Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2764. 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 17-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\che letropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=120,19=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; ----------------------------------------------- exercise3_cheletropic_exo_TS_minimum_pm6_trial1 ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.57216 -0.199 0.86043 C -0.12639 -0.199 0.86043 C 0.5723 0.99144 0.86043 C -0.15419 2.19392 0.86056 C -1.54416 2.19392 0.86068 C -2.27071 0.99146 0.86068 C -1.99917 -1.59272 0.8602 C 0.30059 -1.59256 0.86029 H 1.67109 1.00797 0.86029 H 0.39177 3.14917 0.86058 H -2.09016 3.14913 0.86092 H -3.36947 1.00816 0.86089 S -0.84191 -1.77708 -1.23426 O -2.21697 -2.14939 -1.59526 O 0.20483 -2.99411 -1.69476 H 1.34331 -1.83263 0.86026 H -0.42867 -2.37555 0.86021 H -1.26989 -2.3757 0.86007 H -3.04189 -1.8328 0.86016 Add virtual bond connecting atoms H17 and S13 Dist= 4.19D+00. Add virtual bond connecting atoms H18 and S13 Dist= 4.19D+00. The following ModRedundant input section has been read: B 8 13 F B 7 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 2.4 Frozen ! ! R14 R(7,18) 1.07 estimate D2E/DX2 ! ! R15 R(7,19) 1.07 estimate D2E/DX2 ! ! R16 R(8,13) 2.393 Frozen ! ! R17 R(8,16) 1.07 estimate D2E/DX2 ! ! R18 R(8,17) 1.07 estimate D2E/DX2 ! ! R19 R(13,14) 1.4696 estimate D2E/DX2 ! ! R20 R(13,15) 1.67 estimate D2E/DX2 ! ! R21 R(13,17) 2.2171 estimate D2E/DX2 ! ! R22 R(13,18) 2.2199 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,18) 120.0 estimate D2E/DX2 ! ! A20 A(1,7,19) 120.0 estimate D2E/DX2 ! ! A21 A(18,7,19) 120.0 estimate D2E/DX2 ! ! A22 A(2,8,16) 120.0 estimate D2E/DX2 ! ! A23 A(2,8,17) 120.0 estimate D2E/DX2 ! ! A24 A(16,8,17) 120.0 estimate D2E/DX2 ! ! A25 A(14,13,15) 109.5183 estimate D2E/DX2 ! ! A26 A(14,13,17) 109.7589 estimate D2E/DX2 ! ! A27 A(14,13,18) 89.0284 estimate D2E/DX2 ! ! A28 A(15,13,17) 86.9593 estimate D2E/DX2 ! ! A29 A(15,13,18) 100.6307 estimate D2E/DX2 ! ! A30 A(17,13,18) 21.8579 estimate D2E/DX2 ! ! A31 A(8,17,13) 85.9616 estimate D2E/DX2 ! ! A32 A(7,18,13) 86.2264 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,18) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,7,19) 180.0 estimate D2E/DX2 ! ! D11 D(6,1,7,18) -179.9969 estimate D2E/DX2 ! ! D12 D(6,1,7,19) 0.0031 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D14 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D15 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D16 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D17 D(1,2,8,16) 180.0 estimate D2E/DX2 ! ! D18 D(1,2,8,17) 0.0 estimate D2E/DX2 ! ! D19 D(3,2,8,16) 0.0069 estimate D2E/DX2 ! ! D20 D(3,2,8,17) -179.9931 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D23 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D26 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D27 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D28 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D30 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D31 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D32 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D33 D(1,7,18,13) -71.0055 estimate D2E/DX2 ! ! D34 D(19,7,18,13) 108.9945 estimate D2E/DX2 ! ! D35 D(2,8,17,13) 71.271 estimate D2E/DX2 ! ! D36 