Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13888. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo _irc_prods_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------ funky_endo_irc_prods_opt ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.18576 -0.17028 0. C 0.38465 -0.0892 -1.39326 C 1.47633 0.98283 -1.41261 C 0.98863 2.28326 -0.88608 C -0.41777 2.20141 -0.35166 C -0.59255 1.00003 0.51856 H -0.263 -1.13419 0.48085 H 0.68855 -1.06091 -1.8306 H -0.76812 3.13757 0.11867 H -1.05973 1.12553 1.48843 C 1.69202 3.41897 -0.88436 H 1.31996 4.35315 -0.49077 H 2.69817 3.49703 -1.27116 C 2.70898 0.73845 -1.85741 H 3.49627 1.47989 -1.8765 H 3.0251 -0.22327 -2.23785 O -0.64678 0.37407 -2.29571 S -1.43325 1.82227 -1.88872 O -2.79796 1.58299 -1.44016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 estimate D2E/DX2 ! ! R2 R(1,6) 1.3431 estimate D2E/DX2 ! ! R3 R(1,7) 1.08 estimate D2E/DX2 ! ! R4 R(2,3) 1.5302 estimate D2E/DX2 ! ! R5 R(2,8) 1.1081 estimate D2E/DX2 ! ! R6 R(2,17) 1.4467 estimate D2E/DX2 ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,14) 1.333 estimate D2E/DX2 ! ! R9 R(4,5) 1.5067 estimate D2E/DX2 ! ! R10 R(4,11) 1.3359 estimate D2E/DX2 ! ! R11 R(5,6) 1.4937 estimate D2E/DX2 ! ! R12 R(5,9) 1.1047 estimate D2E/DX2 ! ! R13 R(5,18) 1.8808 estimate D2E/DX2 ! ! R14 R(6,10) 1.0838 estimate D2E/DX2 ! ! R15 R(11,12) 1.0798 estimate D2E/DX2 ! ! R16 R(11,13) 1.0808 estimate D2E/DX2 ! ! R17 R(14,15) 1.0816 estimate D2E/DX2 ! ! R18 R(14,16) 1.0815 estimate D2E/DX2 ! ! R19 R(17,18) 1.6975 estimate D2E/DX2 ! ! R20 R(18,19) 1.4563 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.1197 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.1116 estimate D2E/DX2 ! ! A3 A(6,1,7) 125.742 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.6196 estimate D2E/DX2 ! ! A5 A(1,2,8) 114.9184 estimate D2E/DX2 ! ! A6 A(1,2,17) 108.9016 estimate D2E/DX2 ! ! A7 A(3,2,8) 114.4392 estimate D2E/DX2 ! ! A8 A(3,2,17) 106.0461 estimate D2E/DX2 ! ! A9 A(8,2,17) 103.3059 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.0029 estimate D2E/DX2 ! ! A11 A(2,3,14) 122.3771 estimate D2E/DX2 ! ! A12 A(4,3,14) 125.62 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.6218 estimate D2E/DX2 ! ! A14 A(3,4,11) 124.8824 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.4932 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.073 estimate D2E/DX2 ! ! A17 A(4,5,9) 113.6409 estimate D2E/DX2 ! ! A18 A(4,5,18) 103.0061 estimate D2E/DX2 ! ! A19 A(6,5,9) 113.3554 estimate D2E/DX2 ! ! A20 A(6,5,18) 104.5248 estimate D2E/DX2 ! ! A21 A(9,5,18) 110.3363 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1316 estimate D2E/DX2 ! ! A23 A(1,6,10) 125.2355 estimate D2E/DX2 ! ! A24 A(5,6,10) 118.5974 estimate D2E/DX2 ! ! A25 A(4,11,12) 123.6784 estimate D2E/DX2 ! ! A26 A(4,11,13) 123.4443 estimate D2E/DX2 ! ! A27 A(12,11,13) 112.8759 estimate D2E/DX2 ! ! A28 A(3,14,15) 123.5916 estimate D2E/DX2 ! ! A29 A(3,14,16) 123.4154 estimate D2E/DX2 ! ! A30 A(15,14,16) 112.9929 estimate D2E/DX2 ! ! A31 A(2,17,18) 116.9985 estimate D2E/DX2 ! ! A32 A(5,18,17) 96.7629 estimate D2E/DX2 ! ! A33 A(5,18,19) 106.6999 estimate D2E/DX2 ! ! A34 A(17,18,19) 111.5826 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 52.2729 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -178.0905 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -62.7933 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -129.5008 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 0.1358 estimate D2E/DX2 ! ! D6 D(7,1,2,17) 115.4329 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.1928 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 177.6008 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -178.2835 estimate D2E/DX2 ! ! D10 D(7,1,6,10) -0.4899 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -53.3608 estimate D2E/DX2 ! ! D12 D(1,2,3,14) 126.6159 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 176.7381 estimate D2E/DX2 ! ! D14 D(8,2,3,14) -3.2853 estimate D2E/DX2 ! ! D15 D(17,2,3,4) 63.5497 estimate D2E/DX2 ! ! D16 D(17,2,3,14) -116.4737 estimate D2E/DX2 ! ! D17 D(1,2,17,18) 53.7857 estimate D2E/DX2 ! ! D18 D(3,2,17,18) -62.9353 estimate D2E/DX2 ! ! D19 D(8,2,17,18) 176.3744 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 4.9938 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -174.4333 estimate D2E/DX2 ! ! D22 D(14,3,4,5) -174.982 estimate D2E/DX2 ! ! D23 D(14,3,4,11) 5.591 estimate D2E/DX2 ! ! D24 D(2,3,14,15) -179.7608 estimate D2E/DX2 ! ! D25 D(2,3,14,16) 0.2931 estimate D2E/DX2 ! ! D26 D(4,3,14,15) 0.2125 estimate D2E/DX2 ! ! D27 D(4,3,14,16) -179.7335 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 46.074 estimate D2E/DX2 ! ! D29 D(3,4,5,9) 175.3043 estimate D2E/DX2 ! ! D30 D(3,4,5,18) -65.3246 estimate D2E/DX2 ! ! D31 D(11,4,5,6) -134.4832 estimate D2E/DX2 ! ! D32 D(11,4,5,9) -5.253 estimate D2E/DX2 ! ! D33 D(11,4,5,18) 114.1182 estimate D2E/DX2 ! ! D34 D(3,4,11,12) -179.6237 estimate D2E/DX2 ! ! D35 D(3,4,11,13) -0.0935 estimate D2E/DX2 ! ! D36 D(5,4,11,12) 1.0033 estimate D2E/DX2 ! ! D37 D(5,4,11,13) -179.4665 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -50.6953 estimate D2E/DX2 ! ! D39 D(4,5,6,10) 131.3572 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 179.9229 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 1.9753 estimate D2E/DX2 ! ! D42 D(18,5,6,1) 59.7295 estimate D2E/DX2 ! ! D43 D(18,5,6,10) -118.218 estimate D2E/DX2 ! ! D44 D(4,5,18,17) 59.0467 estimate D2E/DX2 ! ! D45 D(4,5,18,19) 174.0271 estimate D2E/DX2 ! ! D46 D(6,5,18,17) -57.1242 estimate D2E/DX2 ! ! D47 D(6,5,18,19) 57.8562 estimate D2E/DX2 ! ! D48 D(9,5,18,17) -179.3169 estimate D2E/DX2 ! ! D49 D(9,5,18,19) -64.3365 estimate D2E/DX2 ! ! D50 D(2,17,18,5) 2.9593 estimate D2E/DX2 ! ! D51 D(2,17,18,19) -108.0242 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185759 -0.170279 0.000000 2 6 0 0.384652 -0.089201 -1.393258 3 6 0 1.476326 0.982833 -1.412612 4 6 0 0.988629 2.283263 -0.886079 5 6 0 -0.417766 2.201408 -0.351661 6 6 0 -0.592555 1.000030 0.518560 7 1 0 -0.263003 -1.134189 0.480845 8 1 0 0.688547 -1.060914 -1.830595 9 1 0 -0.768123 3.137571 0.118673 10 1 0 -1.059727 1.125529 1.488430 11 6 0 1.692020 3.418970 -0.884361 12 1 0 1.319960 4.353150 -0.490769 13 1 0 2.698166 3.497026 -1.271157 14 6 0 2.708983 0.738445 -1.857412 15 1 0 3.496268 1.479892 -1.876498 16 1 0 3.025104 -0.223270 -2.237853 17 8 0 -0.646777 0.374070 -2.295706 18 16 0 -1.433254 1.822271 -1.888716 19 8 0 -2.797960 1.582989 -1.440155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507684 0.000000 3 C 2.467320 1.530158 0.000000 4 C 2.860803 2.500121 1.485329 0.000000 5 C 2.408815 2.641153 2.489604 1.506735 0.000000 6 C 1.343135 2.407573 2.830193 2.473831 1.493702 7 H 1.079954 2.241365 3.330500 3.887678 3.441399 8 H 2.215563 1.108080 2.229845 3.487933 3.748856 9 H 3.360819 3.745248 3.467749 2.196713 1.104701 10 H 2.158324 3.444695 3.855901 3.342814 2.226110 11 C 4.146186 3.778287 2.502066 1.335886 2.493476 12 H 4.792646 4.628582 3.497611 2.133186 2.769302 13 H 4.835493 4.269459 2.798941 2.131671 3.497589 14 C 3.557427 2.510568 1.333048 2.507901 3.766179 15 H 4.449902 3.518200 2.131296 2.813288 4.262086 16 H 3.914133 2.775482 2.129418 3.501033 4.614124 17 O 2.403980 1.446678 2.378658 2.882121 2.677858 18 S 3.015584 2.684024 3.065451 2.661449 1.880824 19 O 3.459998 3.595475 4.316302 3.890455 2.689347 6 7 8 9 10 6 C 0.000000 7 H 2.159842 0.000000 8 H 3.377461 2.500714 0.000000 9 H 2.181700 4.316740 4.852712 0.000000 10 H 1.083812 2.599293 4.341995 2.451445 0.000000 11 C 3.610920 5.139763 4.687396 2.671622 4.296757 12 H 3.989971 5.793159 5.613012 2.491815 4.471876 13 H 4.501880 5.769418 5.012620 3.751799 5.230782 14 C 4.076006 4.219823 2.705656 4.663795 5.054470 15 H 4.762882 5.150010 3.786964 4.991356 5.674981 16 H 4.709749 4.362653 2.515354 5.589010 5.691247 17 O 2.883550 3.182980 2.014596 3.671633 3.880065 18 S 2.679148 3.965471 3.580248 2.490386 3.468442 19 O 3.006695 4.183217 4.392994 2.994480 3.436180 11 12 13 14 15 11 C 0.000000 12 H 1.079831 0.000000 13 H 1.080756 1.800390 0.000000 14 C 3.027583 4.106481 2.820209 0.000000 15 H 2.828369 3.861628 2.252162 1.081631 0.000000 16 H 4.107915 5.186852 3.857718 1.081464 1.803700 17 O 4.090633 4.791548 4.689477 3.403821 4.308526 18 S 3.650413 3.992467 4.500535 4.281797 4.941413 19 O 4.882587 5.052959 5.822328 5.586929 6.310177 16 17 18 19 16 H 0.000000 17 O 3.720601 0.000000 18 S 4.917631 1.697490 0.000000 19 O 6.148737 2.611712 1.456326 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171604 -1.342935 1.360946 2 6 0 0.399906 -1.460636 -0.029246 3 6 0 1.522179 -0.432196 -0.184796 4 6 0 1.072761 0.939288 0.166288 5 6 0 -0.335027 0.968374 0.702512 6 6 0 -0.543932 -0.103779 1.721330 7 1 0 -0.276404 -2.233313 1.963063 8 1 0 0.675192 -2.489419 -0.335294 9 1 0 -0.657761 1.967566 1.045766 10 1 0 -1.006566 0.160486 2.665142 11 6 0 1.808776 2.044773 0.022144 12 1 0 1.464234 3.032622 0.289504 13 1 0 2.816480 2.042704 -0.368446 14 6 0 2.746912 -0.767914 -0.590184 15 1 0 3.555342 -0.058290 -0.703320 16 1 0 3.034749 -1.779725 -0.841087 17 8 0 -0.618317 -1.089407 -0.987519 18 16 0 -1.362193 0.421557 -0.775128 19 8 0 -2.732935 0.282232 -0.303386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586188 0.9800215 0.8654213 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.324283803783 -2.537778875287 2.571815553213 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 0.755713109655 -2.760202903624 -0.055266133847 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 2.876501868180 -0.816731288428 -0.349214773024 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 2.027225300289 1.774996697437 0.314239309564 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 -0.633109045200 1.829962071838 1.327555166824 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 -1.027881861556 -0.196114669501 3.252842299236 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 -0.522328290331 -4.220349257018 3.709652070690 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 1.275927174984 -4.704320870680 -0.633613772097 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 -1.242988541026 3.718160897773 1.976212004447 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 -1.902133495786 0.303274581058 5.036388441107 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 3.418090409256 3.864061400280 0.041847037653 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 2.767001537440 5.730825677955 0.547082714563 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 5.322376163914 3.860150760206 -0.696261639970 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 5.190910886148 -1.451147478005 -1.115286389063 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 6.718622996565 -0.110152670563 -1.329082627245 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.734844695466 -3.363192474012 -1.589424925395 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 -1.168449463760 -2.058680277679 -1.866141106407 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 -2.574171294513 0.796627493031 -1.464779823271 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 -5.164498374608 0.533341994996 -0.573317333229 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 351.1734731808 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) = -0.340756143592E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17452 -1.11417 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45595 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38620 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21372 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17452 -1.11417 -1.04111 -1.01075 -0.99246 1 1 C 1S 0.19161 -0.22655 0.03595 0.32416 -0.27284 2 1PX -0.00324 -0.02583 -0.00741 -0.05074 -0.03430 3 1PY 0.08036 -0.06057 -0.03609 0.13635 -0.00586 4 1PZ -0.06053 0.06893 -0.05414 0.05780 0.03310 5 2 C 1S 0.22293 -0.32550 0.17721 -0.07366 -0.27300 6 1PX -0.05900 0.01536 -0.15951 -0.05566 -0.11696 7 1PY 0.08898 -0.07974 -0.00086 -0.02024 0.02431 8 1PZ 0.00225 0.00285 -0.10441 0.16072 -0.10324 9 3 C 1S 0.15979 -0.29602 -0.21231 -0.32787 -0.26727 10 1PX -0.07394 0.06111 -0.08492 -0.13124 -0.07525 11 1PY 0.00953 0.00177 -0.11560 0.01488 0.17243 12 1PZ 0.01981 -0.01756 -0.01637 0.07225 0.01986 13 4 C 1S 0.18088 -0.25031 -0.39908 -0.10794 0.27550 14 1PX -0.06404 0.00924 -0.05190 -0.14833 -0.02724 15 1PY -0.04654 0.06046 -0.05860 0.01468 0.18061 16 1PZ 0.00804 0.00034 0.00250 0.08049 0.01067 17 5 C 1S 0.28254 -0.14370 -0.20910 0.25280 0.20332 18 1PX -0.01866 -0.09708 -0.08638 -0.03568 0.06490 19 1PY -0.08847 0.05446 -0.02953 -0.08264 0.06795 20 1PZ -0.04778 -0.01792 0.00582 0.09691 -0.06344 21 6 C 1S 0.21951 -0.17935 -0.07507 0.44035 -0.10299 22 1PX 0.02143 -0.05272 -0.02061 0.02707 -0.01955 23 1PY -0.00607 0.03977 -0.05354 -0.04936 0.12517 24 1PZ -0.09981 0.05846 0.01508 -0.05465 -0.00959 25 7 H 1S 0.04642 -0.06480 0.01657 0.11269 -0.11269 26 8 H 1S 0.05735 -0.10944 0.07013 -0.05403 -0.13484 27 9 H 1S 0.08841 -0.03339 -0.09819 0.09627 0.10330 28 10 H 1S 0.05914 -0.04582 -0.03110 0.16723 -0.03249 29 11 C 1S 0.05303 -0.11002 -0.32747 -0.14892 0.31575 30 1PX -0.02904 0.03232 0.06587 -0.01096 -0.08160 31 1PY -0.03302 0.05957 0.10809 0.05634 -0.05359 32 1PZ 0.00513 -0.00531 -0.01398 0.01630 0.01851 33 12 H 1S 0.01863 -0.03351 -0.11870 -0.04003 0.13767 34 13 H 1S 0.01412 -0.03952 -0.12413 -0.08159 0.10205 35 14 C 1S 0.04126 -0.13456 -0.18072 -0.36238 -0.29977 36 1PX -0.03466 0.07523 0.04942 0.09950 0.09005 37 1PY 0.00759 -0.01711 -0.05174 -0.03613 0.02255 38 1PZ 0.01044 -0.02418 -0.02794 -0.02631 -0.02988 39 15 H 1S 0.01174 -0.04415 -0.08533 -0.14478 -0.09334 40 16 H 1S 0.01312 -0.04644 -0.05148 -0.13628 -0.13458 41 17 O 1S 0.30186 -0.20421 0.59744 -0.29145 0.33789 42 1PX 0.00531 -0.12789 0.06177 -0.04110 -0.06259 43 1PY 0.10311 0.02655 0.02428 -0.01403 0.10104 44 1PZ 0.11441 -0.09103 0.11138 -0.01316 -0.01642 45 18 S 1S 0.52271 0.27372 0.01970 -0.04630 0.11126 46 1PX -0.08549 -0.28455 0.07520 0.04458 0.16271 47 1PY -0.10369 -0.00014 -0.14312 0.07029 -0.05983 48 1PZ 0.16759 0.05538 -0.05256 0.05977 -0.00708 49 1D 0 -0.02359 -0.02222 -0.00832 0.01760 -0.00130 50 1D+1 -0.01688 -0.03838 -0.00011 0.01601 0.01561 51 1D-1 0.00404 0.00101 -0.00156 0.00088 0.01183 52 1D+2 0.03965 0.04601 -0.02114 -0.00605 -0.02578 53 1D-2 -0.00433 0.01068 -0.02131 0.00779 -0.01261 54 19 O 1S 0.39394 0.49924 -0.10657 -0.10981 -0.21204 55 1PX 0.22908 0.20618 -0.02698 -0.02836 -0.02804 56 1PY 0.00814 0.02396 -0.02746 0.00739 -0.01475 57 1PZ -0.05210 -0.07471 0.00417 0.02892 0.01700 6 7 8 9 10 O O O O O Eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 1 1 C 1S 0.24803 0.24489 0.21665 -0.10297 0.25125 2 1PX 0.04001 -0.11842 0.02822 -0.04040 0.01314 3 1PY -0.09127 0.10388 -0.04533 0.15793 -0.19300 4 1PZ -0.07245 0.19135 0.01545 0.10690 0.01086 5 2 C 1S 0.29184 -0.28970 -0.08487 -0.18812 -0.09931 6 1PX -0.07920 -0.10294 0.06633 0.00882 -0.18886 7 1PY -0.08097 -0.01530 0.10631 0.16616 -0.10779 8 1PZ 0.05523 0.04109 0.21710 -0.09365 0.13593 9 3 C 1S -0.12494 -0.10424 0.14074 0.22494 -0.20156 10 1PX -0.15436 0.24781 -0.07962 -0.08617 0.09535 11 1PY 0.01095 0.03766 0.13278 0.22525 0.14057 12 1PZ 0.05702 -0.05541 0.06824 0.05576 0.02509 13 4 C 1S 0.11716 -0.10237 0.10609 0.23385 0.22382 14 1PX 0.14929 0.18708 0.07978 0.05422 -0.16056 15 1PY 0.16492 0.12523 -0.14809 -0.24074 0.06197 16 1PZ -0.02456 -0.02617 -0.08982 -0.00809 0.06817 17 5 C 1S -0.27786 -0.22135 -0.27671 -0.11050 0.12860 18 1PX 0.08634 -0.05785 0.04320 0.16656 0.20558 19 1PY 0.04243 -0.05714 -0.09970 -0.10229 0.13843 20 1PZ -0.00638 0.11465 -0.21209 0.11040 -0.12438 21 6 C 1S -0.10846 0.32095 -0.17592 0.16474 -0.22823 22 1PX 0.03164 -0.02437 0.05211 0.03053 0.09256 23 1PY -0.16084 -0.17195 -0.23570 -0.00101 -0.12161 24 1PZ 0.03264 0.10169 -0.02543 0.06500 -0.08549 25 7 H 1S 0.12995 0.13042 0.12260 -0.08681 0.21806 26 8 H 1S 0.14673 -0.13529 -0.11756 -0.16164 -0.03249 27 9 H 1S -0.11403 -0.09549 -0.22366 -0.11315 0.07167 28 10 H 1S -0.06109 0.17733 -0.14114 0.09960 -0.19488 29 11 C 1S 0.38117 0.24155 -0.05679 -0.21291 -0.22192 30 1PX -0.01228 0.06675 0.01689 -0.02967 -0.19252 31 1PY -0.01925 0.01886 -0.07954 -0.16617 -0.16780 32 1PZ 0.00508 -0.01461 -0.02971 0.00471 0.05321 33 12 H 1S 0.16890 0.10719 -0.07690 -0.18138 -0.15681 34 13 H 1S 0.16386 0.15365 -0.01660 -0.12190 -0.21775 35 14 C 1S -0.31139 0.27999 -0.15348 -0.17890 0.19394 36 1PX 0.02461 0.06901 -0.06537 -0.11078 0.22049 37 1PY -0.00451 0.03297 0.06529 0.10576 -0.00352 38 1PZ -0.00521 -0.01197 0.03779 0.04717 -0.05147 39 15 H 1S -0.12873 0.17405 -0.07911 -0.10076 0.18507 40 16 H 1S -0.13569 0.12306 -0.12210 -0.16441 0.14045 41 17 O 1S -0.01907 0.25618 -0.15526 0.18159 0.10794 42 1PX 0.11373 -0.15403 -0.20987 0.02848 -0.07191 43 1PY -0.16433 0.06407 0.29280 -0.04509 -0.08718 44 1PZ 0.08132 -0.06980 -0.04282 -0.06748 -0.00155 45 18 S 1S -0.20619 -0.03208 0.33604 -0.32245 -0.12939 46 1PX -0.16858 -0.03546 0.10737 -0.10157 -0.00091 47 1PY 0.01832 -0.13369 -0.11964 -0.06574 0.01584 48 1PZ -0.04123 -0.07917 -0.07498 -0.07506 -0.00419 49 1D 0 -0.01030 -0.01021 -0.01493 -0.01355 -0.00674 50 1D+1 -0.02131 -0.01444 0.00243 -0.01785 0.00644 51 1D-1 -0.01588 -0.00025 0.00449 -0.00826 0.00345 52 1D+2 0.02618 -0.01917 -0.02394 0.01467 0.00068 53 1D-2 0.00966 -0.01598 -0.02020 -0.00435 0.00978 54 19 O 1S 0.27988 0.00290 -0.27862 0.32380 0.14260 55 1PX -0.01272 -0.00890 0.08904 -0.11533 -0.08351 56 1PY 0.00492 -0.03309 -0.03329 -0.02637 -0.00356 57 1PZ -0.02166 -0.01507 -0.04762 0.00219 0.01412 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 1 1 C 1S -0.08102 0.02300 0.14489 0.08116 -0.01922 2 1PX -0.01579 0.14151 0.00224 -0.15283 0.05493 3 1PY 0.25274 0.07591 -0.20194 0.10398 -0.26530 4 1PZ -0.25047 -0.09407 -0.03636 0.27464 0.14064 5 2 C 1S 0.00121 -0.01458 -0.11650 -0.14777 0.06287 6 1PX -0.24595 0.20075 -0.13361 0.00123 0.13953 7 1PY 0.17966 0.15781 0.03237 0.26877 0.03132 8 1PZ 0.04042 0.21671 0.12645 -0.24836 -0.03862 9 3 C 1S -0.14455 0.03848 0.15613 0.07249 -0.02417 10 1PX -0.08717 -0.07218 0.19030 -0.07088 -0.32628 11 1PY 0.15179 -0.24180 0.12803 -0.10719 0.12430 12 1PZ 0.03868 0.07898 -0.00714 -0.14030 0.05214 13 4 C 1S -0.03634 -0.10329 -0.17991 -0.05337 0.01230 14 1PX 0.01649 -0.18618 0.06562 -0.20770 -0.08133 15 1PY -0.11752 0.02598 -0.18730 0.01896 -0.23686 16 1PZ -0.02517 0.15309 -0.04297 -0.07817 -0.08045 17 5 C 1S -0.04724 0.08013 0.19701 -0.00157 0.02574 18 1PX -0.01371 0.17817 -0.24311 0.02535 0.00693 19 1PY -0.29315 -0.01637 0.11528 0.08687 0.05117 20 1PZ -0.04297 0.10261 0.05714 -0.31828 -0.06018 21 6 C 1S -0.01008 -0.06690 -0.14952 -0.06255 -0.01123 22 1PX 0.06776 0.16309 -0.00727 0.01638 -0.09720 23 1PY -0.02699 0.03022 0.05779 -0.32794 0.13628 24 1PZ -0.28446 -0.15453 -0.17360 0.02801 0.26966 25 7 H 1S -0.25954 -0.06971 0.17033 0.09269 0.19112 26 8 H 1S -0.15761 -0.10548 -0.13056 -0.19592 0.04838 27 9 H 1S -0.19784 0.01935 0.22350 -0.01192 0.03186 28 10 H 1S -0.18739 -0.15978 -0.16309 -0.07778 0.21295 29 11 C 1S 0.04699 0.08253 0.02608 0.03017 0.00246 30 1PX 0.16366 -0.00834 0.26601 -0.08245 0.26466 31 1PY 0.03910 0.27438 0.14165 0.23160 0.07273 32 1PZ -0.05937 0.07288 -0.08128 -0.01712 -0.13666 33 12 H 1S 0.00130 0.21348 0.03868 0.16953 -0.02911 34 13 H 1S 0.14137 0.01879 0.19654 -0.03294 0.21402 35 14 C 1S 0.10016 0.01935 -0.06199 0.01612 -0.00075 36 1PX 0.29856 -0.03763 -0.20734 -0.11210 0.35826 37 1PY 0.06035 -0.18362 0.28703 -0.10910 0.01785 38 1PZ -0.08132 0.02463 0.11839 -0.05628 -0.13196 39 15 H 1S 0.22799 -0.08506 -0.01474 -0.09331 0.21631 40 16 H 1S 0.07631 0.10417 -0.26475 0.05853 0.08183 41 17 O 1S -0.14179 0.06421 0.09133 -0.01197 -0.03508 42 1PX 0.12368 -0.23747 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0.00000 1.14201 38 1PZ 0.00000 0.00000 1.01356 39 15 H 1S 0.00000 0.00000 0.00000 0.84069 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84098 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 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 41 42 43 44 45 41 17 O 1S 1.87986 42 1PX 0.00000 1.57592 43 1PY 0.00000 