (Bot) 8 0.622300D+00 -0.206000 -0.474333 Vib (Bot) 9 0.529393D+00 -0.276222 -0.636024 Vib (Bot) 10 0.417640D+00 -0.379198 -0.873135 Vib (Bot) 11 0.399247D+00 -0.398758 -0.918175 Vib (Bot) 12 0.383298D+00 -0.416464 -0.958943 Vib (Bot) 13 0.338258D+00 -0.470752 -1.083946 Vib (Bot) 14 0.279049D+00 -0.554319 -1.276367 Vib (V=0) 0.483118D+03 2.684054 6.180262 Vib (V=0) 1 0.378916D+01 0.578543 1.332145 Vib (V=0) 2 0.299640D+01 0.476600 1.097411 Vib (V=0) 3 0.234450D+01 0.370051 0.852073 Vib (V=0) 4 0.174221D+01 0.241101 0.555156 Vib (V=0) 5 0.151316D+01 0.179885 0.414202 Vib (V=0) 6 0.144915D+01 0.161115 0.370980 Vib (V=0) 7 0.131683D+01 0.119531 0.275230 Vib (V=0) 8 0.129828D+01 0.113370 0.261043 Vib (V=0) 9 0.122819D+01 0.089265 0.205540 Vib (V=0) 10 0.115148D+01 0.061256 0.141046 Vib (V=0) 11 0.113984D+01 0.056845 0.130890 Vib (V=0) 12 0.113001D+01 0.053084 0.122230 Vib (V=0) 13 0.110367D+01 0.042840 0.098642 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901993D+06 5.955203 13.712362 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002869 0.000000329 -0.000001777 2 6 0.000002714 0.000005358 -0.000007107 3 6 0.000015939 -0.000014730 0.000012418 4 6 -0.000005150 0.000002689 -0.000008014 5 6 0.000001536 -0.000006219 0.000000178 6 6 0.000003296 0.000004259 -0.000000165 7 1 -0.000002287 -0.000000747 0.000004387 8 1 -0.000000019 -0.000000456 0.000000805 9 1 -0.000000308 0.000000215 -0.000000135 10 1 -0.000000323 -0.000000172 0.000000135 11 6 -0.000012853 0.000008832 0.000020268 12 1 -0.000001723 -0.000004994 0.000006432 13 1 0.000000055 0.000006424 -0.000001246 14 6 -0.000059623 -0.000023245 0.000042340 15 1 0.000005589 -0.000003558 -0.000007207 16 1 0.000018110 0.000014965 -0.000022185 17 8 0.000014841 0.000033385 -0.000000209 18 16 0.000022322 -0.000025910 -0.000032875 19 8 0.000000755 0.000003576 -0.000006042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059623 RMS 0.000014718 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076778 RMS 0.000019771 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 --- -0.03931 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01451 0.01750 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03446 0.06440 0.07430 0.08135 0.08680 Eigenvalues --- 0.09753 0.10322 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19690 0.24022 0.26147 0.26251 0.26428 Eigenvalues --- 0.26927 0.27280 0.27436 0.28033 0.28416 Eigenvalues --- 0.31178 0.40348 0.41840 0.44149 0.46896 Eigenvalues --- 0.49347 0.60772 0.64170 0.67689 0.70871 Eigenvalues --- 0.89961 Eigenvectors required to have negative eigenvalues: R17 D15 D21 D24 D13 1 -0.70870 0.30531 -0.29610 -0.25690 0.23912 R18 R19 A29 R5 D14 1 -0.17505 0.14872 -0.13252 0.12617 -0.11699 Angle between quadratic step and forces= 84.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050074 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R2 2.55875 0.00000 0.00000 -0.00002 -0.00002 2.55873 R3 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R4 2.75956 -0.00002 0.00000 0.00007 0.00007 2.75963 R5 2.59708 0.00000 0.00000 -0.00007 -0.00007 2.59701 R6 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R7 2.58606 0.00000 0.00000 -0.00008 -0.00008 2.58598 R8 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73750 0.00000 0.00000 0.00003 0.00003 2.73753 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04795 -0.00001 0.00000 -0.00001 -0.00001 2.04794 R14 2.04602 -0.00001 0.00000 -0.00001 -0.00001 2.04601 R15 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R16 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R17 3.97302 -0.00004 0.00000 0.00111 0.00111 3.97413 R18 4.08157 -0.00001 0.00000 -0.00004 -0.00004 4.08153 R19 2.74360 0.00002 0.00000 -0.00005 -0.00005 2.74355 R20 2.69453 -0.00001 0.00000 -0.00002 -0.00002 2.69451 A1 2.12233 -0.00001 0.00000 -0.00001 -0.00001 2.12233 A2 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A3 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A4 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A5 2.10221 0.00002 0.00000 0.00003 0.00003 2.10224 A6 2.12209 -0.00002 0.00000 -0.00001 -0.00001 2.12208 A7 2.06086 0.00001 0.00000 0.00000 0.00000 2.06087 A8 2.11250 -0.00004 0.00000 -0.00006 -0.00006 