D(16,8,17,13) -108.729 estimate D2E/DX2 ! ! D37 D(14,13,17,8) -154.4416 estimate D2E/DX2 ! ! D38 D(15,13,17,8) 95.899 estimate D2E/DX2 ! ! D39 D(18,13,17,8) -135.1524 estimate D2E/DX2 ! ! D40 D(14,13,18,7) -62.969 estimate D2E/DX2 ! ! D41 D(15,13,18,7) -172.6515 estimate D2E/DX2 ! ! D42 D(17,13,18,7) 135.1464 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 106 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572164 -0.199005 0.860432 2 6 0 -0.126385 -0.199005 0.860432 3 6 0 0.572303 0.991435 0.860432 4 6 0 -0.154192 2.193923 0.860562 5 6 0 -1.544155 2.193922 0.860679 6 6 0 -2.270705 0.991457 0.860684 7 6 0 -1.999168 -1.592724 0.860202 8 6 0 0.300592 -1.592564 0.860289 9 1 0 1.671090 1.007968 0.860285 10 1 0 0.391775 3.149165 0.860582 11 1 0 -2.090160 3.149131 0.860917 12 1 0 -3.369467 1.008159 0.860886 13 16 0 -0.841910 -1.777078 -1.234259 14 8 0 -2.216969 -2.149387 -1.595261 15 8 0 0.204832 -2.994110 -1.694763 16 1 0 1.343313 -1.832630 0.860265 17 1 0 -0.428672 -2.375554 0.860209 18 1 0 -1.269893 -2.375704 0.860073 19 1 0 -3.041886 -1.832805 0.860163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 S 2.722373 2.718459 3.748652 4.542035 4.544310 14 O 3.201593 3.768947 4.865720 5.399117 5.034745 15 O 4.183223 3.801492 4.748540 5.794331 6.041930 16 H 3.341967 2.197440 2.927422 4.296004 4.954856 17 H 2.458646 2.197440 3.512630 4.577714 4.703660 18 H 2.197586 2.458786 3.838139 4.703858 4.577849 19 H 2.197586 3.342073 4.586796 4.955130 4.296246 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 S 3.754335 2.400000 2.393008 4.296367 5.493470 14 O 3.987413 2.527175 3.560603 5.578136 6.396200 15 O 5.342597 3.653676 2.915784 4.969388 6.656168 16 H 4.586567 3.351080 1.070000 2.859447 5.071854 17 H 3.837949 1.754788 1.070000 3.982113 5.585307 18 H 3.512748 1.070000 1.754916 4.483148 5.769343 19 H 2.927657 1.070000 3.351101 5.502921 6.050624 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 S 5.496856 4.305313 0.000000 14 O 5.841506 4.163053 1.469600 0.000000 15 O 7.038317 5.943494 1.670000 2.566822 0.000000 16 H 6.050346 5.502761 3.027427 4.336537 3.028753 17 H 5.769115 4.483056 2.217146 3.046061 2.704038 18 H 5.585395 3.982303 2.219853 2.641371 3.014039 19 H 5.072028 2.859788 3.038026 2.609563 4.291556 16 17 18 19 16 H 0.000000 17 H 1.853294 0.000000 18 H 2.669040 0.841221 0.000000 19 H 4.385200 2.668982 1.853294 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 -0.754126 -0.647100 0.598652 2 6 0 -0.744512 0.794462 0.488721 3 6 0 -1.789702 1.455400 -0.124509 4 6 0 -2.855055 0.694960 -0.634927 5 6 0 -2.864352 -0.690940 -0.529136 6 6 0 -1.808745 -1.379298 0.091874 7 6 0 0.472249 -1.031065 1.286665 8 6 0 0.487359 1.261988 1.111801 9 1 0 -1.796907 2.550475 -0.215965 10 1 0 -3.693852 1.210680 -1.125866 11 1 0 -3.710483 -1.263991 -0.936838 12 1 0 -1.830875 -2.475341 0.167739 13 16 0 1.629874 -0.018650 -0.555866 14 8 0 2.119247 -1.403865 -0.593503 15 8 0 2.927208 1.029228 -0.467678 16 1 0 0.706015 2.308868 1.145446 17 1 0 1.173058 0.558334 1.535579 18 1 0 1.167661 -0.280437 1.599493 19 1 0 0.677059 -2.063542 1.478873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9566385 0.7173976 0.6290673 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.425090723167 -1.222841489867 1.131288877692 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.406923924666 1.501314934729 0.923548218351 