0.00000 1.54742 44 1PZ 0.00000 0.00000 0.00000 1.56971 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.85332 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 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 46 47 48 49 50 46 1PX 0.74006 47 1PY 0.00000 0.81345 48 1PZ 0.00000 0.00000 1.04201 49 1D 0 0.00000 0.00000 0.00000 0.04942 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.09375 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 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 0.02413 52 1D+2 0.00000 0.08251 53 1D-2 0.00000 0.00000 0.11417 54 19 O 1S 0.00000 0.00000 0.00000 1.88294 55 1PX 0.00000 0.00000 0.00000 0.00000 1.34706 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 1.68038 57 1PZ 0.00000 1.74873 Gross orbital populations: 1 1 1 C 1S 1.12563 2 1PX 1.05471 3 1PY 1.05587 4 1PZ 1.03296 5 2 C 1S 1.09976 6 1PX 0.84700 7 1PY 1.02015 8 1PZ 0.87116 9 3 C 1S 1.11204 10 1PX 0.97907 11 1PY 0.97447 12 1PZ 0.98293 13 4 C 1S 1.08865 14 1PX 0.92476 15 1PY 0.94847 16 1PZ 0.94807 17 5 C 1S 1.13462 18 1PX 1.06509 19 1PY 1.11798 20 1PZ 1.10516 21 6 C 1S 1.11020 22 1PX 0.97543 23 1PY 0.95554 24 1PZ 1.02087 25 7 H 1S 0.83076 26 8 H 1S 0.85079 27 9 H 1S 0.81845 28 10 H 1S 0.84567 29 11 C 1S 1.12113 30 1PX 1.11270 31 1PY 1.07474 32 1PZ 1.07556 33 12 H 1S 0.83813 34 13 H 1S 0.83498 35 14 C 1S 1.12109 36 1PX 1.04333 37 1PY 1.14201 38 1PZ 1.01356 39 15 H 1S 0.84069 40 16 H 1S 0.84098 41 17 O 1S 1.87986 42 1PX 1.57592 43 1PY 1.54742 44 1PZ 1.56971 45 18 S 1S 1.85332 46 1PX 0.74006 47 1PY 0.81345 48 1PZ 1.04201 49 1D 0 0.04942 50 1D+1 0.09375 51 1D-1 0.02413 52 1D+2 0.08251 53 1D-2 0.11417 54 19 O 1S 1.88294 55 1PX 1.34706 56 1PY 1.68038 57 1PZ 1.74873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269169 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838074 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048510 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909954 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422855 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062046 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 0.830762 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850792 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818446 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845671 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384127 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838126 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 0.834981 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840688 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840985 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572911 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812812 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 6.659108 Mulliken charges: 1 1 C -0.269169 2 C 0.161926 3 C -0.048510 4 C 0.090046 5 C -0.422855 6 C -0.062046 7 H 0.169238 8 H 0.149208 9 H 0.181554 10 H 0.154329 11 C -0.384127 12 H 0.161874 13 H 0.165019 14 C -0.319984 15 H 0.159312 16 H 0.159015 17 O -0.572911 18 S 1.187188 19 O -0.659108 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099931 2 C 0.311134 3 C -0.048510 4 C 0.090046 5 C -0.241301 6 C 0.092283 11 C -0.057234 14 C -0.001656 17 O -0.572911 18 S 1.187188 19 O -0.659108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6798 Y= 1.0856 Z= 0.5271 Tot= 3.8727 N-N= 3.511734731808D+02 E-N=-6.303171880109D+02 KE=-3.450137012323D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174525 -0.998867 2 O -1.114170 -0.984179 3 O -1.041109 -0.954159 4 O -1.010753 -0.992521 5 O -0.992462 -0.951952 6 O -0.904434 -0.877251 7 O -0.867468 -0.847379 8 O -0.801890 -0.734899 9 O -0.784104 -0.743128 10 O -0.712938 -0.711400 11 O -0.646226 -0.616853 12 O -0.640343 -0.558882 13 O -0.613168 -0.600640 14 O -0.600919 -0.537826 15 O -0.560756 -0.515341 16 O -0.549541 -0.450932 17 O -0.531068 -0.498981 18 O -0.525146 -0.499893 19 O -0.509946 -0.482192 20 O -0.484439 -0.402324 21 O -0.478046 -0.417298 22 O -0.474192 -0.393838 23 O -0.455946 -0.424800 24 O -0.436663 -0.417010 25 O -0.410877 -0.335314 26 O -0.400346 -0.293958 27 O -0.386195 -0.371320 28 O -0.366421 -0.359736 29 O -0.324178 -0.277814 30 V -0.011855 -0.278362 31 V -0.003018 -0.160073 32 V 0.013911 -0.209972 33 V 0.030768 -0.193807 34 V 0.046092 -0.141015 35 V 0.055480 -0.241734 36 V 0.111753 -0.212612 37 V 0.114669 -0.157880 38 V 0.126394 -0.216734 39 V 0.131041 -0.219388 40 V 0.135314 -0.214506 41 V 0.146369 -0.230086 42 V 0.184427 -0.243679 43 V 0.188305 -0.242813 44 V 0.194497 -0.178809 45 V 0.198028 -0.201192 46 V 0.202577 -0.146674 47 V 0.204927 -0.167546 48 V 0.205648 -0.227099 49 V 0.208905 -0.166622 50 V 0.211214 -0.218863 51 V 0.213725 -0.220983 52 V 0.215730 -0.260661 53 V 0.217627 -0.247156 54 V 0.226177 -0.246901 55 V 0.226774 -0.129017 56 V 0.231197 -0.117463 57 V 0.265778 -0.035471 Total kinetic energy from orbitals=-3.450137012323D+01 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 -0.000026922 0.000023793 -0.000041364 2 6 -0.000001620 0.000035167 -0.000050485 3 6 0.000119255 -0.000035187 -0.000029250 4 6 0.000028407 0.000006842 -0.000028670 5 6 -0.000000051 0.000018000 -0.000030585 6 6 0.000004164 0.000005623 -0.000029027 7 1 -0.000004036 0.000005155 -0.000006568 8 1 -0.000003419 0.000006246 -0.000004394 9 1 0.000002649 -0.000000277 -0.000003810 10 1 0.000000575 0.000000686 -0.000002613 11 6 0.000016509 -0.000010220 -0.000039890 12 1 0.000003655 -0.000001719 -0.000006480 13 1 -0.000006858 -0.000003409 0.000000208 14 6 -0.000064447 -0.000020925 0.000143927 15 1 -0.000021184 -0.000017982 0.000017713 16 1 -0.000007242 0.000004091 0.000017277 17 8 0.000016087 0.000100348 -0.000048009 18 16 -0.000240066 -0.000029406 0.000089100 19 8 0.000184542 -0.000086827 0.000052921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240066 RMS 0.000056106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150958 RMS 0.000050076 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28035 0.28971 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33168 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58792 Eigenvalues --- 0.93169 RFO step: Lambda=-1.08248055D-05 EMin= 8.47245769D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00592826 RMS(Int)= 0.00001377 Iteration 2 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R2 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R3 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R4 2.89158 -0.00003 0.00000 -0.00045 -0.00046 2.89112 R5 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R6 2.73383 0.00002 0.00000 0.00012 0.00012 2.73395 R7 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R8 2.51909 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R9 2.84732 0.00006 0.00000 0.00035 0.00035 2.84767 R10 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R11 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R12 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R13 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R14 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R15 2.04059 -0.00001 0.00000 -0.00001 -0.00001 2.04057 R16 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R17 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R18 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R19 3.20779 -0.00004 0.00000 -0.00014 -0.00014 3.20765 R20 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75190 A1 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A2 2.07889 -0.00001 0.00000 0.00002 0.00002 2.07891 A3 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A4 1.89577 -0.00005 0.00000 -0.00107 -0.00107 1.89470 A5 2.00570 0.00001 0.00000 0.00018 0.00018 2.00589 A6 1.90069 -0.00007 0.00000 0.00016 0.00016 1.90085 A7 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99723 A8 1.85085 0.00012 0.00000 0.00087 0.00086 1.85172 A9 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A10 1.95482 0.00002 0.00000 -0.00035 -0.00036 1.95446 A11 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A12 2.19248 0.00002 0.00000 0.00029 0.00029 2.19277 A13 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A14 2.17961 -0.00004 0.00000 -0.00021 -0.00021 2.17940 A15 2.13791 0.00007 0.00000 0.00023 0.00023 2.13814 A16 1.93859 -0.00002 0.00000 0.00028 0.00028 1.93887 A17 1.98341 0.00001 0.00000 0.00005 0.00005 1.98346 A18 1.79779 0.00010 0.00000 0.00125 0.00124 1.79904 A19 1.97842 0.00000 0.00000 0.00013 0.00013 1.97855 A20 1.82430 -0.00010 0.00000 -0.00166 -0.00166 1.82265 A21 1.92573 0.00000 0.00000 -0.00011 -0.00011 1.92562 A22 2.02688 0.00001 0.00000 -0.00010 -0.00010 2.02678 A23 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A24 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06991 A25 2.15859 0.00001 0.00000 0.00005 0.00005 2.15864 A26 2.15451 -0.00001 0.00000 -0.00005 -0.00005 2.15446 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A28 2.15708 -0.00001 0.00000 -0.00003 -0.00003 2.15705 A29 2.15401 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A30 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A31 2.04201 -0.00004 0.00000 0.00016 0.00014 2.04215 A32 1.68883 0.00004 0.00000 -0.00031 -0.00033 1.68851 A33 1.86226 -0.00009 0.00000 -0.00075 -0.00075 1.86152 A34 1.94748 -0.00002 0.00000 -0.00113 -0.00112 1.94636 D1 0.91233 0.00002 0.00000 -0.00119 -0.00119 0.91115 D2 -3.10827 -0.00003 0.00000 -0.00213 -0.00213 -3.11039 D3 -1.09595 -0.00006 0.00000 -0.00172 -0.00172 -1.09767 D4 -2.26022 0.00004 0.00000 0.00112 0.00111 -2.25910 D5 0.00237 -0.00001 0.00000 0.00017 0.00017 0.00254 D6 2.01468 -0.00004 0.00000 0.00058 0.00058 2.01527 D7 -0.00337 0.00002 0.00000 0.00413 0.00413 0.00076 D8 3.09972 0.00001 0.00000 0.00157 0.00157 3.10128 D9 -3.11163 0.00000 0.00000 0.00165 0.00165 -3.10998 D10 -0.00855 -0.00001 0.00000 -0.00091 -0.00091 -0.00946 D11 -0.93132 -0.00006 0.00000 -0.00549 -0.00549 -0.93681 D12 2.20986 -0.00007 0.00000 -0.00767 -0.00767 2.20220 D13 3.08466 -0.00002 0.00000 -0.00471 -0.00472 3.07995 D14 -0.05734 -0.00003 0.00000 -0.00689 -0.00689 -0.06423 D15 1.10915 -0.00010 0.00000 -0.00537 -0.00538 1.10377 D16 -2.03285 -0.00010 0.00000 -0.00755 -0.00756 -2.04040 D17 0.93874 -0.00003 0.00000 -0.00600 -0.00600 0.93274 D18 -1.09843 0.00000 0.00000 -0.00528 -0.00528 -1.10371 D19 3.07831 -0.00005 0.00000 -0.00562 -0.00562 3.07270 D20 0.08716 0.00007 0.00000 0.00785 0.00785 0.09501 D21 -3.04443 0.00005 0.00000 0.00532 0.00532 -3.03912 D22 -3.05401 0.00008 0.00000 0.01011 0.01011 -3.04390 D23 0.09758 0.00006 0.00000 0.00758 0.00758 0.10516 D24 -3.13742 0.00002 0.00000 0.00168 0.00168 -3.13574 D25 0.00512 -0.00001 0.00000 0.00088 0.00088 0.00599 D26 0.00371 0.00001 0.00000 -0.00081 -0.00081 0.00290 D27 -3.13694 -0.00001 0.00000 -0.00161 -0.00161 -3.13855 D28 0.80414 -0.00003 0.00000 -0.00500 -0.00500 0.79914 D29 3.05964 -0.00004 0.00000 -0.00453 -0.00452 3.05511 D30 -1.14013 0.00004 0.00000 -0.00385 -0.00384 -1.14397 D31 -2.34718 -0.00002 0.00000 -0.00254 -0.00254 -2.34972 D32 -0.09168 -0.00002 0.00000 -0.00207 -0.00207 -0.09375 D33 1.99174 0.00005 0.00000 -0.00139 -0.00139 1.99035 D34 -3.13503 0.00001 0.00000 0.00127 0.00127 -3.13376 D35 -0.00163 0.00001 0.00000 0.00143 0.00143 -0.00020 D36 0.01751 -0.00001 0.00000 -0.00150 -0.00150 0.01601 D37 -3.13228 -0.00001 0.00000 -0.00134 -0.00134 -3.13362 D38 -0.88480 -0.00003 0.00000 -0.00166 -0.00165 -0.88645 D39 2.29262 -0.00002 0.00000 0.00072 0.00073 2.29334 D40 3.14025 -0.00003 0.00000 -0.00209 -0.00209 3.13816 D41 0.03448 -0.00002 0.00000 0.00029 0.00029 0.03477 D42 1.04248 0.00003 0.00000 -0.00094 -0.00095 1.04153 D43 -2.06329 0.00004 0.00000 0.00144 0.00144 -2.06186 D44 1.03056 -0.00009 0.00000 -0.00505 -0.00506 1.02550 D45 3.03735 -0.00013 0.00000 -0.00659 -0.00660 3.03075 D46 -0.99701 -0.00007 0.00000 -0.00523 -0.00523 -1.00223 D47 1.00978 -0.00010 0.00000 -0.00677 -0.00677 1.00301 D48 -3.12967 -0.00002 0.00000 -0.00433 -0.00433 -3.13400 D49 -1.12288 -0.00005 0.00000 -0.00587 -0.00587 -1.12875 D50 0.05165 0.00006 0.00000 0.00782 0.00782 0.05947 D51 -1.88538 0.00015 0.00000 0.00911 0.00911 -1.87627 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023019 0.001800 NO RMS Displacement 0.005926 0.001200 NO Predicted change in Energy=-5.418463D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187101 -0.170519 -0.004698 2 6 0 0.383196 -0.086754 -1.397828 3 6 0 1.476486 0.983356 -1.412889 4 6 0 0.988110 2.284504 -0.889069 5 6 0 -0.417056 2.202092 -0.350991 6 6 0 -0.590252 0.999395 0.517686 7 1 0 -0.265148 -1.135439 0.473964 8 1 0 0.686070 -1.057649 -1.837665 9 1 0 -0.766136 3.137660 0.121462 10 1 0 -1.055551 1.123419 1.488642 11 6 0 1.691009 3.420510 -0.889999 12 1 0 1.319102 4.355148 -0.497371 13 1 0 2.696557 3.498392 -1.278355 14 6 0 2.711272 0.736244 -1.849831 15 1 0 3.500138 1.476052 -1.864317 16 1 0 3.027934 -0.226492 -2.227178 17 8 0 -0.647614 0.380260 -2.299160 18 16 0 -1.438289 1.823806 -1.884154 19 8 0 -2.798987 1.575616 -1.428573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507670 0.000000 3 C 2.466162 1.529917 0.000000 4 C 2.861883 2.499525 1.485222 0.000000 5 C 2.408751 2.641039 2.489667 1.506921 0.000000 6 C 1.343173 2.407596 2.828212 2.474206 1.493679 7 H 1.079944 2.241360 3.329083 3.889026 3.441328 8 H 2.215671 1.108073 2.229550 3.487270 3.748733 9 H 3.360840 3.745137 3.467651 2.196913 1.104697 10 H 2.158366 3.444738 3.853532 3.343378 2.226086 11 C 4.148078 3.777456 2.501830 1.335881 2.493794 12 H 4.795106 4.627877 3.497417 2.133202 2.769715 13 H 4.837209 4.268394 2.798585 2.131632 3.497854 14 C 3.553492 2.510294 1.332922 2.507880 3.765856 15 H 4.445798 3.517856 2.131128 2.813359 4.261655 16 H 3.908836 2.775245 2.129270 3.500931 4.613681 17 O 2.404160 1.446744 2.379285 2.879252 2.677236 18 S 3.012501 2.684132 3.069912 2.662677 1.880587 19 O 3.449399 3.590363 4.316327 3.890461 2.688354 6 7 8 9 10 6 C 0.000000 7 H 2.159889 0.000000 8 H 3.377589 2.500899 0.000000 9 H 2.181767 4.316783 4.852597 0.000000 10 H 1.083808 2.599375 4.342191 2.451551 0.000000 11 C 3.612136 5.142336 4.686351 2.672193 4.298622 12 H 3.992124 5.796541 5.612084 2.492679 4.475187 13 H 4.502650 5.771889 5.011226 3.752313 5.232120 14 C 4.071173 4.214534 2.705484 4.663171 5.048194 15 H 4.757356 5.144397 3.786731 4.990526 5.667538 16 H 4.704078 4.355082 2.515326 5.588255 5.683698 17 O 2.884656 3.183368 2.014763 3.671064 3.881512 18 S 2.677248 3.961579 3.580202 2.490080 3.465946 19 O 2.999744 4.170108 4.387147 2.995843 3.428439 11 12 13 14 15 11 C 0.000000 12 H 1.079824 0.000000 13 H 1.080746 1.800375 0.000000 14 C 3.027788 4.106550 2.820685 0.000000 15 H 2.828986 3.861949 2.253653 1.081590 0.000000 16 H 4.108046 5.186884 3.858087 1.081446 1.803692 17 O 4.086320 4.786873 4.684898 3.407453 4.312041 18 S 3.651071 3.991750 4.502020 4.289852 4.950696 19 O 4.884031 5.054859 5.824142 5.589719 6.314963 16 17 18 19 16 H 0.000000 17 O 3.725987 0.000000 18 S 4.926311 1.697417 0.000000 19 O 6.151290 2.610595 1.456245 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173940 -1.345370 1.354190 2 6 0 0.399211 -1.459300 -0.035625 3 6 0 1.523427 -0.432339 -0.184404 4 6 0 1.073188 0.939308 0.164528 5 6 0 -0.334039 0.968089 0.702762 6 6 0 -0.542840 -0.106456 1.719046 7 1 0 -0.280478 -2.237507 1.953372 8 1 0 0.673678 -2.487354 -0.344814 9 1 0 -0.655742 1.966694 1.048668 10 1 0 -1.004748 0.155709 2.663794 11 6 0 1.809108 2.044743 0.019572 12 1 0 1.464597 3.032752 0.286347 13 1 0 2.816687 2.042458 -0.371315 14 6 0 2.750636 -0.769689 -0.580431 15 1 0 3.560870 -0.061198 -0.687186 16 1 0 3.039094 -1.781965 -0.828652 17 8 0 -0.617040 -1.083211 -0.994197 18 16 0 -1.365222 0.424259 -0.772878 19 8 0 -2.732824 0.276755 -0.294802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619933 0.9798735 0.8647287 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 351.2048942997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_irc_prods_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000747 -0.000006 -0.000014 Ang= -0.09 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) = -0.340830714502E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9990 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 0.000156659 0.000045257 0.000129161 2 6 -0.000149624 -0.000106994 -0.000100547 3 6 -0.000007789 0.000040641 -0.000109933 4 6 -0.000015203 0.000026459 0.000234075 5 6 0.000125963 0.000120565 -0.000092968 6 6 -0.000142389 -0.000108057 -0.000027465 7 1 -0.000024559 0.000000472 -0.000006649 8 1 -0.000030599 -0.000001720 -0.000017938 9 1 0.000044138 0.000005788 0.000004280 10 1 0.000021503 -0.000002564 0.000011661 11 6 -0.000040501 0.000013172 -0.000061955 12 1 -0.000000241 0.000000065 -0.000013238 13 1 -0.000009165 0.000000275 -0.000021666 14 6 0.000077383 -0.000041572 0.000110183 15 1 -0.000002235 -0.000001977 -0.000001921 16 1 -0.000001675 0.000005328 -0.000015091 17 8 0.000080583 0.000113021 -0.000025673 18 16 -0.000058186 -0.000092177 -0.000024385 19 8 -0.000024063 -0.000015984 0.000030067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234075 RMS 0.000071776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088157 RMS 0.000028961 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.46D-06 DEPred=-5.42D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 5.0454D-01 9.8138D-02 Trust test= 1.38D+00 RLast= 3.