2.11244 A9 2.10309 0.00004 0.00000 0.00008 0.00008 2.10318 A10 2.12378 -0.00001 0.00000 -0.00001 -0.00001 2.12377 A11 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A12 2.11794 0.00000 0.00000 0.00001 0.00001 2.11796 A13 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A16 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A17 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A18 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A19 2.14313 0.00000 0.00000 0.00006 0.00006 2.14319 A20 2.11781 0.00000 0.00000 0.00005 0.00005 2.11786 A21 1.96304 0.00000 0.00000 -0.00004 -0.00004 1.96300 A22 2.16419 0.00000 0.00000 -0.00003 -0.00003 2.16416 A23 2.13286 0.00001 0.00000 0.00006 0.00006 2.13293 A24 1.70440 -0.00008 0.00000 -0.00012 -0.00012 1.70428 A25 1.97866 -0.00001 0.00000 -0.00006 -0.00006 1.97860 A26 1.74728 0.00008 0.00000 0.00090 0.00090 1.74819 A27 2.11850 -0.00007 0.00000 -0.00033 -0.00033 2.11817 A28 1.98749 -0.00006 0.00000 -0.00051 -0.00051 1.98698 A29 2.27708 0.00000 0.00000 0.00006 0.00006 2.27715 D1 -0.00263 0.00000 0.00000 -0.00043 -0.00043 -0.00306 D2 -3.02092 0.00001 0.00000 -0.00053 -0.00053 -3.02145 D3 3.14050 0.00000 0.00000 -0.00051 -0.00051 3.14000 D4 0.12221 0.00001 0.00000 -0.00060 -0.00060 0.12161 D5 0.01462 0.00000 0.00000 0.00010 0.00010 0.01472 D6 -3.13231 0.00000 0.00000 0.00004 0.00004 -3.13227 D7 -3.12858 0.00001 0.00000 0.00018 0.00018 -3.12840 D8 0.00768 0.00000 0.00000 0.00012 0.00012 0.00780 D9 -0.02093 -0.00001 0.00000 0.00052 0.00052 -0.02041 D10 -3.03868 0.00000 0.00000 0.00023 0.00023 -3.03844 D11 2.99587 -0.00002 0.00000 0.00062 0.00062 2.99649 D12 -0.02187 -0.00001 0.00000 0.00034 0.00034 -0.02154 D13 -2.79823 -0.00001 0.00000 -0.00040 -0.00040 -2.79862 D14 -0.04697 -0.00001 0.00000 -0.00019 -0.00019 -0.04716 D15 0.47170 0.00000 0.00000 -0.00050 -0.00050 0.47120 D16 -3.06023 0.00000 0.00000 -0.00029 -0.00029 -3.06052 D17 0.03443 0.00001 0.00000 -0.00030 -0.00030 0.03413 D18 -3.11794 0.00000 0.00000 -0.00024 -0.00024 -3.11818 D19 3.05287 0.00000 0.00000 -0.00003 -0.00003 3.05284 D20 -0.09950 0.00000 0.00000 0.00004 0.00004 -0.09946 D21 -0.37662 -0.00002 0.00000 0.00072 0.00072 -0.37590 D22 2.90482 -0.00001 0.00000 0.00106 0.00106 2.90588 D23 1.03560 -0.00005 0.00000 0.00001 0.00001 1.03562 D24 2.89181 -0.00001 0.00000 0.00043 0.00043 2.89224 D25 -0.10993 0.00000 0.00000 0.00077 0.00077 -0.10917 D26 -1.97915 -0.00004 0.00000 -0.00028 -0.00028 -1.97943 D27 -0.02332 0.00000 0.00000 -0.00003 -0.00003 -0.02336 D28 3.12591 0.00000 0.00000 0.00001 0.00001 3.12592 D29 3.12952 0.00000 0.00000 -0.00010 -0.00010 3.12942 D30 -0.00444 0.00000 0.00000 -0.00006 -0.00006 -0.00449 D31 -0.00169 0.00000 0.00000 0.00014 0.00014 -0.00155 D32 -3.13814 0.00000 0.00000 0.00020 0.00020 -3.13795 D33 3.13257 0.00000 0.00000 0.00010 0.00010 3.13267 D34 -0.00389 0.00000 0.00000 0.00016 0.00016 -0.00373 D35 -0.69676 0.00000 0.00000 -0.00052 -0.00052 -0.69728 D36 -2.87428 -0.00001 0.00000 -0.00081 -0.00081 -2.87509 D37 1.78105 0.00000 0.00000 0.00049 0.00049 1.78155 D38 2.34426 -0.00001 0.00000 0.00025 0.00025 2.34451 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001584 0.001800 YES RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-2.849182D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 -DE/DX = 0.0 ! ! R2 R(1,6) 1.354 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4596 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3536 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4486 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0827 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0845 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! R17 R(14,17) 2.1024 -DE/DX = 0.0 ! ! R18 R(15,17) 2.1599 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4519 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6007 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0387 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3606 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5742 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.4479 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.5868 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0787 