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 -3.382047116927 2.750307049407 -0.235287802388 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 -5.395272457726 1.313284250474 -1.199838696929 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.412840466879 -1.305687334733 -0.999922850165 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 -3.418031817842 -2.606495055252 0.173616562999 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 C7 Shell 7 SP 6 bf 25 - 28 0.892421479423 -1.948429667041 2.431444429510 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 C8 Shell 8 SP 6 bf 29 - 32 0.920974747611 2.384811822688 2.100999477538 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 H9 Shell 9 S 6 bf 33 - 33 -3.395662180384 4.819699693772 -0.408113997946 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 34 - 34 -6.980368238033 2.287853263901 -2.127578287531 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 H11 Shell 11 S 6 bf 35 - 35 -7.011796524294 -2.388596008223 -1.770367993298 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 H12 Shell 12 S 6 bf 36 - 36 -3.459852519371 -4.677717371166 0.316980658251 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 S13 Shell 13 SPD 6 bf 37 - 45 3.080015863131 -0.035242866165 -1.050434480016 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 O14 Shell 14 SP 6 bf 46 - 49 4.004796072403 -2.652920857957 -1.121557641406 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 O15 Shell 15 SP 6 bf 50 - 53 5.531621105692 1.944959645023 -0.883783748454 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 H16 Shell 16 S 6 bf 54 - 54 1.334175841820 4.363127908534 2.164579603179 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 H17 Shell 17 S 6 bf 55 - 55 2.216758793664 1.055099139068 2.901824099419 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 H18 Shell 18 S 6 bf 56 - 56 2.206558634017 -0.529949610806 3.022604315197 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.279456638761 -3.899528515400 2.794665102209 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0281293743 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=1902639. 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) = 0.220350583923 A.U. after 26 cycles NFock= 25 Conv=0.99D-08 -V/T= 1.0065 ********************************************************************** 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 -- -1.18078 -1.13500 -1.08304 -0.98982 -0.97137 Alpha occ. eigenvalues -- -0.92206 -0.87051 -0.79272 -0.76072 -0.73580 Alpha occ. eigenvalues -- -0.68451 -0.63677 -0.59008 -0.57275 -0.56093 Alpha occ. eigenvalues -- -0.54666 -0.54589 -0.52894 -0.51535 -0.48976 Alpha occ. eigenvalues -- -0.48222 -0.45390 -0.43436 -0.41933 -0.40791 Alpha occ. eigenvalues -- -0.39774 -0.38951 -0.36112 -0.31540 Alpha virt. eigenvalues -- -0.09282 -0.04307 -0.00304 0.00797 0.01851 Alpha virt. eigenvalues -- 0.03549 0.07100 0.11420 0.12243 0.13098 Alpha virt. eigenvalues -- 0.14986 0.15436 0.15490 0.15635 0.17165 Alpha virt. eigenvalues -- 0.18084 0.18133 0.19028 0.19549 0.19693 Alpha virt. eigenvalues -- 0.19785 0.20099 0.20330 0.20339 0.21076 Alpha virt. eigenvalues -- 0.21572 0.23593 0.24249 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18078 -1.13500 -1.08304 -0.98982 -0.97137 1 1 C 1S 0.29811 -0.30861 -0.01886 0.29457 -0.02104 2 1PX 0.06904 0.04334 -0.18884 -0.05960 -0.04453 3 1PY 0.06533 -0.06829 -0.03566 -0.17984 -0.06229 4 1PZ 0.01279 0.02226 -0.09795 -0.01997 -0.01442 5 2 C 1S 0.28461 -0.32585 -0.03314 -0.24940 -0.14475 6 1PX 0.05931 0.03482 -0.19248 0.06290 0.03675 7 1PY -0.07174 0.05958 0.01385 -0.18265 -0.02367 8 1PZ 0.02384 0.01435 -0.09946 0.05343 0.01372 9 3 C 1S 0.11134 -0.24524 0.25035 -0.43723 -0.15014 10 1PX 0.03711 -0.02145 -0.08206 -0.01394 -0.03700 11 1PY -0.05231 0.09900 -0.09360 0.01850 0.00510 12 1PZ 0.02172 -0.01849 -0.03613 -0.00679 -0.02111 13 4 C 1S 0.07307 -0.22248 0.37593 -0.22814 0.01029 14 1PX 0.03505 -0.07263 0.06637 -0.08028 -0.04059 15 1PY -0.01522 0.03999 -0.07129 -0.14112 -0.08054 16 1PZ 0.01930 -0.04178 0.04082 -0.03109 -0.01544 17 5 C 1S 0.07376 -0.22008 0.37700 0.17409 0.16585 18 1PX 0.03627 -0.07208 0.06963 0.08395 0.01671 19 1PY 0.01683 -0.04645 0.07449 -0.15038 -0.03221 20 1PZ 0.01731 -0.03483 0.03089 0.05671 0.01154 21 6 C 1S 0.11787 -0.23670 0.26180 0.43750 0.14413 22 1PX 0.04183 -0.01739 -0.07607 0.03791 -0.04902 23 1PY 0.05450 -0.09952 0.08820 0.01705 0.00396 24 1PZ 0.01474 -0.00211 -0.04820 0.01767 -0.02543 25 7 C 1S 0.29840 -0.12302 -0.25562 0.17360 -0.01756 26 1PX -0.00291 0.06535 -0.01709 -0.07973 0.01380 27 1PY 0.10077 -0.04928 -0.08767 -0.03248 0.00106 28 1PZ -0.05062 0.01345 -0.00678 -0.04315 0.01571 29 8 C 1S 0.26587 -0.15552 -0.27546 -0.15768 0.00171 30 1PX -0.01190 0.05833 -0.01944 0.05589 0.07218 31 1PY -0.10816 0.04838 0.08438 -0.02648 -0.00337 32 1PZ -0.02094 0.02318 -0.00777 0.04456 0.00601 33 9 H 1S 0.02902 -0.06732 0.07028 -0.18672 -0.06333 34 10 H 1S 0.01557 -0.05990 0.12193 -0.09799 0.00484 35 11 H 1S 0.01570 -0.05893 0.12179 0.07454 0.07410 36 12 H 1S 0.03206 -0.06355 0.07531 0.18782 0.06210 37 13 S 1S 0.44592 0.32441 0.08166 -0.09166 0.24580 38 1PX 0.06535 0.15847 0.09335 -0.06076 0.18518 39 1PY -0.15092 -0.18809 -0.12502 -0.09532 0.28812 40 1PZ 0.07952 -0.03197 -0.07854 -0.00343 0.02496 41 1D 0 -0.02735 -0.03678 -0.02415 0.00481 -0.00830 42 1D+1 -0.00697 0.00319 0.00563 -0.00133 0.00430 43 1D-1 0.00278 0.00308 0.00178 -0.00353 0.00224 44 1D+2 -0.03512 -0.04350 -0.02503 -0.00562 0.02784 45 1D-2 -0.01736 -0.02131 -0.01533 -0.01219 0.05754 46 14 O 1S 0.39653 0.46981 0.28320 0.07092 -0.33460 47 1PX -0.07408 -0.05515 -0.02048 -0.01945 0.05337 48 1PY 0.20102 0.20376 0.09704 -0.00871 0.00038 49 1PZ 0.02839 -0.00055 -0.02027 0.00420 0.00319 50 15 O 1S 0.09885 0.09831 0.01506 -0.20838 0.71857 51 1PX -0.06597 -0.04614 0.00061 0.05951 -0.18049 52 1PY -0.06792 -0.06651 -0.02171 0.04174 -0.13074 53 1PZ 0.00800 -0.00873 -0.01496 0.00285 -0.00826 54 16 H 1S 0.07509 -0.04649 -0.08800 -0.08152 0.00690 55 17 H 1S 0.22127 -0.08028 -0.21994 -0.03299 0.03909 56 18 H 1S 0.23258 -0.06963 -0.21418 0.02414 0.01874 57 19 H 1S 0.09105 -0.02935 -0.07682 0.08650 -0.00698 6 7 8 9 10 O O O O O Eigenvalues -- -0.92206 -0.87051 -0.79272 -0.76072 -0.73580 1 1 C 1S -0.28609 -0.22703 -0.20838 0.01538 0.16255 2 1PX 0.12644 -0.12858 -0.09654 -0.02477 -0.15940 3 1PY -0.04473 0.13193 -0.27409 0.02346 -0.11698 4 1PZ 0.06852 -0.07881 -0.02953 -0.06969 -0.06956 5 2 C 1S -0.30233 0.21314 -0.19663 -0.02857 -0.16318 6 1PX 0.10844 0.14457 -0.09349 -0.00514 0.16561 7 1PY 0.04280 0.13588 0.27351 -0.05985 -0.09060 8 1PZ 0.05433 0.06274 -0.07177 -0.05567 0.10152 9 3 C 1S -0.12749 -0.15071 0.33188 -0.01141 -0.12088 10 1PX -0.18881 0.18833 -0.02713 -0.02157 -0.25326 11 1PY 0.00855 0.01164 0.17482 -0.02573 0.00373 12 1PZ -0.10180 0.09954 -0.02978 -0.02602 -0.13383 13 4 C 1S 0.37040 -0.22702 -0.11211 0.00970 0.25534 14 1PX -0.11098 -0.03608 0.13527 0.01863 -0.07418 15 1PY -0.11982 -0.17274 0.21844 0.01693 0.17195 16 1PZ -0.05061 -0.00538 0.05495 0.00136 -0.05314 17 5 C 1S 0.34346 0.25151 -0.10637 -0.04135 -0.25540 18 1PX -0.11391 0.02304 0.13078 0.02824 0.06911 19 1PY 0.13060 -0.15890 -0.21354 0.01790 0.16780 20 1PZ -0.07217 0.02473 0.08719 0.00680 0.02474 21 6 C 1S -0.15113 0.13343 0.32684 0.00513 0.12763 22 1PX -0.17155 -0.19955 -0.03815 0.03065 0.25029 23 1PY -0.02187 -0.00058 -0.17777 0.02504 0.00504 24 1PZ -0.09081 -0.10710 -0.00680 -0.00127 0.13549 25 7 C 1S 0.18539 -0.39430 0.10872 -0.12088 -0.29854 26 1PX 0.14487 0.07731 0.14621 0.01270 -0.11038 27 1PY 0.04234 0.07249 -0.07888 0.04444 0.07809 28 1PZ 0.06485 0.03767 0.07839 -0.06135 -0.05254 29 8 C 1S 0.13694 0.40453 0.10739 -0.08759 0.32351 30 1PX 0.14325 -0.06823 0.13944 0.04494 0.10407 31 1PY -0.03999 0.05699 0.08628 -0.03973 0.08835 32 1PZ 0.07719 -0.04617 0.06182 -0.05169 0.05019 33 9 H 1S -0.04601 -0.06518 0.25058 -0.01944 -0.04450 34 10 H 1S 0.19309 -0.12811 -0.06378 -0.00018 0.21412 35 11 H 1S 0.17854 0.14159 -0.05910 -0.03898 -0.20681 36 12 H 1S -0.05590 0.05712 0.24879 -0.01357 0.05707 37 13 S 1S -0.02579 0.00732 0.02475 0.56773 -0.04266 38 1PX -0.06630 -0.01761 0.00506 -0.05658 0.00446 39 1PY -0.02894 0.00549 0.00464 0.04403 0.02668 40 1PZ 0.06773 -0.00638 0.04267 -0.00711 -0.00930 41 1D 0 0.01599 -0.00156 0.00749 0.00024 -0.00145 42 1D+1 -0.00294 -0.00084 0.00255 0.00009 -0.00078 43 1D-1 -0.00252 0.00883 -0.00198 0.00125 0.01046 44 1D+2 -0.00096 -0.00669 -0.00308 0.00333 -0.00247 45 1D-2 -0.00820 -0.01675 0.00000 0.00426 -0.00783 46 14 O 1S -0.02746 0.07055 -0.04197 -0.49326 0.08636 47 1PX -0.01556 0.00834 -0.00680 -0.09404 0.02964 48 1PY -0.01461 0.00890 0.00823 0.26444 -0.02865 49 1PZ 0.03032 -0.01709 0.02899 -0.00171 -0.02913 50 15 O 1S -0.20348 -0.11433 -0.07367 -0.48352 -0.00235 51 1PX 0.02722 0.00214 -0.01330 -0.16737 -0.00114 52 1PY 0.02864 0.01040 -0.00627 -0.12771 0.01360 53 1PZ 0.01978 0.00330 0.01450 -0.01359 0.00548 54 16 H 1S 0.05699 0.21008 0.11641 -0.06060 0.22158 55 17 H 1S 0.21124 0.10021 0.13910 -0.02799 0.12216 56 18 H 1S 0.22583 -0.08184 0.14212 -0.04422 -0.10751 57 19 H 1S 0.08241 -0.20929 0.11893 -0.09073 -0.20675 11 12 13 14 15 O O O O O Eigenvalues -- -0.68451 -0.63677 -0.59008 -0.57275 -0.56093 1 1 C 1S -0.08056 0.02572 0.22861 0.06025 0.00922 2 1PX -0.19284 0.13354 0.06442 -0.24833 -0.03923 3 1PY 0.18906 0.17798 -0.07743 -0.12230 0.07058 4 1PZ -0.11078 0.04734 0.05041 -0.08915 0.25318 5 2 C 1S -0.08299 0.02331 -0.23234 0.05222 0.02274 6 1PX -0.19029 0.12212 -0.06361 -0.23928 -0.06683 7 1PY -0.20154 -0.16984 -0.07808 0.10558 -0.04343 8 1PZ -0.07699 0.07048 -0.01489 -0.11317 0.17890 9 3 C 1S -0.00156 0.07503 0.15969 0.01416 0.00021 10 1PX -0.07144 -0.13422 -0.04848 0.32320 -0.12017 11 1PY -0.21258 0.21365 0.33017 0.09792 -0.06071 12 1PZ -0.01810 -0.09286 -0.04686 0.18007 0.07616 13 4 C 1S -0.06118 -0.00521 -0.17923 -0.03366 0.00868 14 1PX 0.23066 -0.09901 0.10497 -0.31240 0.01374 15 1PY -0.02409 0.28313 -0.07764 -0.15123 0.06898 16 1PZ 0.12741 -0.07763 0.06670 -0.14243 0.11297 17 5 C 1S -0.06632 -0.00030 0.18274 -0.02637 -0.00063 18 1PX 0.23289 -0.10560 -0.09113 -0.31269 -0.03467 19 1PY 0.04375 -0.29432 -0.08187 0.12996 -0.05640 20 1PZ 0.12299 -0.03499 -0.03920 -0.16379 0.10708 21 6 C 1S 0.00089 0.07098 -0.15778 0.00853 -0.00888 22 1PX -0.06244 -0.14050 0.03610 0.32079 -0.13902 23 1PY 0.20848 -0.22231 0.33688 -0.05354 -0.03590 24 1PZ -0.04751 -0.06143 -0.00249 0.19568 0.09358 25 7 C 1S -0.11783 -0.13827 -0.03790 -0.08433 0.06223 26 1PX 0.25052 -0.05351 -0.22772 0.13329 -0.13272 27 1PY 0.21791 0.32430 0.12527 0.09778 -0.02496 28 1PZ 0.11924 -0.06401 -0.11923 0.08624 0.17737 29 8 C 1S -0.11558 -0.14494 0.04947 -0.09407 0.01190 30 1PX 0.24203 -0.05556 0.21697 0.13888 -0.04864 31 1PY -0.19851 -0.32397 0.13916 -0.09504 -0.00694 32 1PZ 0.15298 -0.00870 0.11246 0.08699 0.08201 33 9 H 1S -0.13320 0.17760 0.31091 0.06320 -0.04605 34 10 H 1S -0.18445 0.15876 -0.19371 0.14594 -0.01571 35 11 H 1S -0.18810 0.16320 0.18164 0.15044 0.01172 36 12 H 1S -0.13259 0.17543 -0.31340 0.04663 0.02782 37 13 S 1S -0.08632 -0.02739 -0.00228 -0.02539 -0.01146 38 1PX 0.00990 -0.04478 0.01288 0.09187 0.34047 39 1PY 0.00204 -0.00485 0.01638 0.06104 0.27729 40 1PZ 0.08816 0.03368 -0.02107 0.08618 -0.13519 41 1D 0 0.01493 0.00726 -0.00003 0.00816 -0.00218 42 1D+1 0.00103 -0.00615 -0.00147 0.00695 -0.00067 43 1D-1 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0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83448 37 13 S 1S 0.00000 1.88105 38 1PX 0.00000 0.00000 0.97585 39 1PY 0.00000 0.00000 0.00000 0.77130 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.76991 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.05281 42 1D+1 0.00000 0.01027 43 1D-1 0.00000 0.00000 0.06834 44 1D+2 0.00000 0.00000 0.00000 0.12765 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.12498 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 O 1S 1.89408 47 1PX 0.00000 1.74933 48 1PY 0.00000 0.00000 1.39691 49 1PZ 0.00000 0.00000 0.00000 1.55216 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.95301 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.52285 52 1PY 0.00000 1.57547 53 1PZ 0.00000 0.00000 1.62452 54 16 H 1S 0.00000 0.00000 0.00000 0.82556 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.78799 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.78651 57 19 H 1S 0.00000 0.82673 Gross orbital populations: 1 1 1 C 1S 1.09096 2 1PX 0.95475 3 1PY 0.97599 4 1PZ 0.98292 5 2 C 1S 1.09122 6 1PX 0.94105 7 1PY 0.96592 8 1PZ 0.94637 9 3 C 1S 1.10599 10 1PX 0.98881 11 1PY 1.08086 12 1PZ 1.02243 13 4 C 1S 1.10971 14 1PX 1.02162 15 1PY 0.98999 16 1PZ 0.97809 17 5 C 1S 1.10896 18 1PX 1.03588 19 1PY 1.00064 20 1PZ 1.00351 21 6 C 1S 1.10675 22 1PX 0.97312 23 1PY 1.07548 24 1PZ 0.98632 25 7 C 1S 1.17810 26 1PX 1.03021 27 1PY 1.16092 28 1PZ 1.00894 29 8 C 1S 1.16937 30 1PX 1.04475 31 1PY 1.15919 32 1PZ 1.07844 33 9 H 1S 0.83172 34 10 H 1S 0.84670 35 11 H 1S 0.84252 36 12 H 1S 0.83448 37 13 S 1S 1.88105 38 1PX 0.97585 39 1PY 0.77130 40 1PZ 0.76991 41 1D 0 0.05281 42 1D+1 0.01027 43 1D-1 0.06834 44 1D+2 0.12765 45 1D-2 0.12498 46 14 O 1S 1.89408 47 1PX 1.74933 48 1PY 1.39691 49 1PZ 1.55216 50 15 O 1S 1.95301 51 1PX 1.52285 52 1PY 1.57547 53 1PZ 1.62452 54 16 H 1S 0.82556 55 17 H 1S 0.78799 56 18 H 1S 0.78651 57 19 H 1S 0.82673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.004630 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.944560 