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00407 0.01176 0.01320 0.01450 0.01778 Eigenvalues --- 0.01971 0.02089 0.02937 0.02944 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10619 0.11728 0.12416 Eigenvalues --- 0.14078 0.15974 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.18167 0.20773 0.21705 Eigenvalues --- 0.24998 0.25032 0.28138 0.29056 0.30023 Eigenvalues --- 0.31333 0.32310 0.32805 0.33168 0.34251 Eigenvalues --- 0.35538 0.35801 0.35820 0.35903 0.36000 Eigenvalues --- 0.36015 0.37184 0.51683 0.58137 0.59134 Eigenvalues --- 0.93459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.53611327D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60564 -0.60564 Iteration 1 RMS(Cart)= 0.00695588 RMS(Int)= 0.00001494 Iteration 2 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R2 2.53823 -0.00002 0.00004 0.00001 0.00005 2.53828 R3 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R4 2.89112 0.00008 -0.00028 0.00030 0.00003 2.89115 R5 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R6 2.73395 -0.00002 0.00008 0.00001 0.00008 2.73403 R7 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R8 2.51886 0.00004 -0.00014 0.00018 0.00003 2.51889 R9 2.84767 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R10 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R11 2.82265 0.00008 -0.00003 0.00049 0.00046 2.82311 R12 2.08758 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R13 3.55379 0.00005 -0.00027 0.00017 -0.00010 3.55370 R14 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R15 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04054 R16 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R17 2.04391 0.00000 -0.00005 0.00000 -0.00004 2.04387 R18 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R19 3.20765 -0.00004 -0.00008 -0.00022 -0.00030 3.20735 R20 2.75190 0.00003 -0.00009 0.00009 0.00000 2.75191 A1 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A2 2.07891 0.00000 0.00001 0.00004 0.00006 2.07897 A3 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19461 A4 1.89470 -0.00006 -0.00065 -0.00126 -0.00191 1.89278 A5 2.00589 0.00001 0.00011 0.00021 0.00032 2.00621 A6 1.90085 0.00002 0.00010 0.00106 0.00115 1.90201 A7 1.99723 0.00002 -0.00006 0.00037 0.00031 1.99755 A8 1.85172 0.00001 0.00052 -0.00003 0.00049 1.85221 A9 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80306 A10 1.95446 0.00000 -0.00022 -0.00025 -0.00049 1.95397 A11 2.13595 0.00000 0.00004 0.00017 0.00022 2.13617 A12 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A13 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A14 2.17940 0.00000 -0.00013 -0.00005 -0.00017 2.17923 A15 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A16 1.93887 0.00000 0.00017 0.00038 0.00055 1.93942 A17 1.98346 -0.00003 0.00003 -0.00046 -0.00043 1.98303 A18 1.79904 0.00004 0.00075 0.00040 0.00115 1.80019 A19 1.97855 0.00001 0.00008 0.00026 0.00033 1.97889 A20 1.82265 -0.00005 -0.00100 -0.00085 -0.00185 1.82079 A21 1.92562 0.00002 -0.00007 0.00025 0.00018 1.92580 A22 2.02678 0.00000 -0.00006 0.00002 -0.00005 2.02673 A23 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A24 2.06991 0.00001 0.00000 0.00008 0.00008 2.07000 A25 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A26 2.15446 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A27 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A28 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A29 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A30 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A31 2.04215 0.00001 0.00009 0.00044 0.00051 2.04266 A32 1.68851 0.00002 -0.00020 -0.00029 -0.00050 1.68800 A33 1.86152 0.00000 -0.00045 0.00009 -0.00036 1.86116 A34 1.94636 0.00001 -0.00068 0.00018 -0.00050 1.94586 D1 0.91115 0.00003 -0.00072 0.00197 0.00125 0.91240 D2 -3.11039 0.00002 -0.00129 0.00155 0.00026 -3.11013 D3 -1.09767 0.00004 -0.00104 0.00212 0.00108 -1.09659 D4 -2.25910 0.00000 0.00067 0.00019 0.00086 -2.25824 D5 0.00254 -0.00002 0.00010 -0.00024 -0.00013 0.00241 D6 2.01527 0.00000 0.00035 0.00033 0.00069 2.01595 D7 0.00076 -0.00005 0.00250 -0.00163 0.00087 0.00163 D8 3.10128 -0.00002 0.00095 0.00011 0.00105 3.10234 D9 -3.10998 0.00000 0.00100 0.00029 0.00129 -3.10869 D10 -0.00946 0.00002 -0.00055 0.00203 0.00148 -0.00799 D11 -0.93681 -0.00004 -0.00332 -0.00260 -0.00592 -0.94273 D12 2.20220 -0.00005 -0.00464 -0.00510 -0.00974 2.19246 D13 3.07995 -0.00002 -0.00286 -0.00210 -0.00495 3.07499 D14 -0.06423 -0.00003 -0.00418 -0.00459 -0.00877 -0.07300 D15 1.10377 -0.00003 -0.00326 -0.00201 -0.00527 1.09851 D16 -2.04040 -0.00004 -0.00458 -0.00450 -0.00908 -2.04948 D17 0.93274 -0.00005 -0.00363 -0.00290 -0.00653 0.92621 D18 -1.10371 0.00000 -0.00320 -0.00193 -0.00513 -1.10884 D19 3.07270 -0.00003 -0.00340 -0.00224 -0.00564 3.06706 D20 0.09501 0.00002 0.00475 0.00275 0.00750 0.10251 D21 -3.03912 0.00006 0.00322 0.00663 0.00986 -3.02926 D22 -3.04390 0.00003 0.00612 0.00534 0.01146 -3.03243 D23 0.10516 0.00007 0.00459 0.00923 0.01382 0.11898 D24 -3.13574 0.00000 0.00102 0.00124 0.00226 -3.13348 D25 0.00599 0.00002 0.00053 0.00224 0.00277 0.00876 D26 0.00290 -0.00001 -0.00049 -0.00161 -0.00209 0.00081 D27 -3.13855 0.00001 -0.00097 -0.00061 -0.00159 -3.14014 D28 0.79914 0.00000 -0.00303 -0.00202 -0.00504 0.79410 D29 3.05511 0.00000 -0.00274 -0.00172 -0.00446 3.05065 D30 -1.14397 0.00003 -0.00233 -0.00141 -0.00373 -1.14770 D31 -2.34972 -0.00004 -0.00154 -0.00580 -0.00733 -2.35705 D32 -0.09375 -0.00004 -0.00125 -0.00550 -0.00675 -0.10050 D33 1.99035 -0.00001 -0.00084 -0.00518 -0.00602 1.98433 D34 -3.13376 -0.00003 0.00077 -0.00266 -0.00189 -3.13565 D35 -0.00020 0.00000 0.00086 -0.00106 -0.00020 -0.00040 D36 0.01601 0.00001 -0.00091 0.00159 0.00069 0.01670 D37 -3.13362 0.00004 -0.00081 0.00318 0.00238 -3.13124 D38 -0.88645 -0.00001 -0.00100 0.00138 0.00038 -0.88608 D39 2.29334 -0.00003 0.00044 -0.00023 0.00021 2.29355 D40 3.13816 0.00001 -0.00126 0.00146 0.00020 3.13836 D41 0.03477 -0.00001 0.00018 -0.00015 0.00003 0.03480 D42 1.04153 0.00002 -0.00057 0.00157 0.00100 1.04253 D43 -2.06186 -0.00001 0.00087 -0.00004 0.00083 -2.06103 D44 1.02550 -0.00003 -0.00306 -0.00175 -0.00482 1.02069 D45 3.03075 -0.00001 -0.00399 -0.00164 -0.00564 3.02511 D46 -1.00223 -0.00003 -0.00317 -0.00201 -0.00517 -1.00741 D47 1.00301 -0.00001 -0.00410 -0.00190 -0.00600 0.99701 D48 -3.13400 -0.00003 -0.00262 -0.00194 -0.00456 -3.13856 D49 -1.12875 -0.00001 -0.00355 -0.00183 -0.00539 -1.13414 D50 0.05947 0.00006 0.00473 0.00295 0.00768 0.06715 D51 -1.87627 0.00005 0.00552 0.00293 0.00845 -1.86782 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028722 0.001800 NO RMS Displacement 0.006954 0.001200 NO Predicted change in Energy=-3.285515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187525 -0.171487 -0.009207 2 6 0 0.381418 -0.084377 -1.402864 3 6 0 1.476871 0.983602 -1.412720 4 6 0 0.988111 2.285261 -0.890249 5 6 0 -0.415746 2.202431 -0.348989 6 6 0 -0.588569 0.997457 0.517023 7 1 0 -0.266674 -1.137709 0.466621 8 1 0 0.682404 -1.054230 -1.846273 9 1 0 -0.762731 3.137316 0.126303 10 1 0 -1.051801 1.119359 1.489235 11 6 0 1.688927 3.422504 -0.897232 12 1 0 1.316452 4.357949 -0.507112 13 1 0 2.692736 3.500994 -1.289924 14 6 0 2.714280 0.733398 -1.840441 15 1 0 3.505017 1.471264 -1.849118 16 1 0 3.031268 -0.230018 -2.215753 17 8 0 -0.648308 0.387946 -2.302735 18 16 0 -1.442500 1.826847 -1.879062 19 8 0 -2.799890 1.571094 -1.417828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507834 0.000000 3 C 2.464608 1.529932 0.000000 4 C 2.862510 2.499206 1.485321 0.000000 5 C 2.408947 2.641138 2.489793 1.506863 0.000000 6 C 1.343199 2.407738 2.826684 2.474828 1.493924 7 H 1.079936 2.241540 3.327436 3.890026 3.441508 8 H 2.216038 1.108071 2.229777 3.487067 3.748818 9 H 3.361161 3.745228 3.467405 2.196548 1.104677 10 H 2.158376 3.444899 3.851488 3.344027 2.226361 11 C 4.150473 3.776699 2.501787 1.335857 2.493751 12 H 4.798505 4.627194 3.497439 2.133223 2.769796 13 H 4.839758 4.267298 2.798334 2.131548 3.497754 14 C 3.548620 2.510473 1.332939 2.508147 3.765574 15 H 4.440582 3.517959 2.131111 2.813688 4.261147 16 H 3.902935 2.775556 2.129292 3.501154 4.613407 17 O 2.405319 1.446787 2.379773 2.876245 2.676484 18 S 3.010757 2.684440 3.074291 2.663787 1.880535 19 O 3.441694 3.586297 4.316927 3.890671 2.687964 6 7 8 9 10 6 C 0.000000 7 H 2.159882 0.000000 8 H 3.377863 2.501438 0.000000 9 H 2.182199 4.317143 4.852683 0.000000 10 H 1.083809 2.599330 4.342530 2.452203 0.000000 11 C 3.614963 5.145873 4.685608 2.672000 4.302475 12 H 3.996357 5.801440 5.611333 2.492823 4.481350 13 H 4.505521 5.775909 5.010093 3.752095 5.236170 14 C 4.066469 4.208285 2.706320 4.662243 5.041733 15 H 4.751901 5.137610 3.787516 4.989158 5.659773 16 H 4.698721 4.346890 2.516546 5.587361 5.676197 17 O 2.885500 3.184745 2.014702 3.670471 3.882887 18 S 2.675501 3.958962 3.580070 2.490162 3.463901 19 O 2.993768 4.160042 4.382039 2.997900 3.422119 11 12 13 14 15 11 C 0.000000 12 H 1.079810 0.000000 13 H 1.080741 1.800368 0.000000 14 C 3.028577 4.107196 2.821900 0.000000 15 H 2.830478 3.863127 2.256613 1.081567 0.000000 16 H 4.108685 5.187436 3.859043 1.081440 1.803668 17 O 4.080031 4.779694 4.677546 3.411752 4.316185 18 S 3.649103 3.987549 4.500004 4.298365 4.960369 19 O 4.883464 5.053735 5.823213 5.593425 6.320430 16 17 18 19 16 H 0.000000 17 O 3.732121 0.000000 18 S 4.935449 1.697256 0.000000 19 O 6.154925 2.610021 1.456246 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173867 -1.351702 1.345000 2 6 0 0.399564 -1.457981 -0.045484 3 6 0 1.525102 -0.431120 -0.184812 4 6 0 1.072901 0.939498 0.166045 5 6 0 -0.333614 0.965480 0.706115 6 6 0 -0.542187 -0.114669 1.716850 7 1 0 -0.281357 -2.247209 1.938948 8 1 0 0.673423 -2.484297 -0.360917 9 1 0 -0.654504 1.962458 1.057363 10 1 0 -1.003303 0.142462 2.663368 11 6 0 1.805939 2.046508 0.018739 12 1 0 1.459722 3.033964 0.285299 13 1 0 2.812208 2.046312 -0.375496 14 6 0 2.755540 -0.768241 -0.570947 15 1 0 3.567052 -0.059973 -0.668884 16 1 0 3.045470 -1.779992 -0.819565 17 8 0 -0.614801 -1.074733 -1.003281 18 16 0 -1.368230 0.428038 -0.769398 19 8 0 -2.733111 0.271110 -0.286566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647774 0.9797891 0.8640407 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 351.2229463600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_irc_prods_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001821 -0.000014 -0.000431 Ang= -0.21 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) = -0.340868924908E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9990 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 0.000026474 0.000051438 0.000019000 2 6 -0.000106099 -0.000067807 -0.000072141 3 6 0.000048668 0.000020004 0.000009013 4 6 -0.000073137 -0.000021814 0.000050924 5 6 0.000080315 0.000008109 0.000040008 6 6 -0.000022318 -0.000047029 -0.000018065 7 1 0.000011182 0.000002863 0.000000570 8 1 -0.000032656 0.000015351 -0.000003761 9 1 0.000027218 -0.000014756 0.000029563 10 1 0.000007680 0.000004026 -0.000006712 11 6 -0.000052858 0.000048811 -0.000132362 12 1 0.000019102 -0.000009745 0.000032542 13 1 0.000013887 -0.000007773 0.000019504 14 6 -0.000011763 0.000008999 0.000039269 15 1 0.000002420 0.000001872 0.000008776 16 1 -0.000007131 0.000009926 -0.000015144 17 8 0.000093055 0.000063891 0.000084880 18 16 0.000073519 -0.000108687 -0.000097623 19 8 -0.000097560 0.000042322 0.000011757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132362 RMS 0.000048812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099839 RMS 0.000025214 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.82D-06 DEPred=-3.29D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 5.0454D-01 1.1481D-01 Trust test= 1.16D+00 RLast= 3.83D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00297 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02095 0.02938 0.02970 0.03000 Eigenvalues --- 0.03056 0.04936 0.05117 0.05434 0.07323 Eigenvalues --- 0.08083 0.08218 0.10615 0.11807 0.12528 Eigenvalues --- 0.14165 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18124 0.20765 0.21828 Eigenvalues --- 0.25001 0.25068 0.28112 0.29079 0.30086 Eigenvalues --- 0.31340 0.32309 0.32811 0.33168 0.34401 Eigenvalues --- 0.35540 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37382 0.51666 0.58148 0.59137 Eigenvalues --- 0.93682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.93686049D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19635 -0.20035 0.00399 Iteration 1 RMS(Cart)= 0.00274132 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R2 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R3 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R4 2.89115 0.00003 0.00001 0.00013 0.00013 2.89129 R5 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R6 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R7 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R8 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R9 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R10 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R11 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R12 2.08754 -0.00001 -0.00001 -0.00003 -0.00004 2.08750 R13 3.55370 0.00006 -0.00002 0.00015 0.00013 3.55383 R14 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R15 2.04054 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R16 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R17 2.04387 0.00000 -0.00001 0.00000 -0.00001 2.04386 R18 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R19 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 R20 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 A1 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A2 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A3 2.19461 0.00000 -0.00001 0.00004 0.00003 2.19464 A4 1.89278 -0.00002 -0.00037 -0.00044 -0.00082 1.89197 A5 2.00621 0.00000 0.00006 0.00009 0.00015 2.00637 A6 1.90201 0.00003 0.00023 0.00014 0.00037 1.90237 A7 1.99755 0.00002 0.00006 0.00027 0.00033 1.99788 A8 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A9 1.80306 -0.00001 -0.00002 -0.00011 -0.00013 1.80293 A10 1.95397 -0.00001 -0.00009 -0.00006 -0.00016 1.95380 A11 2.13617 0.00004 0.00004 0.00015 0.00020 2.13637 A12 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A13 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A14 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A15 2.13818 0.00001 0.00001 0.00008 0.00009 2.13828 A16 1.93942 0.00002 0.00011 0.00035 0.00046 1.93989 A17 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A18 1.80019 -0.00004 0.00022 -0.00064 -0.00042 1.79978 A19 1.97889 0.00000 0.00006 -0.00011 -0.00005 1.97884 A20 1.82079 0.00001 -0.00036 0.00008 -0.00027 1.82052 A21 1.92580 0.00002 0.00004 0.00033 0.00036 1.92617 A22 2.02673 -0.00001 -0.00001 0.00010 0.00009 2.02682 A23 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A24 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A25 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A26 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A27 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A28 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A29 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A30 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A31 2.04266 0.00004 0.00010 0.00032 0.00042 2.04308 A32 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A33 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A34 1.94586 0.00004 -0.00009 0.00061 0.00051 1.94638 D1 0.91240 0.00000 0.00025 0.00007 0.00032 0.91272 D2 -3.11013 0.00001 0.00006 0.00013 0.00018 -3.10995 D3 -1.09659 0.00003 0.00022 0.00014 0.00036 -1.09623 D4 -2.25824 -0.00001 0.00016 0.00058 0.00074 -2.25750 D5 0.00241 0.00001 -0.00003 0.00064 0.00061 0.00302 D6 2.01595 0.00002 0.00013 0.00065 0.00079 2.01674 D7 0.00163 -0.00001 0.00015 0.00030 0.00046 0.00209 D8 3.10234 -0.00001 0.00020 0.00035 0.00056 3.10289 D9 -3.10869 -0.00001 0.00025 -0.00025 0.00000 -3.10869 D10 -0.00799 0.00000 0.00029 -0.00019 0.00010 -0.00789 D11 -0.94273 -0.00001 -0.00114 -0.00161 -0.00275 -0.94548 D12 2.19246 0.00000 -0.00188 -0.00149 -0.00337 2.18909 D13 3.07499 -0.00001 -0.00095 -0.00157 -0.00252 3.07247 D14 -0.07300 -0.00001 -0.00169 -0.00145 -0.00314 -0.07614 D15 1.09851 0.00000 -0.00101 -0.00162 -0.00264 1.09587 D16 -2.04948 0.00001 -0.00175 -0.00151 -0.00326 -2.05274 D17 0.92621 -0.00003 -0.00126 -0.00051 -0.00177 0.92445 D18 -1.10884 0.00000 -0.00099 -0.00010 -0.00108 -1.10992 D19 3.06706 -0.00001 -0.00108 -0.00039 -0.00148 3.06558 D20 0.10251 0.00002 0.00144 0.00232 0.00376 0.10627 D21 -3.02926 0.00003 0.00191 0.00291 0.00483 -3.02443 D22 -3.03243 0.00002 0.00221 0.00220 0.00441 -3.02803 D23 0.11898 0.00002 0.00268 0.00279 0.00547 0.12446 D24 -3.13348 0.00000 0.00044 0.00027 0.00071 -3.13277 D25 0.00876 0.00001 0.00054 0.00045 0.00099 0.00975 D26 0.00081 0.00001 -0.00041 0.00041 0.00000 0.00081 D27 -3.14014 0.00002 -0.00030 0.00058 0.00028 -3.13986 D28 0.79410 -0.00002 -0.00097 -0.00181 -0.00278 0.79132 D29 3.05065 -0.00002 -0.00086 -0.00169 -0.00255 3.04810 D30 -1.14770 -0.00002 -0.00072 -0.00173 -0.00244 -1.15014 D31 -2.35705 -0.00002 -0.00143 -0.00239 -0.00382 -2.36087 D32 -0.10050 -0.00002 -0.00132 -0.00227 -0.00359 -0.10409 D33 1.98433 -0.00002 -0.00118 -0.00231 -0.00348 1.98085 D34 -3.13565 0.00003 -0.00038 0.00099 0.00061 -3.13504 D35 -0.00040 -0.00002 -0.00005 -0.00122 -0.00126 -0.00167 D36 0.01670 0.00004 0.00014 0.00164 0.00178 0.01848 D37 -3.13124 -0.00002 0.00047 -0.00057 -0.00009 -3.13134 D38 -0.88608 0.00001 0.00008 0.00028 0.00036 -0.88572 D39 2.29355 0.00000 0.00004 0.00023 0.00026 2.29382 D40 3.13836 0.00001 0.00005 0.00012 0.00017 3.13853 D41 0.03480 0.00001 0.00001 0.00007 0.00008 0.03488 D42 1.04253 -0.00002 0.00020 -0.00027 -0.00007 1.04246 D43 -2.06103 -0.00002 0.00016 -0.00032 -0.00016 -2.06119 D44 1.02069 0.00002 -0.00093 0.00009 -0.00083 1.01985 D45 3.02511 0.00006 -0.00108 0.00072 -0.00036 3.02475 D46 -1.00741 0.00001 -0.00100 -0.00007 -0.00107 -1.00848 D47 0.99701 0.00004 -0.00115 0.00055 -0.00060 0.99642 D48 -3.13856 -0.00001 -0.00088 -0.00016 -0.00104 -3.13960 D49 -1.13414 0.00003 -0.00103 0.00046 -0.00057 -1.13471 D50 0.06715 0.00001 0.00148 0.00047 0.00195 0.06910 D51 -1.86782 -0.00001 0.00162 0.00019 0.00181 -1.86601 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011641 0.001800 NO RMS Displacement 0.002741 0.001200 NO Predicted change in Energy=-5.919462D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187677 -0.172253 -0.010802 2 6 0 0.380753 -0.083749 -1.404535 3 6 0 1.477030 0.983504 -1.412164 4 6 0 0.987894 2.285426 -0.890731 5 6 0 -0.415138 2.202226 -0.347753 6 6 0 -0.587771 0.996259 0.517009 7 1 0 -0.266869 -1.138968 0.463997 8 1 0 0.680833 -1.053137 -1.849472 9 1 0 -0.761205 3.136674 0.129020 10 1 0 -1.050095 1.117295 1.489744 11 6 0 1.687526 3.423388 -0.901071 12 1 0 1.315196 4.358989 -0.511208 13 1 0 2.690839 3.501945 -1.295034 14 6 0 2.715354 0.732481 -1.836591 15 1 0 3.506634 1.469782 -1.842958 16 1 0 3.032571 -0.231005 -2.211492 17 8 0 -0.648476 0.390741 -2.303659 18 16 0 -1.443344 1.828347 -1.877354 19 8 0 -2.800315 1.571656 -1.415270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507792 0.000000 3 C 2.463907 1.530003 0.000000 4 C 2.862940 2.499121 1.485311 0.000000 5 C 2.409029 2.641195 2.489689 1.506733 0.000000 6 C 1.343160 2.407652 2.825823 2.475157 1.493978 7 H 1.079928 2.241498 3.326567 3.890525 3.441584 8 H 2.216073 1.108030 2.230039 3.487044 3.748827 9 H 3.361173 3.745262 3.467145 2.196330 1.104658 10 H 2.158318 3.444805 3.850368 3.344337 2.226352 11 C 4.151819 3.776393 2.501712 1.335871 2.493710 12 H 4.800123 4.627001 3.497401 2.133267 2.769910 13 H 4.840954 4.266812 2.798142 2.131526 3.497671 14 C 3.546779 2.510631 1.332890 2.508068 3.765204 15 H 4.438582 3.518068 2.131043 2.813550 4.260564 16 H 3.900832 2.775789 2.129240 3.501077 4.613115 17 O 2.405513 1.446678 2.379896 2.874701 2.676097 18 S 3.010501 2.684586 3.075508 2.663318 1.880604 19 O 3.440876 3.586039 4.317594 3.890390 2.688174 6 7 8 9 10 6 C 0.000000 7 H 2.159858 0.000000 8 H 3.377812 2.501529 0.000000 9 H 2.182199 4.317140 4.852673 0.000000 10 H 1.083793 2.599293 4.342494 2.452125 0.000000 11 C 3.616474 5.147637 4.685315 2.671999 4.304489 12 H 3.998308 5.803575 5.611103 2.493068 4.484082 13 H 4.506800 5.777568 5.009621 3.752061 5.237951 14 C 4.064437 4.205791 2.707005 4.661570 5.038967 15 H 4.749508 5.134875 3.788181 4.988154 5.656406 16 H 4.696570 4.343840 2.517466 5.586770 5.673202 17 O 2.885569 3.185208 2.014480 3.670258 3.883180 18 S 2.675322 3.958658 3.579924 2.490497 3.463754 19 O 2.993348 4.159023 4.381377 2.998681 3.421816 11 12 13 14 15 11 C 0.000000 12 H 1.079801 0.000000 13 H 1.080747 1.800361 0.000000 14 C 3.028632 4.107145 2.822023 0.000000 15 H 2.830704 3.863092 2.257306 1.081562 0.000000 16 H 4.108642 5.187329 3.858962 1.081426 1.803671 17 O 4.076900 4.776597 4.674178 3.413252 4.317582 18 S 3.646866 3.984978 4.497944 4.300855 4.963068 19 O 4.882011 5.052127 5.821791 5.595028 6.322255 16 17 18 19 16 H 0.000000 17 O 3.734323 0.000000 18 S 4.938258 1.697134 0.000000 19 O 6.156795 2.610404 1.456290 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173037 -1.356165 1.340313 2 6 0 0.400279 -1.457600 -0.050534 3 6 0 1.525810 -0.429995 -0.185125 4 6 0 1.072063 0.939640 0.167526 5 6 0 -0.333767 0.963144 0.709128 6 6 0 -0.541497 -0.120491 1.716379 7 1 0 -0.279971 -2.253652 1.931352 8 1 0 0.674141 -2.482716 -0.369701 9 1 0 -0.654631 1.958830 1.063987 10 1 0 -1.002124 0.133409 2.663990 11 6 0 1.803075 2.047885 0.019321 12 1 0 1.456156 3.034603 0.287662 13 1 0 2.808930 2.049274 -0.375988 14 6 0 2.757482 -0.765714 -0.568368 15 1 0 3.568961 -0.056867 -0.662255 16 1 0 3.048506 -1.776717 -0.818687 17 8 0 -0.613655 -1.070884 -1.007231 18 16 0 -1.369063 0.429831 -0.767494 19 8 0 -2.733520 0.269923 -0.284307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654306 0.9798851 0.8638746 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 351.2296327828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_irc_prods_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001219 -0.000029 -0.000337 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) = -0.340876684026E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9990 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 0.000016772 -0.000000919 0.000029209 2 6 -0.000035880 -0.000029720 -0.000053219 3 6 0.000005220 -0.000001899 -0.000024725 4 6 -0.000023416 0.000002207 0.000012482 5 6 0.000007666 -0.000019309 0.000077611 6 6 -0.000019664 0.000026151 -0.000002845 7 1 0.000003891 -0.000003190 0.000004632 8 1 -0.000003934 0.000008619 -0.000004473 9 1 0.000004569 -0.000012909 0.000024664 10 1 -0.000005659 0.000005137 -0.000001457 11 6 0.000003659 0.000009214 0.000001997 12 1 -0.000001959 0.000000549 -0.000010667 13 1 -0.000003484 0.000003713 -0.000018943 14 6 0.000017366 -0.000001554 -0.000005775 15 1 0.000008305 0.000001451 0.000009068 