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.0371 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.4984 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6836 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9642 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3492 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2213 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8865 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.8908 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8144 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5221 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.6628 -DE/DX = 0.0 ! ! A19 A(2,11,12) 122.7924 -DE/DX = 0.0 ! ! A20 A(2,11,13) 121.3417 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.4739 -DE/DX = 0.0 ! ! A22 A(3,14,15) 123.9988 -DE/DX = 0.0 ! ! A23 A(3,14,16) 122.2042 -DE/DX = 0.0 ! ! A24 A(3,14,17) 97.6551 -DE/DX = -0.0001 ! ! A25 A(15,14,16) 113.3688 -DE/DX = 0.0 ! ! A26 A(16,14,17) 100.112 -DE/DX = 0.0001 ! ! A27 A(14,17,18) 121.3812 -DE/DX = -0.0001 ! ! A28 A(15,17,18) 113.8746 -DE/DX = -0.0001 ! ! A29 A(17,18,19) 130.4673 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1505 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -173.0859 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9376 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 7.0022 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.8376 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4682 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.2544 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.4398 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.1994 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -174.1033 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 171.6506 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -1.2533 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -160.3266 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -2.691 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 27.0262 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) -175.3382 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 1.9729 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -178.6445 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 174.9166 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) -5.7008 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) -21.5787 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) 166.4341 -DE/DX = 0.0 ! ! D23 D(2,3,14,17) 59.3357 -DE/DX = 0.0 ! ! D24 D(4,3,14,15) 165.6885 -DE/DX = 0.0 ! ! D25 D(4,3,14,16) -6.2987 -DE/DX = 0.0 ! ! D26 D(4,3,14,17) -113.3972 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -1.3363 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 179.1014 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.3081 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.2543 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.0968 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.8025 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.4828 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2229 -DE/DX = 0.0 ! ! D35 D(3,14,17,18) -39.9212 -DE/DX = 0.0 ! ! D36 D(16,14,17,18) -164.6843 -DE/DX = 0.0 ! ! D37 D(14,17,18,19) 102.0469 -DE/DX = 0.0 ! ! D38 D(15,17,18,19) 134.3164 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RPM6|ZDO|C8H8O2S1|JD2615|11-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,1.4744403528,-1.3863302079,-0.5004105229|C,0 .5090748965,-0.3565636025,-0.8758208653|C,0.7363473389,0.9970274607,-0 .3772185775|C,1.8934214123,1.2273497841,0.4822595442|C,2.7628523359,0. 2350861643,0.7850809995|C,2.5455642441,-1.1045686534,0.2785030055|H,1. 2958767891,-2.3933175105,-0.8763339389|H,2.0330456801,2.2396232258,0.8 626800328|H,3.6340788793,0.4063869257,1.4135436113|H,3.2699278597,-1.8 723263601,0.5508816122|C,-0.6422502902,-0.6926942448,-1.5468017148|H,- 1.2243842895,0.0268489593,-2.110576692|H,-0.840219086,-1.7132534782,-1 .8493350694|C,-0.183417898,1.9889438575,-0.5843059239|H,-0.9313908019, 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THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) 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 Sun Mar 11 15:58:10 2018.