16 1 0.000000875 0.000001430 -0.000004067 17 8 0.000026377 0.000046183 0.000053449 18 16 0.000032654 -0.000074538 -0.000087417 19 8 -0.000033357 0.000039385 0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087417 RMS 0.000026413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056706 RMS 0.000016210 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.76D-07 DEPred=-5.92D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.51D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00233 0.01177 0.01324 0.01474 0.01772 Eigenvalues --- 0.01990 0.02112 0.02929 0.02961 0.02999 Eigenvalues --- 0.03467 0.04937 0.05121 0.05350 0.07044 Eigenvalues --- 0.08082 0.08178 0.10612 0.11779 0.12533 Eigenvalues --- 0.14165 0.15971 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21017 0.21554 Eigenvalues --- 0.24945 0.25040 0.28058 0.29033 0.30753 Eigenvalues --- 0.31251 0.32017 0.32808 0.33168 0.34247 Eigenvalues --- 0.35546 0.35804 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37148 0.51982 0.58138 0.59443 Eigenvalues --- 0.93448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.11636832D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45693 -0.32984 -0.31787 0.19079 Iteration 1 RMS(Cart)= 0.00201604 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R2 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R3 2.04077 0.00000 0.00000 0.00002 0.00001 2.04078 R4 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89141 R5 2.09387 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R6 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R7 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R8 2.51880 0.00002 0.00001 -0.00001 -0.00001 2.51879 R9 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R10 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R11 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R12 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R13 3.55383 0.00006 0.00013 0.00016 0.00029 3.55412 R14 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R15 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R16 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R17 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R18 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R19 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 R20 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 A1 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A2 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A3 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A4 1.89197 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A5 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A6 1.90237 0.00001 0.00028 -0.00011 0.00017 1.90255 A7 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A8 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A9 1.80293 0.00000 -0.00010 0.00005 -0.00005 1.80287 A10 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A11 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A12 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A13 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A14 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A15 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A16 1.93989 0.00002 0.00023 0.00024 0.00047 1.94036 A17 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A18 1.79978 -0.00004 -0.00028 -0.00053 -0.00081 1.79896 A19 1.97884 -0.00001 0.00000 -0.00022 -0.00022 1.97862 A20 1.82052 0.00002 -0.00004 0.00018 0.00013 1.82065 A21 1.92617 0.00001 0.00021 0.00012 0.00033 1.92649 A22 2.02682 -0.00001 0.00005 0.00003 0.00008 2.02690 A23 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A24 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A25 2.15881 0.00000 0.00003 0.00002 0.00005 2.15886 A26 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A28 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A29 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A30 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A31 2.04308 0.00003 0.00023 0.00017 0.00041 2.04349 A32 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A33 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A34 1.94638 0.00003 0.00039 0.00032 0.00070 1.94708 D1 0.91272 0.00000 0.00053 -0.00007 0.00046 0.91318 D2 -3.10995 0.00001 0.00052 -0.00013 0.00039 -3.10956 D3 -1.09623 0.00002 0.00063 -0.00010 0.00053 -1.09570 D4 -2.25750 0.00000 0.00024 0.00023 0.00046 -2.25704 D5 0.00302 0.00000 0.00023 0.00017 0.00040 0.00341 D6 2.01674 0.00001 0.00034 0.00020 0.00053 2.01727 D7 0.00209 -0.00001 -0.00047 0.00025 -0.00022 0.00187 D8 3.10289 -0.00001 0.00009 -0.00013 -0.00004 3.10285 D9 -3.10869 0.00000 -0.00015 -0.00007 -0.00022 -3.10891 D10 -0.00789 0.00000 0.00041 -0.00045 -0.00004 -0.00793 D11 -0.94548 0.00001 -0.00096 -0.00060 -0.00157 -0.94705 D12 2.18909 0.00001 -0.00132 -0.00076 -0.00208 2.18701 D13 3.07247 0.00000 -0.00088 -0.00062 -0.00150 3.07097 D14 -0.07614 0.00000 -0.00123 -0.00078 -0.00201 -0.07815 D15 1.09587 0.00001 -0.00085 -0.00070 -0.00155 1.09432 D16 -2.05274 0.00001 -0.00120 -0.00086 -0.00206 -2.05481 D17 0.92445 -0.00001 -0.00049 0.00013 -0.00036 0.92409 D18 -1.10992 -0.00001 -0.00014 0.00018 0.00004 -1.10988 D19 3.06558 0.00000 -0.00032 0.00018 -0.00014 3.06545 D20 0.10627 0.00001 0.00118 0.00104 0.00221 0.10849 D21 -3.02443 0.00002 0.00244 0.00126 0.00371 -3.02072 D22 -3.02803 0.00001 0.00154 0.00121 0.00275 -3.02528 D23 0.12446 0.00002 0.00281 0.00143 0.00424 0.12870 D24 -3.13277 0.00001 0.00029 0.00059 0.00088 -3.13189 D25 0.00975 0.00000 0.00063 -0.00002 0.00061 0.01036 D26 0.00081 0.00001 -0.00011 0.00041 0.00029 0.00110 D27 -3.13986 0.00000 0.00023 -0.00021 0.00002 -3.13984 D28 0.79132 0.00000 -0.00096 -0.00085 -0.00181 0.78951 D29 3.04810 0.00000 -0.00087 -0.00078 -0.00165 3.04645 D30 -1.15014 -0.00001 -0.00086 -0.00088 -0.00174 -1.15189 D31 -2.36087 -0.00001 -0.00219 -0.00108 -0.00327 -2.36414 D32 -0.10409 -0.00001 -0.00210 -0.00100 -0.00311 -0.10720 D33 1.98085 -0.00002 -0.00209 -0.00111 -0.00320 1.97765 D34 -3.13504 -0.00001 -0.00020 -0.00061 -0.00081 -3.13585 D35 -0.00167 0.00001 -0.00087 0.00057 -0.00031 -0.00197 D36 0.01848 0.00000 0.00119 -0.00036 0.00083 0.01930 D37 -3.13134 0.00002 0.00051 0.00082 0.00133 -3.13001 D38 -0.88572 0.00002 0.00053 0.00018 0.00070 -0.88502 D39 2.29382 0.00001 0.00001 0.00053 0.00053 2.29435 D40 3.13853 0.00001 0.00050 -0.00011 0.00039 3.13893 D41 0.03488 0.00001 -0.00002 0.00024 0.00023 0.03511 D42 1.04246 -0.00002 0.00028 -0.00025 0.00003 1.04249 D43 -2.06119 -0.00002 -0.00024 0.00010 -0.00014 -2.06133 D44 1.01985 0.00002 -0.00003 0.00032 0.00030 1.02015 D45 3.02475 0.00004 0.00038 0.00061 0.00099 3.02574 D46 -1.00848 0.00001 -0.00015 0.00020 0.00005 -1.00842 D47 0.99642 0.00003 0.00026 0.00049 0.00075 0.99716 D48 -3.13960 0.00000 -0.00023 0.00029 0.00006 -3.13954 D49 -1.13471 0.00002 0.00017 0.00058 0.00076 -1.13395 D50 0.06910 -0.00001 0.00037 -0.00023 0.00014 0.06924 D51 -1.86601 -0.00001 0.00016 -0.00020 -0.00004 -1.86604 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008588 0.001800 NO RMS Displacement 0.002016 0.001200 NO Predicted change in Energy=-2.886225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187628 -0.173039 -0.011566 2 6 0 0.380433 -0.083485 -1.405417 3 6 0 1.477221 0.983342 -1.411688 4 6 0 0.987859 2.285345 -0.890544 5 6 0 -0.414676 2.201818 -0.346382 6 6 0 -0.587433 0.995110 0.517266 7 1 0 -0.266798 -1.140125 0.462494 8 1 0 0.679952 -1.052493 -1.851483 9 1 0 -0.760227 3.135810 0.131635 10 1 0 -1.049506 1.115465 1.490203 11 6 0 1.686459 3.423935 -0.903613 12 1 0 1.313902 4.359802 -0.514633 13 1 0 2.688965 3.502856 -1.299578 14 6 0 2.716107 0.731906 -1.834217 15 1 0 3.507798 1.468791 -1.838787 16 1 0 3.033490 -0.231569 -2.208988 17 8 0 -0.648567 0.392480 -2.303885 18 16 0 -1.443161 1.829745 -1.876425 19 8 0 -2.800448 1.573908 -1.414718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507825 0.000000 3 C 2.463590 1.530066 0.000000 4 C 2.863219 2.499082 1.485354 0.000000 5 C 2.409065 2.641280 2.489746 1.506716 0.000000 6 C 1.343160 2.407664 2.825562 2.475516 1.493947 7 H 1.079933 2.241538 3.326149 3.890850 3.441617 8 H 2.216175 1.108000 2.230175 3.487029 3.748877 9 H 3.361080 3.745330 3.467151 2.196348 1.104648 10 H 2.158329 3.444825 3.850035 3.344761 2.226255 11 C 4.152851 3.776176 2.501683 1.335889 2.493761 12 H 4.801491 4.626841 3.497408 2.133304 2.770052 13 H 4.842103 4.266422 2.798007 2.131526 3.497695 14 C 3.545794 2.510797 1.332888 2.508093 3.765116 15 H 4.437399 3.518207 2.131037 2.813542 4.260329 16 H 3.899704 2.776034 2.129241 3.501108 4.613082 17 O 2.405619 1.446591 2.379938 2.873736 2.675860 18 S 3.010848 2.684733 3.075875 2.662591 1.880759 19 O 3.442018 3.586787 4.318244 3.890009 2.688405 6 7 8 9 10 6 C 0.000000 7 H 2.159869 0.000000 8 H 3.377857 2.501701 0.000000 9 H 2.182010 4.317008 4.852706 0.000000 10 H 1.083790 2.599326 4.342571 2.451772 0.000000 11 C 3.617827 5.148990 4.685074 2.672270 4.306378 12 H 4.000131 5.805393 5.610882 2.493558 4.486735 13 H 4.508270 5.779161 5.009185 3.752335 5.240103 14 C 4.063512 4.204415 2.707453 4.661354 5.037730 15 H 4.748292 5.133216 3.788634 4.987740 5.654735 16 H 4.695560 4.342141 2.518108 5.586595 5.671804 17 O 2.885445 3.185510 2.014342 3.670162 3.883112 18 S 2.675565 3.959103 3.579878 2.490886 3.464007 19 O 2.994162 4.160442 4.382001 2.998874 3.422650 11 12 13 14 15 11 C 0.000000 12 H 1.079792 0.000000 13 H 1.080757 1.800359 0.000000 14 C 3.028732 4.107202 2.822186 0.000000 15 H 2.830974 3.863225 2.258020 1.081571 0.000000 16 H 4.108674 5.187341 3.858970 1.081420 1.803675 17 O 4.074656 4.774134 4.671422 3.414209 4.318579 18 S 3.644492 3.982093 4.495166 4.301923 4.964242 19 O 4.880180 5.049677 5.819601 5.596188 6.323358 16 17 18 19 16 H 0.000000 17 O 3.735771 0.000000 18 S 4.939637 1.697007 0.000000 19 O 6.158364 2.610936 1.456315 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171785 -1.360334 1.336767 2 6 0 0.401326 -1.457391 -0.054513 3 6 0 1.526369 -0.428705 -0.185606 4 6 0 1.071071 0.939833 0.169478 5 6 0 -0.334312 0.960706 0.712303 6 6 0 -0.541168 -0.126015 1.716359 7 1 0 -0.277859 -2.259565 1.925314 8 1 0 0.675636 -2.481348 -0.376895 9 1 0 -0.655642 1.955056 1.070441 10 1 0 -1.001832 0.124885 2.664746 11 6 0 1.800010 2.049391 0.020726 12 1 0 1.451917 3.035396 0.290126 13 1 0 2.805082 2.052678 -0.376585 14 6 0 2.758920 -0.762662 -0.567548 15 1 0 3.570116 -0.053051 -0.658152 16 1 0 3.051090 -1.772859 -0.819756 17 8 0 -0.612685 -1.068197 -1.009989 18 16 0 -1.369281 0.431104 -0.766078 19 8 0 -2.733889 0.269723 -0.283734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654120 0.9799927 0.8638255 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 351.2281198463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_irc_prods_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001116 -0.000001 -0.000370 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880384513E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9990 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 -0.000007103 -0.000015607 0.000002951 2 6 0.000018157 0.000017337 0.000000251 3 6 -0.000002235 -0.000010254 0.000000031 4 6 -0.000006678 0.000014604 -0.000030959 5 6 0.000003089 -0.000022357 0.000067455 6 6 0.000005432 0.000032307 -0.000013856 7 1 0.000001934 0.000000583 0.000000807 8 1 0.000007667 0.000001163 -0.000000950 9 1 -0.000000786 -0.000004700 0.000003924 10 1 -0.000008491 -0.000001888 0.000002397 11 6 -0.000009207 -0.000007723 -0.000007783 12 1 0.000000655 -0.000002529 0.000004267 13 1 0.000000428 -0.000000779 0.000001267 14 6 0.000006999 -0.000005215 0.000007317 15 1 0.000001347 0.000002139 -0.000002700 16 1 -0.000000223 0.000000730 -0.000004865 17 8 -0.000028713 0.000016852 0.000012530 18 16 -0.000010144 -0.000034075 -0.000034172 19 8 0.000027871 0.000019412 -0.000007912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067455 RMS 0.000015718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031895 RMS 0.000007796 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.70D-07 DEPred=-2.89D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01062 0.01189 0.01331 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03579 0.04943 0.05122 0.05357 0.06863 Eigenvalues --- 0.08008 0.08243 0.10673 0.11615 0.12303 Eigenvalues --- 0.14081 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16007 0.17900 0.20815 0.21303 Eigenvalues --- 0.24962 0.25044 0.28101 0.28826 0.30713 Eigenvalues --- 0.31340 0.32050 0.32816 0.33168 0.34141 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37521 0.51969 0.58226 0.59384 Eigenvalues --- 0.94192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.85329278D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28846 -0.25760 -0.13360 0.11839 -0.01566 Iteration 1 RMS(Cart)= 0.00037221 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R2 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R3 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R4 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R5 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R6 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R7 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R8 2.51879 0.00001 -0.00001 0.00002 0.00001 2.51881 R9 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R10 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R11 2.82315 -0.00003 -0.00006 -0.00003 -0.00010 2.82305 R12 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R13 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R14 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R15 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R16 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R17 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R18 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R19 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 R20 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 A1 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A2 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A3 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A4 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A5 2.00651 0.00000 0.00002 0.00000 0.00001 2.00652 A6 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A7 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A8 1.85245 0.00000 -0.00001 0.00009 0.00007 1.85252 A9 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A10 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A11 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A12 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A13 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A14 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A15 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A16 1.94036 0.00001 0.00010 0.00011 0.00021 1.94056 A17 1.98297 0.00000 0.00006 0.00000 0.00006 1.98303 A18 1.79896 -0.00002 -0.00035 -0.00014 -0.00048 1.79848 A19 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A20 1.82065 0.00001 0.00019 -0.00001 0.00019 1.82084 A21 1.92649 0.00000 0.00009 -0.00001 0.00007 1.92657 A22 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A23 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A24 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A25 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A26 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A27 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A29 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A30 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A31 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 A32 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A33 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A34 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 D1 0.91318 0.00000 0.00000 0.00011 0.00011 0.91329 D2 -3.10956 0.00000 0.00006 0.00001 0.00007 -3.10949 D3 -1.09570 0.00000 0.00003 0.00003 0.00005 -1.09565 D4 -2.25704 0.00000 0.00009 -0.00007 0.00002 -2.25702 D5 0.00341 0.00000 0.00015 -0.00017 -0.00002 0.00339 D6 2.01727 0.00000 0.00012 -0.00015 -0.00004 2.01723 D7 0.00187 0.00000 -0.00007 -0.00015 -0.00022 0.00165 D8 3.10285 0.00000 -0.00008 -0.00018 -0.00026 3.10259 D9 -3.10891 0.00000 -0.00017 0.00005 -0.00012 -3.10904 D10 -0.00793 0.00000 -0.00018 0.00001 -0.00016 -0.00809 D11 -0.94705 0.00000 -0.00001 -0.00013 -0.00015 -0.94720 D12 2.18701 0.00000 0.00018 -0.00030 -0.00012 2.18689 D13 3.07097 0.00000 -0.00007 -0.00007 -0.00015 3.07083 D14 -0.07815 0.00000 0.00012 -0.00024 -0.00012 -0.07828 D15 1.09432 0.00000 -0.00007 -0.00013 -0.00020 1.09412 D16 -2.05481 0.00000 0.00012 -0.00029 -0.00017 -2.05498 D17 0.92409 0.00001 0.00042 0.00020 0.00061 0.92470 D18 -1.10988 0.00000 0.00042 0.00016 0.00058 -1.10931 D19 3.06545 0.00001 0.00041 0.00019 0.00060 3.06604 D20 0.10849 0.00001 0.00011 0.00019 0.00030 0.10878 D21 -3.02072 0.00000 0.00029 0.00009 0.00038 -3.02034 D22 -3.02528 0.00001 -0.00009 0.00036 0.00027 -3.02501 D23 0.12870 0.00000 0.00009 0.00026 0.00035 0.12905 D24 -3.13189 0.00000 0.00007 -0.00010 -0.00003 -3.13192 D25 0.01036 0.00000 -0.00006 0.00025 0.00019 0.01055 D26 0.00110 0.00000 0.00029 -0.00029 0.00000 0.00110 D27 -3.13984 0.00000 0.00015 0.00007 0.00022 -3.13962 D28 0.78951 -0.00001 -0.00017 -0.00022 -0.00038 0.78912 D29 3.04645 0.00000 -0.00017 -0.00008 -0.00025 3.04620 D30 -1.15189 -0.00001 -0.00025 -0.00018 -0.00044 -1.15232 D31 -2.36414 0.00000 -0.00035 -0.00011 -0.00046 -2.36460 D32 -0.10720 0.00000 -0.00035 0.00002 -0.00033 -0.10753 D33 1.97765 -0.00001 -0.00043 -0.00008 -0.00051 1.97714 D34 -3.13585 0.00001 0.00000 0.00015 0.00015 -3.13570 D35 -0.00197 0.00000 -0.00008 0.00003 -0.00006 -0.00203 D36 0.01930 0.00000 0.00020 0.00003 0.00023 0.01954 D37 -3.13001 0.00000 0.00012 -0.00009 0.00003 -3.12998 D38 -0.88502 0.00001 0.00015 0.00021 0.00036 -0.88466 D39 2.29435 0.00001 0.00015 0.00024 0.00039 2.29474 D40 3.13893 0.00000 0.00007 0.00008 0.00015 3.13907 D41 0.03511 0.00000 0.00007 0.00012 0.00019 0.03529 D42 1.04249 0.00000 -0.00011 0.00009 -0.00002 1.04247 D43 -2.06133 0.00000 -0.00011 0.00013 0.00002 -2.06131 D44 1.02015 0.00001 0.00048 0.00016 0.00063 1.02079 D45 3.02574 0.00001 0.00075 0.00015 0.00090 3.02664 D46 -1.00842 0.00000 0.00043 0.00010 0.00053 -1.00790 D47 0.99716 0.00001 0.00071 0.00009 0.00079 0.99796 D48 -3.13954 0.00000 0.00039 0.00008 0.00046 -3.13908 D49 -1.13395 0.00001 0.00066 0.00007 0.00073 -1.13322 D50 0.06924 -0.00001 -0.00057 -0.00021 -0.00077 0.06847 D51 -1.86604 0.00000 -0.00068 -0.00011 -0.00079 -1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002371 0.001800 NO RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-4.691677D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187528 -0.173238 -0.011452 2 6 0 0.380485 -0.083553 -1.405318 3 6 0 1.477254 0.983282 -1.411592 4 6 0 0.987807 2.285291 -0.890521 5 6 0 -0.414603 2.201645 -0.346049 6 6 0 -0.587449 0.994869 0.517398 7 1 0 -0.266652 -1.140356 0.462552 8 1 0 0.680051 -1.052505 -1.851472 9 1 0 -0.760150 3.135543 0.132143 10 1 0 -1.049724 1.115110 1.490263 11 6 0 1.686211 3.423982 -0.903977 12 1 0 1.313652 4.359817 -0.514929 13 1 0 2.688612 3.502988 -1.300193 14 6 0 2.716171 0.731887 -1.834079 15 1 0 3.507827 1.468817 -1.838665 16 1 0 3.033568 -0.231534 -2.208980 17 8 0 -0.648669 0.392401 -2.303627 18 16 0 -1.442753 1.829992 -1.876529 19 8 0 -2.800370 1.575163 -1.415298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475652 1.493896 7 H 1.079933 2.241552 3.326178 3.890954 3.441612 8 H 2.216185 1.107998 2.230125 3.486979 3.748875 9 H 3.361034 3.745320 3.467179 2.196390 1.104643 10 H 2.158326 3.444805 3.850164 3.344994 2.226203 11 C 4.153010 3.776118 2.501670 1.335877 2.493754 12 H 4.801627 4.626784 3.497393 2.133285 2.770034 13 H 4.842280 4.266354 2.797985 2.131515 3.497689 14 C 3.545798 2.510817 1.332895 2.508108 3.765125 15 H 4.437420 3.518226 2.131047 2.813558 4.260328 16 H 3.899742 2.776080 2.129253 3.501126 4.613108 17 O 2.405549 1.446599 2.380003 2.873665 2.675867 18 S 3.011152 2.684752 3.075635 2.662167 1.880848 19 O 3.443056 3.587378 4.318380 3.889725 2.688430 6 7 8 9 10 6 C 0.000000 7 H 2.159885 0.000000 8 H 3.377846 2.501733 0.000000 9 H 2.181910 4.316946 4.852696 0.000000 10 H 1.083800 2.599330 4.342565 2.451630 0.000000 11 C 3.618069 5.149199 4.684980 2.672345 4.306810 12 H 4.000344 5.805577 5.610796 2.493633 4.487144 13 H 4.508533 5.779403 5.009066 3.752408 5.240588 14 C 4.063558 4.204407 2.707423 4.661374 5.037864 15 H 4.748362 5.133232 3.788608 4.987754 5.654922 16 H 4.695633 4.342176 2.518104 5.586624 5.671960 17 O 2.885290 3.185439 2.014372 3.670182 3.882880 18 S 2.675792 3.959480 3.579904 2.491019 3.464220 19 O 2.994841 4.161741 4.382718 2.998643 3.423258 11 12 13 14 15 11 C 0.000000 12 H 1.079790 0.000000 13 H 1.080758 1.800364 0.000000 14 C 3.028743 4.107200 2.822197 0.000000 15 H 2.831006 3.863232 2.258078 1.081577 0.000000 16 H 4.108674 5.187333 3.858957 1.081421 1.803677 17 O 4.074452 4.773943 4.671196 3.414362 4.318717 18 S 3.643772 3.981424 4.494358 4.301661 4.963882 19 O 4.879445 5.048776 5.818821 5.596312 6.323282 16 17 18 19 16 H 0.000000 17 O 3.735923 0.000000 18 S 4.939420 1.696953 0.000000 19 O 6.158646 2.611106 1.456295 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171278 -1.361351 1.336233 2 6 0 0.401731 -1.457390 -0.055162 3 6 0 1.526445 -0.428297 -0.185797 4 6 0 1.070681 0.939923 0.169950 5 6 0 -0.334553 0.960018 0.713194 6 6 0 -0.541118 -0.127372 1.716508 7 1 0 -0.277006 -2.260956 1.924271 8 1 0 0.676371 -2.481055 -0.378185 9 1 0 -0.656153 1.954016 1.072051 10 1 0 -1.002003 0.122785 2.664996 11 6 0 1.799092 2.049830 0.021328 12 1 0 1.450722 3.035570 0.291331 13 1 0 2.804036 2.053675 -0.376302 14 6 0 2.759102 -0.761649 -0.567950 15 1 0 3.570050 -0.051708 -0.658259 16 1 0 3.051570 -1.771591 -0.820834 17 8 0 -0.612608 -1.067987 -1.010217 18 16 0 -1.369111 0.431231 -0.765881 19 8 0 -2.733944 0.270149 -0.284133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800487 0.8638627 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 351.2264873262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_irc_prods_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000257 0.000001 -0.000106 Ang= -0.03 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) = -0.340880978997E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9990 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 -0.000010303 -0.000009786 -0.000004538 2 6 0.000018966 0.000011588 0.000011751 3 6 -0.000001666 -0.000003762 -0.000004721 4 6 0.000000515 -0.000004645 -0.000006059 5 6 0.000003549 -0.000006679 0.000028503 6 6 0.000005740 0.000017893 -0.000012810 7 1 0.000000698 0.000002438 -0.000000764 8 1 0.000001478 -0.000000640 -0.000002719 9 1 -0.000000440 -0.000000579 -0.000002486 10 1 -0.000003242 -0.000002482 0.000002368 11 6 0.000006237 0.000001803 0.000005014 12 1 -0.000001416 0.000001917 -0.000000729 13 1 -0.000000939 0.000001188 -0.000002402 14 6 -0.000006077 0.000001855 -0.000003737 15 1 -0.000000227 -0.000000724 0.000001846 16 1 0.000000810 -0.000000910 0.000003304 17 8 -0.000017067 0.000001911 -0.000000967 18 16 -0.000019554 -0.000014844 -0.000003553 19 8 0.000022938 0.000004458 -0.000007302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028503 RMS 0.000008427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024477 RMS 0.000003858 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.94D-08 DEPred=-4.69D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.81D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02000 0.02103 0.02918 0.02965 0.03057 Eigenvalues --- 0.03794 0.04963 0.05106 0.05402 0.06868 Eigenvalues --- 0.07891 0.08241 0.10571 0.11799 0.12308 Eigenvalues --- 0.14186 0.15983 0.15997 0.15999 0.16001 Eigenvalues --- 0.16004 0.16008 0.17803 0.20512 0.21315 Eigenvalues --- 0.24975 0.25050 0.28104 0.28682 0.30402 Eigenvalues --- 0.31439 0.32163 0.32817 0.33167 0.33892 Eigenvalues --- 0.35542 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37451 0.51876 0.58403 0.59575 Eigenvalues --- 0.93849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.07384232D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11407 -0.08274 -0.07395 0.04180 0.00081 Iteration 1 RMS(Cart)= 0.00006928 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R2 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R3 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R4 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R5 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R6 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R9 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R10 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R11 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R12 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R13 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R14 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R15 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R16 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R19 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 R20 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 A1 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A2 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A3 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A4 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A5 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A6 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A7 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A8 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A9 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A10 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A11 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A12 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A13 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A14 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A17 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A18 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A19 1.97855 0.00000 -0.00001 0.00003 0.00001 1.97856 A20 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A21 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A22 2.02695 0.00000 0.00000 0.00002 0.00002 2.02697 A23 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A24 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A25 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A26 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A31 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 A32 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A33 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A34 1.94734 0.00000 0.00003 0.00000 0.00004 1.94738 D1 0.91329 0.00000 0.00001 -0.00008 -0.00007 0.91322 D2 -3.10949 0.00000 0.00001 -0.00005 -0.00004 -3.10952 D3 -1.09565 -0.00001 0.00001 -0.00011 -0.00010 -1.09575 D4 -2.25702 0.00000 -0.00002 -0.00002 -0.00004 -2.25706 D5 0.00339 0.00000 -0.00002 0.00001 -0.00001 0.00339 D6 2.01723 0.00000 -0.00002 -0.00005 -0.00007 2.01716 D7 0.00165 0.00000 -0.00005 0.00007 0.00002 0.00167 D8 3.10259 0.00000 -0.00006 0.00000 -0.00006 3.10254 D9 -3.10904 0.00000 -0.00002 0.00001 -0.00001 -3.10905 D10 -0.00809 0.00000 -0.00003 -0.00006 -0.00009 -0.00818 D11 -0.94720 0.00000 0.00006 0.00001 0.00006 -0.94714 D12 2.18689 0.00000 0.00007 -0.00008 0.00000 2.18688 D13 3.07083 0.00000 0.00005 -0.00004 0.00001 3.07084 D14 -0.07828 0.00000 0.00006 -0.00012 -0.00005 -0.07833 D15 1.09412 0.00000 0.00005 -0.00002 0.00002 1.09414 D16 -2.05498 0.00000 0.00006 -0.00010 -0.00004 -2.05502 D17 0.92470 0.00000 0.00014 0.00006 0.00020 0.92490 D18 -1.10931 0.00000 0.00012 0.00003 0.00015 -1.10916 D19 3.06604 0.00000 0.00013 0.00003 0.00016 3.06621 D20 0.10878 0.00000 -0.00006 0.00005 -0.00001 0.10877 D21 -3.02034 0.00000 -0.00005 0.00007 0.00001 -3.02033 D22 -3.02501 0.00000 -0.00008 0.00014 0.00006 -3.02495 D23 0.12905 0.00000 -0.00007 0.00015 0.00008 0.12913 D24 -3.13192 0.00000 -0.00001 0.00010 0.00009 -3.13183 D25 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D26 0.00110 0.00000 0.00001 0.00001 0.00002 0.00112 D27 -3.13962 0.00000 0.00002 -0.00013 -0.00012 -3.13974 D28 0.78912 0.00000 0.00002 -0.00007 -0.00004 0.78908 D29 3.04620 0.00000 0.00003 0.00000 0.00003 3.04623 D30 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D31 -2.36460 0.00000 0.00001 -0.00008 -0.00006 -2.36467 D32 -0.10753 0.00000 0.00002 -0.00001 0.00001 -0.10752 D33 1.97714 0.00000 -0.00001 -0.00003 -0.00004 1.97710 D34 -3.13570 0.00000 -0.00003 0.00001 -0.00002 -3.13572 D35 -0.00203 0.00000 0.00004 0.00002 0.00005 -0.00197 D36 0.01954 0.00000 -0.00002 0.00003 0.00000 0.01954 D37 -3.12998 0.00000 0.00005 0.00003 0.00008 -3.12990 D38 -0.88466 0.00000 0.00005 -0.00001 0.00004 -0.88462 D39 2.29474 0.00000 0.00005 0.00006 0.00011 2.29485 D40 3.13907 0.00000 0.00002 -0.00006 -0.00003 3.13904 D41 0.03529 0.00000 0.00002 0.00001 0.00004 0.03533 D42 1.04247 0.00000 0.00000 -0.00005 -0.00005 1.04242 D43 -2.06131 0.00000 0.00000 0.00002 0.00003 -2.06129 D44 1.02079 0.00000 0.00012 0.00002 0.00014 1.02093 D45 3.02664 0.00000 0.00015 0.00003 0.00018 3.02682 D46 -1.00790 0.00000 0.00011 0.00001 0.00012 -1.00778 D47 0.99796 0.00000 0.00014 0.00002 0.00017 0.99812 D48 -3.13908 0.00000 0.00010 0.00000 0.00010 -3.13897 D49 -1.13322 0.00000 0.00014 0.00001 0.00015 -1.13308 D50 0.06847 0.00000 -0.00017 -0.00003 -0.00020 0.06827 D51 -1.86684 0.00000 -0.00018 -0.00004 -0.00021 -1.86705 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-5.017734D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R5 R(2,8) 1.108 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,18) 1.8808 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0798 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0808 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1134 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.1182 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.7454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.9652 -DE/DX = 0.0 ! ! A6 A(1,2,17) 109.0028 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.475 -DE/DX = 0.0 ! ! A8 A(3,2,17) 106.1415 -DE/DX = 0.0 ! ! A9 A(8,2,17) 103.2986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9343 -DE/DX = 0.0 ! ! A11 A(2,3,14) 122.4163 -DE/DX = 0.0 ! ! A12 A(4,3,14) 125.6478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6318 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8457 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5186 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1861 -DE/DX = 0.0 ! ! A17 A(4,5,9) 113.6192 -DE/DX = 0.0 ! ! A18 A(4,5,18) 103.0452 -DE/DX = 0.0 ! ! A19 A(6,5,9) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,18) 104.3265 -DE/DX = 0.0 ! ! A21 A(9,5,18) 110.3841 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1358 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.2338 -DE/DX = 0.0 ! ! A24 A(5,6,10) 118.5908 -DE/DX = 0.0 ! ! A25 A(4,11,12) 123.6929 -DE/DX = 0.0 ! ! A26 A(4,11,13) 123.4292 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.8765 -DE/DX = 0.0 ! ! A28 A(3,14,15) 123.5851 -DE/DX = 0.0 ! ! A29 A(3,14,16) 123.4164 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.9984 -DE/DX = 0.0 ! ! A31 A(2,17,18) 117.0874 -DE/DX = 0.0 ! ! A32 A(5,18,17) 96.6843 -DE/DX = 0.0 ! ! A33 A(5,18,19) 106.6462 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.5746 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.3277 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -178.1604 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -62.7759 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -129.3175 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.1944 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 115.5789 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 177.7654 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.1348 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.2704 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 125.2994 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 175.9453 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) -4.4848 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 62.6886 -DE/DX = 0.0 ! ! D16 D(17,2,3,14) -117.7416 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 52.9814 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) -63.5586 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) 175.6714 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 6.2328 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -173.0529 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) -173.3203 -DE/DX = 0.0 ! ! D23 D(14,3,4,11) 7.3939 -DE/DX = 0.0 ! ! D24 D(2,3,14,15) -179.446 -DE/DX = 0.0 ! ! D25 D(2,3,14,16) 0.6043 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) 0.0629 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -179.8868 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 45.2134 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 174.5344 -DE/DX = 0.0 ! ! D30 D(3,4,5,18) -66.0232 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -135.4818 -DE/DX = 0.0 ! ! D32 D(11,4,5,9) -6.1608 -DE/DX = 0.0 ! ! D33 D(11,4,5,18) 113.2816 -DE/DX = 0.0 ! ! D34 D(3,4,11,12) -179.6625 -DE/DX = 0.0 ! ! D35 D(3,4,11,13) -0.1163 -DE/DX = 0.0 ! ! D36 D(5,4,11,12) 1.1193 -DE/DX = 0.0 ! ! D37 D(5,4,11,13) -179.3345 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.6873 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) 131.4791 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 179.8557 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 2.0221 -DE/DX = 0.0 ! ! D42 D(18,5,6,1) 59.7291 -DE/DX = 0.0 ! ! D43 D(18,5,6,10) -118.1046 -DE/DX = 0.0 ! ! D44 D(4,5,18,17) 58.4867 -DE/DX = 0.0 ! ! D45 D(4,5,18,19) 173.4137 -DE/DX = 0.0 ! ! D46 D(6,5,18,17) -57.7482 -DE/DX = 0.0 ! ! D47 D(6,5,18,19) 57.1788 -DE/DX = 0.0 ! ! D48 D(9,5,18,17) -179.8558 -DE/DX = 0.0 ! ! D49 D(9,5,18,19) -64.9288 -DE/DX = 0.0 ! ! D50 D(2,17,18,5) 3.9229 -DE/DX = 0.0 ! ! D51 D(2,17,18,19) -106.962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187528 -0.173238 -0.011452 2 6 0 0.380485 -0.083553 -1.405318 3 6 0 1.477254 0.983282 -1.411592 4 6 0 0.987807 2.285291 -0.890521 5 6 0 -0.414603 2.201645 -0.346049 6 6 0 -0.587449 0.994869 0.517398 7 1 0 -0.266652 -1.140356 0.462552 8 1 0 0.680051 -1.052505 -1.851472 9 1 0 -0.760150 3.135543 0.132143 10 1 0 -1.049724 1.115110 1.490263 11 6 0 1.686211 3.423982 -0.903977 12 1 0 1.313652 4.359817 -0.514929 13 1 0 2.688612 3.502988 -1.300193 14 6 0 2.716171 0.731887 -1.834079 15 1 0 3.507827 1.468817 -1.838665 16 1 0 3.033568 -0.231534 -2.208980 17 8 0 -0.648669 0.392401 -2.303627 18 16 0 -1.442753 1.829992 -1.876529 19 8 0 -2.800370 1.575163 -1.415298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475652 1.493896 7 H 1.079933 2.241552 3.326178 3.890954 3.441612 8 H 2.216185 1.107998 2.230125 3.486979 3.748875 9 H 3.361034 3.745320 3.467179 2.196390 1.104643 10 H 2.158326 3.444805 3.850164 3.344994 2.226203 11 C 4.153010 3.776118 2.501670 1.335877 2.493754 12 H 4.801627 4.626784 3.497393 2.133285 2.770034 13 H 4.842280 4.266354 2.797985 2.131515 3.497689 14 C 3.545798 2.510817 1.332895 2.508108 3.765125 15 H 4.437420 3.518226 2.131047 2.813558 4.260328 16 H 3.899742 2.776080 2.129253 3.501126 4.613108 17 O 2.405549 1.446599 2.380003 2.873665 2.675867 18 S 3.011152 2.684752 3.075635 2.662167 1.880848 19 O 3.443056 3.587378 4.318380 3.889725 2.688430 6 7 8 9 10 6 C 0.000000 7 H 2.159885 0.000000 8 H 3.377846 2.501733 0.000000 9 H 2.181910 4.316946 4.852696 0.000000 10 H 1.083800 2.599330 4.342565 2.451630 0.000000 11 C 3.618069 5.149199 4.684980 2.672345 4.306810 12 H 4.000344 5.805577 5.610796 2.493633 4.487144 13 H 4.508533 5.779403 5.009066 3.752408 5.240588 14 C 4.063558 4.204407 2.707423 4.661374 5.037864 15 H 4.748362 5.133232 3.788608 4.987754 5.654922 16 H 4.695633 4.342176 2.518104 5.586624 5.671960 17 O 2.885290 3.185439 2.014372 3.670182 3.882880 18 S 2.675792 3.959480 3.579904 2.491019 3.464220 19 O 2.994841 4.161741 4.382718 2.998643 3.423258 11 12 13 14 15 11 C 0.000000 12 H 1.079790 0.000000 13 H 1.080758 1.800364 0.000000 14 C 3.028743 4.107200 2.822197 0.000000 15 H 2.831006 3.863232 2.258078 1.081577 0.000000 16 H 4.108674 5.187333 3.858957 1.081421 1.803677 17 O 4.074452 4.773943 4.671196 3.414362 4.318717 18 S 3.643772 3.981424 4.494358 4.301661 4.963882 19 O 4.879445 5.048776 5.818821 5.596312 6.323282 16 17 18 19 16 H 0.000000 17 O 3.735923 0.000000 18 S 4.939420 1.696953 0.000000 19 O 6.158646 2.611106 1.456295 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171278 -1.361351 1.336233 2 6 0 0.401731 -1.457390 -0.055162 3 6 0 1.526445 -0.428297 -0.185797 4 6 0 1.070681 0.939923 0.169950 5 6 0 -0.334553 0.960018 0.713194 6 6 0 -0.541118 -0.127372 1.716508 7 1 0 -0.277006 -2.260956 1.924271 8 1 0 0.676371 -2.481055 -0.378185 9 1 0 -0.656153 1.954016 1.072051 10 1 0 -1.002003 0.122785 2.664996 11 6 0 1.799092 2.049830 0.021328 12 1 0 1.450722 3.035570 0.291331 13 1 0 2.804036 2.053675 -0.376302 14 6 0 2.759102 -0.761649 -0.567950 15 1 0 3.570050 -0.051708 -0.658259 16 1 0 3.051570 -1.771591 -0.820834 17 8 0 -0.612608 -1.067987 -1.010217 18 16 0 -1.369111 0.431231 -0.765881 19 8 0 -2.733944 0.270149 -0.284133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800487 0.8638627 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 2 1PX -0.00322 -0.02632 -0.00756 -0.05053 -0.03510 3 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 4 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 5 2 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 6 1PX -0.05909 0.01478 -0.15980 -0.05484 -0.11657 7 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 8 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 9 3 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 10 1PX -0.07403 0.06128 -0.08509 -0.13130 -0.07639 11 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 12 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 13 4 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 14 1PX -0.06385 0.00892 -0.05182 -0.14817 -0.02925 15 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 16 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 17 5 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 18 1PX -0.01906 -0.09729 -0.08572 -0.03626 0.06454 19 1PY -0.08809 0.05442 -0.02947 -0.08457 0.06841 20 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 21 6 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 22 1PX 0.02100 -0.05278 -0.02047 0.02673 -0.01939 23 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 24 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 25 7 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 26 8 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 27 9 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 28 10 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 29 11 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 30 1PX -0.02878 0.03201 0.06469 -0.01052 -0.08161 31 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 32 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 33 12 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 34 13 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 35 14 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 36 1PX -0.03465 0.07585 0.05063 0.09909 0.09131 37 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 38 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 39 15 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 40 16 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 41 17 O 1S 0.30180 -0.20407 0.59898 -0.29475 0.33258 42 1PX 0.00402 -0.12759 0.06046 -0.04014 -0.06341 43 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 44 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01496 45 18 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 46 1PX -0.08337 -0.28343 0.07701 0.04394 0.16378 47 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 48 1PZ 0.16694 0.05746 -0.05581 0.06087 -0.00884 49 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 50 1D+1 -0.01771 -0.03897 -0.00027 0.01642 0.01567 51 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 52 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 53 1D-2 -0.00323 0.01223 -0.02175 0.00748 -0.01317 54 19 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 55 1PX 0.22868 0.20497 -0.02712 -0.02811 -0.02795 56 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 57 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 2 1PX 0.04012 -0.11783 0.02916 -0.04022 0.01297 3 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 4 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 5 2 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 6 1PX -0.07887 -0.10307 0.06627 0.00961 -0.18830 7 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 8 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 9 3 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 10 1PX -0.15767 0.24772 -0.08041 -0.08796 0.09505 11 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 12 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 13 4 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 14 1PX 0.14670 0.18740 0.07824 0.05657 -0.16082 15 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 16 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 17 5 C 1S -0.27641 -0.22369 -0.27462 -0.11328 0.12885 18 1PX 0.08633 -0.05706 0.04161 0.16736 0.20625 19 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 20 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 21 6 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 22 1PX 0.03159 -0.02414 0.05198 0.03121 0.09242 23 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 24 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 25 7 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 26 8 H 1S 0.14705 -0.13479 -0.11551 -0.16333 -0.03239 27 9 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 28 10 H 1S -0.06128 0.17648 -0.14310 0.09846 -0.19451 29 11 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 30 1PX -0.01246 0.06670 0.01653 -0.02791 -0.19161 31 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 32 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 33 12 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 34 13 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 35 14 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 36 1PX 0.02444 0.06895 -0.06561 -0.11171 0.22108 37 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 38 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 39 15 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 40 16 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 41 17 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 42 1PX 0.11513 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1S 0.84560 29 11 C 1S 1.12111 30 1PX 1.11305 31 1PY 1.07411 32 1PZ 1.07628 33 12 H 1S 0.83819 34 13 H 1S 0.83486 35 14 C 1S 1.12098 36 1PX 1.04353 37 1PY 1.14181 38 1PZ 1.01453 39 15 H 1S 0.84058 40 16 H 1S 0.84101 41 17 O 1S 1.87966 42 1PX 1.57570 43 1PY 1.55202 44 1PZ 1.56532 45 18 S 1S 1.85309 46 1PX 0.73960 47 1PY 0.81735 48 1PZ 1.03851 49 1D 0 0.04855 50 1D+1 0.09433 51 1D-1 0.02514 52 1D+2 0.08312 53 1D-2 0.11280 54 19 O 1S 1.88290 55 1PX 1.34887 56 1PY 1.68104 57 1PZ 1.74679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062008 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 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850706 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838194 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 0.834863 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320848 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840579 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841006 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572709 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812493 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 6.659602 Mulliken charges: 1 1 C -0.269315 2 C 0.161631 3 C -0.047431 4 C 0.090303 5 C -0.422856 6 C -0.062008 7 H 0.169317 8 H 0.149294 9 H 0.181509 10 H 0.154399 11 C -0.384550 12 H 0.161806 13 H 0.165137 14 C -0.320848 15 H 0.159421 16 H 0.158994 17 O -0.572709 18 S 1.187507 19 O -0.659602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099998 2 C 0.310925 3 C -0.047431 4 C 0.090303 5 C -0.241346 6 C 0.092391 11 C -0.057606 14 C -0.002433 17 O -0.572709 18 S 1.187507 19 O -0.659602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264873262D+02 E-N=-6.304227972395D+02 KE=-3.450288715515D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984344 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402300 21 O -0.477744 -0.417372 22 O -0.474128 -0.393865 23 O -0.455969 -0.424270 24 O -0.436567 -0.417050 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141402 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160629 38 V 0.126667 -0.216766 39 V 0.130980 -0.218811 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243539 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147601 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218998 51 V 0.213821 -0.220638 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288715515D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|MPG15|20-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||funky_endo_irc_prods_opt||0,1|C,-0.1875275916,-0.1732382697, -0.0114519512|C,0.3804851726,-0.0835532894,-1.4053180465|C,1.477254398 4,0.9832816527,-1.4115917674|C,0.987807024,2.2852906267,-0.8905210333| C,-0.414603075,2.2016454773,-0.3460486975|C,-0.5874489624,0.9948693923 ,0.5173978141|H,-0.2666521741,-1.1403555894,0.4625518483|H,0.680050659 1,-1.0525050843,-1.8514718279|H,-0.7601504991,3.1355434043,0.132143253 8|H,-1.0497239906,1.1151104319,1.4902631563|C,1.6862106469,3.423981856 7,-0.9039773539|H,1.3136524383,4.359816763,-0.5149285518|H,2.688611975 3,3.502988233,-1.3001934466|C,2.7161705308,0.7318866083,-1.834079029|H ,3.5078271283,1.4688170938,-1.838664547|H,3.0335682575,-0.2315344182,- 2.2089797254|O,-0.6486686528,0.3924009604,-2.3036268193|S,-1.442753058 6,1.8299921004,-1.8765291491|O,-2.800369917,1.5751628901,-1.4152981266 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.834e-009|RMS F=8.427e-006|Dipole=1.4275007,0.4470762,0.2618338|PG=C01 [X(C8H8O2S1)] ||@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:24:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_irc_prods_opt.chk" ------------------------ funky_endo_irc_prods_opt ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1875275916,-0.1732382697,-0.0114519512 C,0,0.3804851726,-0.0835532894,-1.4053180465 C,0,1.4772543984,0.9832816527,-1.4115917674 C,0,0.987807024,2.2852906267,-0.8905210333 C,0,-0.414603075,2.2016454773,-0.3460486975 C,0,-0.5874489624,0.9948693923,0.5173978141 H,0,-0.2666521741,-1.1403555894,0.4625518483 H,0,0.6800506591,-1.0525050843,-1.8514718279 H,0,-0.7601504991,3.1355434043,0.1321432538 H,0,-1.0497239906,1.1151104319,1.4902631563 C,0,1.6862106469,3.4239818567,-0.9039773539 H,0,1.3136524383,4.359816763,-0.5149285518 H,0,2.6886119753,3.502988233,-1.3001934466 C,0,2.7161705308,0.7318866083,-1.834079029 H,0,3.5078271283,1.4688170938,-1.838664547 H,0,3.0335682575,-0.2315344182,-2.2089797254 O,0,-0.6486686528,0.3924009604,-2.3036268193 S,0,-1.4427530586,1.8299921004,-1.8765291491 O,0,-2.800369917,1.5751628901,-1.4152981266 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5301 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.4466 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3359 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4939 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.1046 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.8808 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.697 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.1134 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.1182 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.7454 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.3785 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 114.9652 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 109.0028 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 114.475 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 106.1415 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 103.2986 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9343 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 122.4163 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 125.6478 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6318 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 124.8457 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.5186 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.1861 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 113.6192 calculate D2E/DX2 analytically ! ! A18 A(4,5,18) 103.0452 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 113.3623 calculate D2E/DX2 analytically ! ! A20 A(6,5,18) 104.3265 calculate D2E/DX2 analytically ! ! A21 A(9,5,18) 110.3841 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1358 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.2338 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 118.5908 calculate D2E/DX2 analytically ! ! A25 A(4,11,12) 123.6929 calculate D2E/DX2 analytically ! ! A26 A(4,11,13) 123.4292 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.8765 calculate D2E/DX2 analytically ! ! A28 A(3,14,15) 123.5851 calculate D2E/DX2 analytically ! ! A29 A(3,14,16) 123.4164 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.9984 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 117.0874 calculate D2E/DX2 analytically ! ! A32 A(5,18,17) 96.6843 calculate D2E/DX2 analytically ! ! A33 A(5,18,19) 106.6462 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 111.5746 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.3277 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -178.1604 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -62.7759 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -129.3175 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.1944 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 115.5789 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 177.7654 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -178.1348 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -0.4637 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -54.2704 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 125.2994 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 175.9453 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) -4.4848 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 62.6886 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,14) -117.7416 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 52.9814 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) -63.5586 calculate D2E/DX2 analytically ! ! D19 D(8,2,17,18) 175.6714 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 6.2328 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -173.0529 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) -173.3203 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,11) 7.3939 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,15) -179.446 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,16) 0.6043 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) 0.0629 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) -179.8868 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 45.2134 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) 174.5344 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,18) -66.0232 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -135.4818 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,9) -6.1608 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,18) 113.2816 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,12) -179.6625 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,13) -0.1163 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,12) 1.1193 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,13) -179.3345 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -50.6873 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,10) 131.4791 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 179.8557 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 2.0221 calculate D2E/DX2 analytically ! ! D42 D(18,5,6,1) 59.7291 calculate D2E/DX2 analytically ! ! D43 D(18,5,6,10) -118.1046 calculate D2E/DX2 analytically ! ! D44 D(4,5,18,17) 58.4867 calculate D2E/DX2 analytically ! ! D45 D(4,5,18,19) 173.4137 calculate D2E/DX2 analytically ! ! D46 D(6,5,18,17) -57.7482 calculate D2E/DX2 analytically ! ! D47 D(6,5,18,19) 57.1788 calculate D2E/DX2 analytically ! ! D48 D(9,5,18,17) -179.8558 calculate D2E/DX2 analytically ! ! D49 D(9,5,18,19) -64.9288 calculate D2E/DX2 analytically ! ! D50 D(2,17,18,5) 3.9229 calculate D2E/DX2 analytically ! ! D51 D(2,17,18,19) -106.962 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187528 -0.173238 -0.011452 2 6 0 0.380485 -0.083553 -1.405318 3 6 0 1.477254 0.983282 -1.411592 4 6 0 0.987807 2.285291 -0.890521 5 6 0 -0.414603 2.201645 -0.346049 6 6 0 -0.587449 0.994869 0.517398 7 1 0 -0.266652 -1.140356 0.462552 8 1 0 0.680051 -1.052505 -1.851472 9 1 0 -0.760150 3.135543 0.132143 10 1 0 -1.049724 1.115110 1.490263 11 6 0 1.686211 3.423982 -0.903977 12 1 0 1.313652 4.359817 -0.514929 13 1 0 2.688612 3.502988 -1.300193 14 6 0 2.716171 0.731887 -1.834079 15 1 0 3.507827 1.468817 -1.838665 16 1 0 3.033568 -0.231534 -2.208980 17 8 0 -0.648669 0.392401 -2.303627 18 16 0 -1.442753 1.829992 -1.876529 19 8 0 -2.800370 1.575163 -1.415298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475652 1.493896 7 H 1.079933 2.241552 3.326178 3.890954 3.441612 8 H 2.216185 1.107998 2.230125 3.486979 3.748875 9 H 3.361034 3.745320 3.467179 2.196390 1.104643 10 H 2.158326 3.444805 3.850164 3.344994 2.226203 11 C 4.153010 3.776118 2.501670 1.335877 2.493754 12 H 4.801627 4.626784 3.497393 2.133285 2.770034 13 H 4.842280 4.266354 2.797985 2.131515 3.497689 14 C 3.545798 2.510817 1.332895 2.508108 3.765125 15 H 4.437420 3.518226 2.131047 2.813558 4.260328 16 H 3.899742 2.776080 2.129253 3.501126 4.613108 17 O 2.405549 1.446599 2.380003 2.873665 2.675867 18 S 3.011152 2.684752 3.075635 2.662167 1.880848 19 O 3.443056 3.587378 4.318380 3.889725 2.688430 6 7 8 9 10 6 C 0.000000 7 H 2.159885 0.000000 8 H 3.377846 2.501733 0.000000 9 H 2.181910 4.316946 4.852696 0.000000 10 H 1.083800 2.599330 4.342565 2.451630 0.000000 11 C 3.618069 5.149199 4.684980 2.672345 4.306810 12 H 4.000344 5.805577 5.610796 2.493633 4.487144 13 H 4.508533 5.779403 5.009066 3.752408 5.240588 14 C 4.063558 4.204407 2.707423 4.661374 5.037864 15 H 4.748362 5.133232 3.788608 4.987754 5.654922 16 H 4.695633 4.342176 2.518104 5.586624 5.671960 17 O 2.885290 3.185439 2.014372 3.670182 3.882880 18 S 2.675792 3.959480 3.579904 2.491019 3.464220 19 O 2.994841 4.161741 4.382718 2.998643 3.423258 11 12 13 14 15 11 C 0.000000 12 H 1.079790 0.000000 13 H 1.080758 1.800364 0.000000 14 C 3.028743 4.107200 2.822197 0.000000 15 H 2.831006 3.863232 2.258078 1.081577 0.000000 16 H 4.108674 5.187333 3.858957 1.081421 1.803677 17 O 4.074452 4.773943 4.671196 3.414362 4.318717 18 S 3.643772 3.981424 4.494358 4.301661 4.963882 19 O 4.879445 5.048776 5.818821 5.596312 6.323282 16 17 18 19 16 H 0.000000 17 O 3.735923 0.000000 18 S 4.939420 1.696953 0.000000 19 O 6.158646 2.611106 1.456295 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171278 -1.361351 1.336233 2 6 0 0.401731 -1.457390 -0.055162 3 6 0 1.526445 -0.428297 -0.185797 4 6 0 1.070681 0.939923 0.169950 5 6 0 -0.334553 0.960018 0.713194 6 6 0 -0.541118 -0.127372 1.716508 7 1 0 -0.277006 -2.260956 1.924271 8 1 0 0.676371 -2.481055 -0.378185 9 1 0 -0.656153 1.954016 1.072051 10 1 0 -1.002003 0.122785 2.664996 11 6 0 1.799092 2.049830 0.021328 12 1 0 1.450722 3.035570 0.291331 13 1 0 2.804036 2.053675 -0.376302 14 6 0 2.759102 -0.761649 -0.567950 15 1 0 3.570050 -0.051708 -0.658259 16 1 0 3.051570 -1.771591 -0.820834 17 8 0 -0.612608 -1.067987 -1.010217 18 16 0 -1.369111 0.431231 -0.765881 19 8 0 -2.733944 0.270149 -0.284133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800487 0.8638627 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.323668451794 -2.572580157506 2.525115174257 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 0.759162171855 -2.754068542397 -0.104241207992 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 2.884562333550 -0.809363802080 -0.351105887577 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 2.023293360528 1.776196134630 0.321158092618 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 -0.632213797915 1.814171630267 1.347741556204 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 -1.022564579394 -0.240697510888 3.243729578243 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 -0.523464645277 -4.272588277267 3.636344424068 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 1.278155123303 -4.688514998891 -0.714665346050 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 -1.239950044296 3.692554869197 2.025882111214 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 -1.893511903715 0.232030356519 5.036111885397 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 3.399790537308 3.873618211868 0.040304846404 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 2.741467024511 5.736396197303 0.550535723829 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 5.298859671168 3.880884208811 -0.711108313791 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 5.213947128952 -1.439307277179 -1.073269704764 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 6.746416374514 -0.097714003614 -1.243929585671 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.766631502766 -3.347822228256 -1.551151229766 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 -1.157660449231 -2.018202247591 -1.909033731034 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 -2.587245599368 0.814907696132 -1.447304440623 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 -5.166405267224 0.510507074816 -0.536934181918 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 351.2264873262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_endo_irc_prods_opt.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) = -0.340880979040E-01 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 2 1PX -0.00322 -0.02632 -0.00756 -0.05053 -0.03510 3 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 4 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 5 2 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 6 1PX -0.05909 0.01478 -0.15980 -0.05484 -0.11657 7 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 8 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 9 3 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 10 1PX -0.07403 0.06128 -0.08509 -0.13130 -0.07639 11 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 12 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 13 4 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 14 1PX -0.06385 0.00892 -0.05182 -0.14817 -0.02925 15 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 16 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 17 5 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 18 1PX -0.01906 -0.09729 -0.08572 -0.03626 0.06454 19 1PY -0.08809 0.05442 -0.02947 -0.08457 0.06841 20 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 21 6 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 22 1PX 0.02100 -0.05278 -0.02047 0.02673 -0.01939 23 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 24 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 25 7 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 26 8 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 27 9 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 28 10 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 29 11 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 30 1PX -0.02878 0.03201 0.06469 -0.01052 -0.08161 31 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 32 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 33 12 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 34 13 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 35 14 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 36 1PX -0.03465 0.07585 0.05063 0.09909 0.09131 37 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 38 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 39 15 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 40 16 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 41 17 O 1S 0.30180 -0.20407 0.59898 -0.29475 0.33258 42 1PX 0.00402 -0.12759 0.06046 -0.04014 -0.06341 43 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 44 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01496 45 18 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 46 1PX -0.08337 -0.28343 0.07701 0.04394 0.16378 47 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 48 1PZ 0.16694 0.05746 -0.05581 0.06087 -0.00884 49 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 50 1D+1 -0.01771 -0.03897 -0.00027 0.01642 0.01567 51 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 52 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 53 1D-2 -0.00323 0.01223 -0.02175 0.00748 -0.01317 54 19 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 55 1PX 0.22868 0.20497 -0.02712 -0.02811 -0.02795 56 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 57 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 2 1PX 0.04012 -0.11783 0.02916 -0.04022 0.01297 3 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 4 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 5 2 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 6 1PX -0.07887 -0.10307 0.06627 0.00961 -0.18830 7 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 8 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 9 3 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 10 1PX -0.15767 0.24772 -0.08041 -0.08796 0.09505 11 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 12 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 13 4 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 14 1PX 0.14670 0.18740 0.07824 0.05657 -0.16082 15 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 16 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 17 5 C 1S -0.27641 -0.22369 -0.27462 -0.11328 0.12885 18 1PX 0.08633 -0.05706 0.04161 0.16736 0.20625 19 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 20 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 21 6 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 22 1PX 0.03159 -0.02414 0.05198 0.03121 0.09242 23 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 24 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 25 7 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 26 8 H 1S 0.14705 -0.13479 -0.11551 -0.16333 -0.03239 27 9 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 28 10 H 1S -0.06128 0.17648 -0.14310 0.09846 -0.19451 29 11 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 30 1PX -0.01246 0.06670 0.01653 -0.02791 -0.19161 31 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 32 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 33 12 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 34 13 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 35 14 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 36 1PX 0.02444 0.06895 -0.06561 -0.11171 0.22108 37 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 38 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 39 15 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 40 16 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 41 17 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 42 1PX 0.11513 -0.15460 -0.21129 0.02746 -0.07187 43 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 44 1PZ 0.07868 -0.06875 -0.03667 -0.06881 -0.00430 45 18 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 46 1PX -0.16887 -0.03472 0.10901 -0.10080 -0.00107 47 1PY 0.01820 -0.13262 -0.11651 -0.06664 0.01444 48 1PZ -0.03874 -0.08170 -0.07736 -0.07577 -0.00505 49 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 50 1D+1 -0.02123 -0.01483 0.00219 -0.01821 0.00637 51 1D-1 -0.01634 0.00044 0.00565 -0.00819 0.00364 52 1D+2 0.02558 -0.01898 -0.02349 0.01422 0.00061 53 1D-2 0.01060 -0.01613 -0.02072 -0.00411 0.00954 54 19 O 1S 0.27959 0.00281 -0.28155 0.32029 0.14415 55 1PX -0.01297 -0.00863 0.08991 -0.11358 -0.08424 56 1PY 0.00528 -0.03294 -0.03129 -0.02777 -0.00531 57 1PZ -0.02135 -0.01559 -0.04910 0.00225 0.01447 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 1 1 C 1S -0.08083 0.02115 0.14424 0.08260 -0.01878 2 1PX -0.01899 0.14121 0.00184 -0.15213 0.05471 3 1PY 0.25495 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0.00000 1.14181 38 1PZ 0.00000 0.00000 1.01453 39 15 H 1S 0.00000 0.00000 0.00000 0.84058 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84101 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 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 41 42 43 44 45 41 17 O 1S 1.87966 42 1PX 0.00000 1.57570 43 1PY 0.00000 0.00000 1.55202 44 1PZ 0.00000 0.00000 0.00000 1.56532 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.85309 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 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 46 47 48 49 50 46 1PX 0.73960 47 1PY 0.00000 0.81735 48 1PZ 0.00000 0.00000 1.03851 49 1D 0 0.00000 0.00000 0.00000 0.04855 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.09433 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 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 0.02514 52 1D+2 0.00000 0.08312 53 1D-2 0.00000 0.00000 0.11280 54 19 O 1S 0.00000 0.00000 0.00000 1.88290 55 1PX 0.00000 0.00000 0.00000 0.00000 1.34887 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 1.68104 57 1PZ 0.00000 1.74679 Gross orbital populations: 1 1 1 C 1S 1.12567 2 1PX 1.05460 3 1PY 1.05705 4 1PZ 1.03199 5 2 C 1S 1.09977 6 1PX 0.84780 7 1PY 1.01796 8 1PZ 0.87284 9 3 C 1S 1.11194 10 1PX 0.97879 11 1PY 0.97446 12 1PZ 0.98225 13 4 C 1S 1.08865 14 1PX 0.92467 15 1PY 0.94867 16 1PZ 0.94771 17 5 C 1S 1.13461 18 1PX 1.06556 19 1PY 1.11641 20 1PZ 1.10627 21 6 C 1S 1.11027 22 1PX 0.97525 23 1PY 0.95439 24 1PZ 1.02210 25 7 H 1S 0.83068 26 8 H 1S 0.85071 27 9 H 1S 0.81849 28 10 H 1S 0.84560 29 11 C 1S 1.12111 30 1PX 1.11305 31 1PY 1.07411 32 1PZ 1.07628 33 12 H 1S 0.83819 34 13 H 1S 0.83486 35 14 C 1S 1.12098 36 1PX 1.04353 37 1PY 1.14181 38 1PZ 1.01453 39 15 H 1S 0.84058 40 16 H 1S 0.84101 41 17 O 1S 1.87966 42 1PX 1.57570 43 1PY 1.55202 44 1PZ 1.56532 45 18 S 1S 1.85309 46 1PX 0.73960 47 1PY 0.81735 48 1PZ 1.03851 49 1D 0 0.04855 50 1D+1 0.09433 51 1D-1 0.02514 52 1D+2 0.08312 53 1D-2 0.11280 54 19 O 1S 1.88290 55 1PX 1.34887 56 1PY 1.68104 57 1PZ 1.74679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062008 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 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850706 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838194 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 0.834863 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320848 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840579 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841006 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572709 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812493 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 6.659602 Mulliken charges: 1 1 C -0.269315 2 C 0.161631 3 C -0.047431 4 C 0.090303 5 C -0.422856 6 C -0.062008 7 H 0.169317 8 H 0.149294 9 H 0.181509 10 H 0.154399 11 C -0.384550 12 H 0.161806 13 H 0.165137 14 C -0.320848 15 H 0.159421 16 H 0.158994 17 O -0.572709 18 S 1.187507 19 O -0.659602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099998 2 C 0.310925 3 C -0.047431 4 C 0.090303 5 C -0.241346 6 C 0.092391 11 C -0.057606 14 C -0.002433 17 O -0.572709 18 S 1.187507 19 O -0.659602 APT charges: 1 1 C -0.387702 2 C 0.368123 3 C -0.057781 4 C 0.227688 5 C -0.587319 6 C 0.005143 7 H 0.204253 8 H 0.105456 9 H 0.174033 10 H 0.172483 11 C -0.514758 12 H 0.210540 13 H 0.186285 14 C -0.411256 15 H 0.174688 16 H 0.206537 17 O -0.777551 18 S 1.476253 19 O -0.775104 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183448 2 C 0.473579 3 C -0.057781 4 C 0.227688 5 C -0.413285 6 C 0.177626 11 C -0.117933 14 C -0.030031 17 O -0.777551 18 S 1.476253 19 O -0.775104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264873262D+02 E-N=-6.304227971914D+02 KE=-3.450288715475D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417372 22 O -0.474128 -0.393865 23 O -0.455969 -0.424270 24 O -0.436567 -0.417050 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141402 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160629 38 V 0.126667 -0.216766 39 V 0.130980 -0.218811 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243539 44 V 0.194562 -0.178989 45 V 0.198108 -0.200293 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218998 51 V 0.213821 -0.220638 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288715475D+01 Exact polarizability: 118.140 -7.060 107.593 -5.891 8.024 57.159 Approx polarizability: 88.057 -8.803 85.171 -7.798 8.351 44.199 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 --- -0.6200 -0.2295 -0.1788 0.6658 0.9582 1.2902 Low frequencies --- 61.5194 114.7519 173.0967 Diagonal vibrational polarizability: 21.1069431 26.0207299 22.2791054 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 -- 61.5194 114.7519 173.0967 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 2 6 0.01 -0.01 0.09 -0.03 0.06 -0.05 0.03 0.00 -0.10 3 6 -0.03 0.02 -0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 4 6 0.01 0.01 0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 5 6 -0.02 0.02 -0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.12 6 6 -0.03 0.07 0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 7 1 0.04 0.09 0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 8 1 0.03 -0.02 0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 9 1 -0.05 0.03 -0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 10 1 -0.04 0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 11 6 0.09 -0.01 0.26 0.22 -0.05 0.19 0.06 0.01 0.18 12 1 0.11 -0.03 0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 13 1 0.13 -0.02 0.36 0.28 -0.13 0.36 0.11 0.03 0.30 14 6 -0.10 0.06 -0.30 0.02 -0.08 0.06 0.10 0.02 0.21 15 1 -0.13 0.08 -0.45 0.06 -0.12 0.08 0.12 0.03 0.37 16 1 -0.13 0.07 -0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 17 8 -0.02 -0.10 0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 18 16 0.03 -0.05 -0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 19 8 0.00 0.02 -0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 4 5 6 A A A Frequencies -- 217.1314 288.5258 300.3964 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7619 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.04 0.05 0.07 0.00 0.06 0.08 0.02 0.05 2 6 -0.07 0.04 -0.06 0.14 0.01 0.09 0.01 0.01 0.03 3 6 -0.04 0.00 -0.07 0.18 -0.08 0.10 0.04 -0.01 0.02 4 6 -0.01 0.01 -0.04 0.02 -0.11 0.03 0.00 -0.02 -0.01 5 6 0.00 0.02 0.06 -0.03 -0.04 -0.03 -0.03 -0.03 -0.04 6 6 0.23 0.03 0.11 -0.08 -0.02 -0.02 0.06 0.02 0.03 7 1 0.36 0.05 0.10 0.13 0.01 0.10 0.20 0.04 0.10 8 1 -0.13 0.03 -0.10 0.01 0.00 0.02 -0.04 0.00 0.03 9 1 0.05 0.02 0.10 0.08 -0.01 -0.03 -0.05 -0.03 -0.06 10 1 0.47 0.04 0.23 -0.22 -0.03 -0.08 0.15 0.06 0.07 11 6 0.06 -0.03 0.05 0.12 -0.19 -0.07 -0.19 0.11 0.08 12 1 0.13 -0.03 0.12 0.20 -0.11 -0.26 -0.41 0.03 0.10 13 1 0.06 -0.07 0.04 0.15 -0.35 0.01 -0.16 0.34 0.16 14 6 -0.03 -0.10 0.08 0.16 0.06 -0.11 -0.04 -0.25 -0.04 15 1 0.04 -0.17 0.15 0.06 0.16 -0.22 0.09 -0.42 -0.16 16 1 -0.09 -0.13 0.13 0.23 0.10 -0.16 -0.27 -0.33 0.01 17 8 -0.13 0.05 0.05 0.23 0.23 0.03 0.12 0.09 -0.07 18 16 -0.03 0.13 0.05 -0.20 -0.03 0.06 -0.02 -0.01 -0.03 19 8 -0.11 -0.29 -0.34 -0.29 0.11 -0.15 -0.01 0.05 0.02 7 8 9 A A A Frequencies -- 349.0635 362.3154 394.3631 Red. masses -- 3.9286 4.6307 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4719 12.1472 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 2 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 3 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 4 6 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 5 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 6 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 7 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 8 1 -0.09 -0.05 0.06 0.21 0.10 0.00 0.09 0.08 -0.08 9 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 10 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 11 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 12 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 13 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 14 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 15 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 16 1 0.03 0.17 -0.01 -0.29 -0.20 0.01 -0.37 -0.13 -0.05 17 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 18 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 19 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 10 11 12 A A A Frequencies -- 445.7068 470.3733 529.7507 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 2 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 3 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 0.07 0.04 -0.13 4 6 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 5 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 6 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 7 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 8 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 9 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 10 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 11 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 12 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 13 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 14 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 15 1 0.06 0.01 0.21 0.18 -0.08 0.47 0.15 -0.06 0.02 16 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 17 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 18 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 19 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 13 14 15 A A A Frequencies -- 560.0042 609.5823 615.3925 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2853 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.10 0.00 -0.02 -0.07 -0.03 -0.03 0.06 2 6 -0.11 -0.07 0.03 0.07 -0.09 0.00 -0.03 0.04 0.03 3 6 -0.10 -0.06 0.01 -0.04 -0.02 0.01 -0.03 0.02 -0.10 4 6 0.16 0.02 0.03 -0.05 -0.02 0.03 -0.01 0.02 -0.10 5 6 0.15 -0.02 -0.01 -0.03 0.12 -0.01 0.01 -0.06 -0.01 6 6 -0.06 -0.02 -0.07 0.09 0.03 -0.12 -0.02 -0.02 0.04 7 1 0.32 0.04 0.26 -0.22 0.02 -0.06 -0.06 -0.05 0.01 8 1 -0.19 -0.08 0.00 0.00 -0.07 -0.11 -0.07 0.03 0.02 9 1 0.17 -0.01 -0.02 -0.05 0.10 -0.01 0.02 -0.06 0.00 10 1 -0.27 0.02 -0.17 0.12 -0.02 -0.08 -0.09 0.02 0.00 11 6 0.05 0.11 -0.01 -0.05 -0.04 0.01 0.02 0.01 0.00 12 1 0.00 0.01 0.34 0.14 -0.09 0.45 -0.11 0.05 -0.29 13 1 -0.10 0.37 -0.36 -0.23 0.00 -0.44 0.17 -0.03 0.39 14 6 -0.08 0.05 0.03 -0.04 -0.01 0.01 0.00 0.01 0.01 15 1 -0.18 0.19 0.17 0.05 -0.07 0.40 0.15 -0.08 0.60 16 1 0.08 0.13 -0.07 -0.15 0.06 -0.38 -0.11 0.10 -0.48 17 8 0.00 0.06 -0.08 0.03 0.10 0.14 0.00 0.09 0.03 18 16 -0.01 -0.04 0.01 0.01 -0.03 -0.01 0.02 -0.04 0.00 19 8 -0.03 0.00 -0.03 0.02 0.00 0.00 0.02 0.00 -0.01 16 17 18 A A A Frequencies -- 629.4944 699.5870 752.8091 Red. masses -- 2.6792 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3100 41.8992 4.2596 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 2 6 -0.03 0.02 -0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 3 6 -0.01 -0.03 0.01 -0.09 -0.03 -0.12 0.11 -0.07 0.35 4 6 0.00 -0.02 0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 5 6 0.04 0.06 0.08 0.13 0.15 0.23 0.06 0.07 0.15 6 6 0.00 0.02 -0.02 0.04 0.02 0.01 0.00 0.00 0.05 7 1 0.02 0.02 -0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 8 1 -0.20 0.04 -0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 9 1 0.02 0.06 0.02 0.25 0.12 0.34 0.19 0.05 0.26 10 1 -0.11 -0.09 -0.04 -0.31 -0.21 -0.08 -0.31 -0.19 -0.05 11 6 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 12 1 -0.19 0.02 -0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 13 1 0.10 -0.02 0.32 0.12 0.04 0.37 0.03 0.07 0.06 14 6 -0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 15 1 -0.17 0.13 -0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 16 1 0.17 -0.06 0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 17 8 -0.12 0.19 0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 18 16 0.04 -0.12 -0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 19 8 0.05 -0.01 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6465 841.1118 860.3335 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3631 4.8999 7.3608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 2 6 -0.08 -0.08 0.02 -0.08 0.13 0.11 0.01 0.13 0.01 3 6 0.07 -0.04 -0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 4 6 -0.02 0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 5 6 -0.06 0.13 0.10 0.04 0.13 0.01 0.09 0.03 0.02 6 6 -0.06 -0.03 -0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 7 1 0.51 0.09 0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 8 1 -0.14 -0.10 0.04 -0.03 0.15 0.08 0.22 0.17 0.02 9 1 -0.07 0.07 0.23 0.04 0.11 0.09 0.34 0.06 0.12 10 1 0.48 -0.01 0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 11 6 0.02 0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 12 1 0.16 0.15 -0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 13 1 0.04 -0.05 0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 14 6 0.12 -0.04 -0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 15 1 0.13 -0.03 0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 16 1 0.21 -0.01 -0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 17 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 18 16 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1072 947.8030 965.3816 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6675 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 2 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 3 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 4 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 5 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 6 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 7 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 8 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 9 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 10 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 11 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 12 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 13 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 14 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 15 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 16 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 17 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 18 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.2299 1030.3092 1041.7786 Red. masses -- 3.5217 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1035 35.1279 108.4679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 2 6 0.29 -0.11 0.15 -0.01 0.00 0.00 -0.02 0.01 0.01 3 6 -0.01 0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 4 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 -0.01 5 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 6 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 -0.01 -0.04 8 1 0.52 0.07 -0.03 -0.02 0.00 0.00 -0.06 -0.03 0.11 9 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 0.03 -0.02 0.08 10 1 0.09 0.07 0.03 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 11 6 0.03 -0.03 0.01 0.06 -0.02 0.15 0.02 0.00 0.04 12 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 -0.07 0.03 -0.19 13 1 -0.01 0.11 -0.05 -0.24 0.09 -0.61 -0.07 0.03 -0.19 14 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 0.04 -0.02 0.15 15 1 -0.20 0.16 0.04 0.06 -0.04 0.20 -0.15 0.10 -0.63 16 1 0.18 0.06 -0.15 0.05 -0.04 0.20 -0.19 0.10 -0.62 17 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 18 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4483 1076.7636 1086.2637 Red. masses -- 1.7458 4.2553 1.6084 Frc consts -- 1.1764 2.9068 1.1182 IR Inten -- 36.4396 180.4253 53.6582 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 2 6 -0.03 0.05 0.14 0.00 0.04 0.06 -0.01 -0.01 -0.07 3 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 4 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 5 6 -0.03 -0.08 0.00 0.06 0.07 0.02 -0.06 -0.05 -0.02 6 6 0.05 0.00 -0.09 -0.03 -0.04 0.02 0.02 0.03 -0.01 7 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.15 0.19 8 1 -0.24 -0.19 0.70 -0.15 -0.01 0.04 0.00 0.06 -0.26 9 1 -0.04 -0.21 0.37 -0.23 0.21 -0.65 0.27 -0.21 0.75 10 1 0.05 -0.33 0.00 0.09 -0.20 0.11 -0.07 0.27 -0.12 11 6 0.00 0.00 -0.02 -0.04 0.01 0.04 0.02 -0.01 -0.02 12 1 0.02 -0.01 0.06 0.10 0.08 -0.10 -0.05 -0.05 0.08 13 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 14 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 15 1 0.07 -0.05 0.10 0.06 -0.05 -0.02 -0.05 0.05 -0.01 16 1 -0.05 -0.03 0.10 -0.13 -0.02 0.01 0.09 0.02 -0.02 17 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 18 16 0.01 0.00 0.00 0.17 0.02 -0.05 0.06 -0.01 -0.02 19 8 -0.01 0.00 0.00 -0.34 -0.04 0.11 -0.12 -0.01 0.04 31 32 33 A A A Frequencies -- 1115.4254 1146.6065 1192.4117 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1244 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 2 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 3 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 4 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 5 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 6 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 0.00 -0.06 -0.09 8 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.35 9 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 10 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 11 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 12 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 13 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 14 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 15 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 16 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 17 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 18 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.2812 1230.0017 1262.9238 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0860 8.1100 42.6330 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 2 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 3 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 4 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 5 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 6 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 7 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 8 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 9 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 10 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 11 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 12 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 13 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 14 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 15 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 16 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 17 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 18 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 19 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.2795 1313.6125 1330.6805 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1882 2.5010 1.2595 IR Inten -- 13.9235 7.3890 18.6837 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 2 6 -0.05 0.00 0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 3 6 0.03 0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 4 6 0.10 -0.06 -0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 5 6 -0.03 0.10 -0.02 -0.10 -0.04 0.09 0.05 0.02 -0.04 6 6 -0.02 -0.13 0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 7 1 -0.19 0.29 0.35 0.15 -0.26 -0.32 -0.01 0.02 0.02 8 1 -0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 9 1 -0.16 0.00 0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 10 1 -0.07 0.63 -0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 11 6 -0.02 0.02 0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 12 1 -0.09 -0.04 0.04 0.01 0.00 0.00 0.46 0.17 -0.16 13 1 -0.02 -0.29 -0.04 0.00 -0.26 -0.03 -0.01 0.57 0.08 14 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 15 1 -0.16 0.20 0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 16 1 -0.16 -0.05 0.03 -0.35 -0.13 0.07 -0.39 -0.16 0.08 17 8 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 18 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1956 1734.3112 1790.8077 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4849 12.5757 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.17 0.52 0.21 0.00 0.01 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.04 0.00 0.01 -0.01 -0.01 3 6 -0.01 0.11 0.02 0.01 0.01 0.00 -0.24 0.00 0.07 4 6 0.07 -0.09 -0.04 0.00 -0.02 0.00 0.37 0.53 -0.08 5 6 -0.01 0.03 0.00 -0.01 0.05 0.01 -0.05 -0.02 0.02 6 6 0.00 0.00 0.01 0.15 -0.55 -0.12 -0.01 -0.02 0.00 7 1 0.00 -0.01 0.00 0.05 0.22 -0.22 0.00 0.01 -0.01 8 1 -0.15 -0.06 0.04 0.07 0.09 -0.19 -0.02 -0.03 -0.01 9 1 -0.16 -0.06 0.07 0.07 0.08 -0.22 0.10 0.04 -0.05 10 1 -0.01 0.04 -0.01 0.11 -0.02 -0.30 0.00 0.02 0.00 11 6 -0.05 -0.04 0.01 0.00 0.01 0.00 -0.29 -0.43 0.06 12 1 0.47 0.17 -0.16 0.00 0.01 0.00 0.10 -0.25 -0.08 13 1 -0.02 0.37 0.06 0.00 -0.01 0.00 -0.26 0.01 0.10 14 6 -0.07 0.00 0.02 -0.01 0.00 0.00 0.20 -0.05 -0.06 15 1 0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 16 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 17 8 0.00 0.00 0.00 -0.01 0.01 -0.01 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 43 44 45 A A A Frequencies -- 1804.9760 2706.3468 2719.9505 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4960 41.6750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 3 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 8 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 9 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 10 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 11 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 12 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 13 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 14 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 16 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 17 8 -0.01 0.00 -0.01 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 -- 2723.7961 2728.9466 2756.4582 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1013 70.6764 107.4333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 7 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.34 -0.22 8 1 -0.02 0.09 0.03 -0.01 0.03 0.01 0.00 0.00 0.00 9 1 -0.03 0.09 0.03 0.08 -0.25 -0.09 -0.03 0.09 0.03 10 1 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 11 6 0.01 -0.01 -0.01 -0.06 0.04 0.03 0.00 0.00 0.00 12 1 -0.03 0.11 0.03 0.17 -0.59 -0.14 0.00 -0.01 0.00 13 1 -0.13 -0.01 0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 14 6 -0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 15 1 0.56 0.43 -0.07 0.11 0.08 -0.01 0.00 0.00 0.00 16 1 -0.22 0.61 0.16 -0.05 0.13 0.04 0.00 0.01 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 49 50 51 A A A Frequencies -- 2773.3574 2781.2635 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5661 176.4929 145.1152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 8 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 9 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 10 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 11 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 12 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 13 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 14 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 15 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 16 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 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 -- 1083.810221841.481122089.15271 X 0.99940 0.01031 -0.03311 Y -0.01006 0.99992 0.00783 Z 0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138765D-45 -45.857719 -105.591299 Total V=0 0.100061D+17 16.000265 36.841972 Vib (Bot) 0.221756D-59 -59.654125 -137.358698 Vib (Bot) 1 0.335611D+01 0.525836 1.210783 Vib (Bot) 2 0.178298D+01 0.251147 0.578288 Vib (Bot) 3 0.116305D+01 0.065600 0.151049 Vib (Bot) 4 0.912075D+00 -0.039969 -0.092033 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.637000 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413310 -0.951682 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520044 -1.197445 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159904D+03 2.203859 5.074573 Vib (V=0) 1 0.389315D+01 0.590301 1.359219 Vib (V=0) 2 0.235176D+01 0.371394 0.855166 Vib (V=0) 3 0.176598D+01 0.246985 0.568703 Vib (V=0) 4 0.154014D+01 0.187559 0.431870 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010304 -0.000009786 -0.000004538 2 6 0.000018965 0.000011588 0.000011750 3 6 -0.000001666 -0.000003762 -0.000004719 4 6 0.000000514 -0.000004645 -0.000006061 5 6 0.000003547 -0.000006680 0.000028503 6 6 0.000005742 0.000017893 -0.000012810 7 1 0.000000698 0.000002438 -0.000000763 8 1 0.000001478 -0.000000640 -0.000002719 9 1 -0.000000440 -0.000000579 -0.000002486 10 1 -0.000003242 -0.000002482 0.000002367 11 6 0.000006237 0.000001803 0.000005015 12 1 -0.000001416 0.000001918 -0.000000730 13 1 -0.000000938 0.000001187 -0.000002402 14 6 -0.000006077 0.000001855 -0.000003737 15 1 -0.000000227 -0.000000724 0.000001846 16 1 0.000000810 -0.000000910 0.000003304 17 8 -0.000017069 0.000001912 -0.000000966 18 16 -0.000019549 -0.000014846 -0.000003554 19 8 0.000022937 0.000004459 -0.000007302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028503 RMS 0.000008427 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024475 RMS 0.000003858 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007238 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R2 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R3 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R4 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R5 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R6 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R9 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R10 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R11 2.82305 -0.00001 0.00000 -0.00008 -0.00008 2.82298 R12 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R13 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R14 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R15 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R16 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R19 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R20 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 A1 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A2 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A3 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A4 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A5 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A6 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A7 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A8 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A9 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A10 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A11 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A12 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A13 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A14 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A17 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A18 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A19 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A20 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A21 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A22 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A23 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A24 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A25 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A26 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A31 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A32 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A33 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A34 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 D1 0.91329 0.00000 0.00000 -0.00010 -0.00010 0.91319 D2 -3.10949 0.00000 0.00000 -0.00005 -0.00005 -3.10953 D3 -1.09565 -0.00001 0.00000 -0.00014 -0.00014 -1.09579 D4 -2.25702 0.00000 0.00000 -0.00010 -0.00010 -2.25712 D5 0.00339 0.00000 0.00000 -0.00005 -0.00005 0.00335 D6 2.01723 0.00000 0.00000 -0.00014 -0.00014 2.01709 D7 0.00165 0.00000 0.00000 0.00003 0.00003 0.00167 D8 3.10259 0.00000 0.00000 -0.00007 -0.00007 3.10252 D9 -3.10904 0.00000 0.00000 0.00002 0.00002 -3.10901 D10 -0.00809 0.00000 0.00000 -0.00007 -0.00007 -0.00817 D11 -0.94720 0.00000 0.00000 0.00008 0.00008 -0.94712 D12 2.18689 0.00000 0.00000 0.00001 0.00001 2.18690 D13 3.07083 0.00000 0.00000 0.00000 0.00000 3.07082 D14 -0.07828 0.00000 0.00000 -0.00007 -0.00007 -0.07835 D15 1.09412 0.00000 0.00000 0.00002 0.00002 1.09414 D16 -2.05498 0.00000 0.00000 -0.00005 -0.00005 -2.05503 D17 0.92470 0.00000 0.00000 0.00022 0.00022 0.92492 D18 -1.10931 0.00000 0.00000 0.00015 0.00015 -1.10916 D19 3.06604 0.00000 0.00000 0.00017 0.00017 3.06622 D20 0.10878 0.00000 0.00000 0.00000 0.00000 0.10879 D21 -3.02034 0.00000 0.00000 0.00000 0.00000 -3.02035 D22 -3.02501 0.00000 0.00000 0.00008 0.00008 -3.02493 D23 0.12905 0.00000 0.00000 0.00007 0.00007 0.12912 D24 -3.13192 0.00000 0.00000 0.00005 0.00005 -3.13187 D25 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D26 0.00110 0.00000 0.00000 -0.00003 -0.00003 0.00107 D27 -3.13962 0.00000 0.00000 -0.00012 -0.00012 -3.13974 D28 0.78912 0.00000 0.00000 -0.00008 -0.00008 0.78904 D29 3.04620 0.00000 0.00000 0.00007 0.00007 3.04627 D30 -1.15232 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D31 -2.36460 0.00000 0.00000 -0.00008 -0.00008 -2.36468 D32 -0.10753 0.00000 0.00000 0.00008 0.00008 -0.10745 D33 1.97714 0.00000 0.00000 -0.00001 -0.00001 1.97713 D34 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D35 -0.00203 0.00000 0.00000 0.00009 0.00009 -0.00194 D36 0.01954 0.00000 0.00000 0.00000 0.00000 0.01953 D37 -3.12998 0.00000 0.00000 0.00008 0.00008 -3.12989 D38 -0.88466 0.00000 0.00000 0.00007 0.00007 -0.88459 D39 2.29474 0.00000 0.00000 0.00016 0.00016 2.29490 D40 3.13907 0.00000 0.00000 -0.00007 -0.00007 3.13901 D41 0.03529 0.00000 0.00000 0.00002 0.00002 0.03532 D42 1.04247 0.00000 0.00000 -0.00003 -0.00003 1.04244 D43 -2.06131 0.00000 0.00000 0.00006 0.00006 -2.06125 D44 1.02079 0.00000 0.00000 0.00013 0.00013 1.02091 D45 3.02664 0.00000 0.00000 0.00016 0.00016 3.02680 D46 -1.00790 0.00000 0.00000 0.00010 0.00010 -1.00780 D47 0.99796 0.00000 0.00000 0.00013 0.00013 0.99809 D48 -3.13908 0.00000 0.00000 0.00008 0.00008 -3.13900 D49 -1.13322 0.00000 0.00000 0.00011 0.00011 -1.13311 D50 0.06847 0.00000 0.00000 -0.00019 -0.00019 0.06828 D51 -1.86684 0.00000 0.00000 -0.00019 -0.00019 -1.86703 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.262942D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R5 R(2,8) 1.108 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,18) 1.8808 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0838 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0798 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0808 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1134 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.1182 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.7454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.9652 -DE/DX = 0.0 ! ! A6 A(1,2,17) 109.0028 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.475 -DE/DX = 0.0 ! ! A8 A(3,2,17) 106.1415 -DE/DX = 0.0 ! ! A9 A(8,2,17) 103.2986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9343 -DE/DX = 0.0 ! ! A11 A(2,3,14) 122.4163 -DE/DX = 0.0 ! ! A12 A(4,3,14) 125.6478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6318 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8457 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5186 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1861 -DE/DX = 0.0 ! ! A17 A(4,5,9) 113.6192 -DE/DX = 0.0 ! ! A18 A(4,5,18) 103.0452 -DE/DX = 0.0 ! ! A19 A(6,5,9) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,18) 104.3265 -DE/DX = 0.0 ! ! A21 A(9,5,18) 110.3841 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1358 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.2338 -DE/DX = 0.0 ! ! A24 A(5,6,10) 118.5908 -DE/DX = 0.0 ! ! A25 A(4,11,12) 123.6929 -DE/DX = 0.0 ! ! A26 A(4,11,13) 123.4292 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.8765 -DE/DX = 0.0 ! ! A28 A(3,14,15) 123.5851 -DE/DX = 0.0 ! ! A29 A(3,14,16) 123.4164 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.9984 -DE/DX = 0.0 ! ! A31 A(2,17,18) 117.0874 -DE/DX = 0.0 ! ! A32 A(5,18,17) 96.6843 -DE/DX = 0.0 ! ! A33 A(5,18,19) 106.6462 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.5746 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.3277 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -178.1604 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -62.7759 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -129.3175 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.1944 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 115.5789 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 177.7654 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.1348 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.2704 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 125.2994 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 175.9453 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) -4.4848 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 62.6886 -DE/DX = 0.0 ! ! D16 D(17,2,3,14) -117.7416 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 52.9814 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) -63.5586 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) 175.6714 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 6.2328 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -173.0529 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) -173.3203 -DE/DX = 0.0 ! ! D23 D(14,3,4,11) 7.3939 -DE/DX = 0.0 ! ! D24 D(2,3,14,15) -179.446 -DE/DX = 0.0 ! ! D25 D(2,3,14,16) 0.6043 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) 0.0629 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -179.8868 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 45.2134 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 174.5344 -DE/DX = 0.0 ! ! D30 D(3,4,5,18) -66.0232 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -135.4818 -DE/DX = 0.0 ! ! D32 D(11,4,5,9) -6.1608 -DE/DX = 0.0 ! ! D33 D(11,4,5,18) 113.2816 -DE/DX = 0.0 ! ! D34 D(3,4,11,12) -179.6625 -DE/DX = 0.0 ! ! D35 D(3,4,11,13) -0.1163 -DE/DX = 0.0 ! ! D36 D(5,4,11,12) 1.1193 -DE/DX = 0.0 ! ! D37 D(5,4,11,13) -179.3345 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.6873 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) 131.4791 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 179.8557 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 2.0221 -DE/DX = 0.0 ! ! D42 D(18,5,6,1) 59.7291 -DE/DX = 0.0 ! ! D43 D(18,5,6,10) -118.1046 -DE/DX = 0.0 ! ! D44 D(4,5,18,17) 58.4867 -DE/DX = 0.0 ! ! D45 D(4,5,18,19) 173.4137 -DE/DX = 0.0 ! ! D46 D(6,5,18,17) -57.7482 -DE/DX = 0.0 ! ! D47 D(6,5,18,19) 57.1788 -DE/DX = 0.0 ! ! D48 D(9,5,18,17) -179.8558 -DE/DX = 0.0 ! ! D49 D(9,5,18,19) -64.9288 -DE/DX = 0.0 ! ! D50 D(2,17,18,5) 3.9229 -DE/DX = 0.0 ! ! 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A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. 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 Tue Feb 20 15:24:36 2018.