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.198103 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.099404 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148986 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141674 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.378177 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.451746 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831723 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846701 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842524 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834485 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 S 4.782158 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.592488 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.675855 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825557 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.787992 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.786508 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.826730 Mulliken charges: 1 1 C -0.004630 2 C 0.055440 3 C -0.198103 4 C -0.099404 5 C -0.148986 6 C -0.141674 7 C -0.378177 8 C -0.451746 9 H 0.168277 10 H 0.153299 11 H 0.157476 12 H 0.165515 13 S 1.217842 14 O -0.592488 15 O -0.675855 16 H 0.174443 17 H 0.212008 18 H 0.213492 19 H 0.173270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004630 2 C 0.055440 3 C -0.029827 4 C 0.053895 5 C 0.008490 6 C 0.023842 7 C 0.008585 8 C -0.065295 13 S 1.217842 14 O -0.592488 15 O -0.675855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5240 Y= -0.6581 Z= 0.0597 Tot= 5.5634 N-N= 3.380281293743D+02 E-N=-6.040407078455D+02 KE=-3.402498191237D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.180779 -1.057536 2 O -1.134996 -1.001867 3 O -1.083041 -1.041267 4 O -0.989823 -0.966961 5 O -0.971368 -0.797554 6 O -0.922057 -0.901708 7 O -0.870508 -0.861954 8 O -0.792721 -0.772734 9 O -0.760722 -0.626134 10 O -0.735798 -0.729212 11 O -0.684507 -0.656899 12 O -0.636770 -0.615180 13 O -0.590081 -0.599932 14 O -0.572755 -0.508904 15 O -0.560929 -0.434217 16 O -0.546664 -0.494713 17 O -0.545892 -0.459944 18 O -0.528942 -0.498548 19 O -0.515345 -0.364727 20 O -0.489756 -0.401018 21 O -0.482220 -0.451110 22 O -0.453904 -0.434820 23 O -0.434356 -0.425697 24 O -0.419328 -0.365527 25 O -0.407908 -0.381346 26 O -0.397736 -0.256377 27 O -0.389512 -0.284767 28 O -0.361120 -0.281629 29 O -0.315396 -0.340209 30 V -0.092815 -0.291114 31 V -0.043067 -0.188992 32 V -0.003045 -0.260760 33 V 0.007973 -0.270456 34 V 0.018506 -0.103645 35 V 0.035491 -0.102767 36 V 0.070995 -0.236907 37 V 0.114202 -0.212145 38 V 0.122426 -0.205294 39 V 0.130977 -0.275939 40 V 0.149863 -0.224871 41 V 0.154357 -0.187788 42 V 0.154897 -0.208890 43 V 0.156353 -0.193448 44 V 0.171646 -0.199559 45 V 0.180845 -0.230936 46 V 0.181328 -0.100540 47 V 0.190281 -0.244973 48 V 0.195494 -0.120244 49 V 0.196932 -0.126126 50 V 0.197845 -0.234530 51 V 0.200990 -0.217684 52 V 0.203299 -0.169889 53 V 0.203395 -0.157189 54 V 0.210755 -0.252762 55 V 0.215721 -0.245438 56 V 0.235925 -0.032345 57 V 0.242489 -0.240611 Total kinetic energy from orbitals=-3.402498191237D+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 -0.014558684 -0.115959822 0.007885535 2 6 0.015082316 -0.115236483 0.008892295 3 6 0.014367690 0.065046157 0.000031780 4 6 0.058949175 -0.022666545 -0.000129206 5 6 -0.059534941 -0.022280751 -0.000099579 6 6 -0.014331760 0.066203621 0.000477663 7 6 -0.093067382 0.124121381 0.000770108 8 6 0.090108654 0.122033359 -0.007956819 9 1 -0.004871572 -0.000495317 0.000218341 10 1 -0.002100039 -0.003763895 0.000098679 11 1 0.002182228 -0.003953126 0.000067065 12 1 0.004464855 -0.000532570 -0.000040495 13 16 0.055082462 -0.116640862 -0.099079160 14 8 0.024520592 0.014397857 0.006156949 15 8 -0.077924572 0.100706384 0.039442593 16 1 0.002155811 -0.003162814 0.000830723 17 1 0.159023957 -0.042401949 0.021085461 18 1 -0.156034592 -0.042658749 0.020598748 19 1 -0.003514196 -0.002755876 0.000749319 ------------------------------------------------------------------- Cartesian Forces: Max 0.159023957 RMS 0.057859303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.279849263 RMS 0.058436482 Search for a local minimum. Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00390 0.00897 0.01039 0.01067 0.01554 Eigenvalues --- 0.01750 0.01783 0.02086 0.02123 0.02133 Eigenvalues --- 0.02146 0.02188 0.02224 0.02242 0.05999 Eigenvalues --- 0.06655 0.07484 0.11782 0.15832 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16332 0.17125 0.22000 0.22211 0.22636 Eigenvalues --- 0.24596 0.32830 0.33654 0.33655 0.33803 Eigenvalues --- 0.33805 0.34655 0.36299 0.36533 0.37230 Eigenvalues --- 0.37230 0.37283 0.39757 0.42021 0.43644 Eigenvalues --- 0.46210 0.47672 0.48699 0.876941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.86397312D-01 EMin= 3.89822217D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.08621855 RMS(Int)= 0.00369893 Iteration 2 RMS(Cart)= 0.00423609 RMS(Int)= 0.00040416 Iteration 3 RMS(Cart)= 0.00001177 RMS(Int)= 0.00040408 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040408 Iteration 1 RMS(Cart)= 0.00008864 RMS(Int)= 0.00003719 Iteration 2 RMS(Cart)= 0.00002551 RMS(Int)= 0.00004082 Iteration 3 RMS(Cart)= 0.00000734 RMS(Int)= 0.00004305 Iteration 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.00004377 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00004398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.15065 0.00000 0.07291 0.07219 2.80432 R2 2.60834 0.05234 0.00000 0.02263 0.02266 2.63100 R3 2.75459 -0.04440 0.00000 -0.02022 -0.02044 2.73415 R4 2.60845 0.05129 0.00000 0.02218 0.02220 2.63065 R5 2.75428 -0.04418 0.00000 -0.02036 -0.02071 2.73357 R6 2.65490 -0.03600 0.00000 -0.01667 -0.01670 2.63820 R7 2.07664 -0.00488 0.00000 -0.00237 -0.00237 2.07427 R8 2.62665 0.03048 0.00000 0.01047 0.01042 2.63707 R9 2.07919 -0.00431 0.00000 -0.00210 -0.00210 2.07709 R10 2.65491 -0.03661 0.00000 -0.01691 -0.01693 2.63798 R11 2.07917 -0.00451 0.00000 -0.00220 -0.00220 2.07697 R12 2.07660 -0.00447 0.00000 -0.00218 -0.00218 2.07442 R13 4.53534 0.05016 0.00000 0.00000 0.00000 4.53534 R14 2.02201 0.01135 0.00000 0.00301 0.00331 2.02532 R15 2.02201 0.00404 0.00000 0.00189 0.00189 2.02390 R16 4.52213 0.04432 0.00000 0.00000 0.00000 4.52213 R17 2.02201 0.00281 0.00000 0.00131 0.00131 2.02332 R18 2.02201 0.00882 0.00000 0.00209 0.00223 2.02424 R19 2.77714 -0.02810 0.00000 -0.00827 -0.00827 2.76887 R20 3.15584 -0.13311 0.00000 -0.06040 -0.06040 3.09544 R21 4.18980 0.01033 0.00000 0.00338 0.00298 4.19278 R22 4.19491 0.01295 0.00000 0.00401 0.00363 4.19855 A1 2.10144 -0.03640 0.00000 -0.01981 -0.01960 2.08184 A2 1.86809 0.14408 0.00000 0.08781 0.08723 1.95533 A3 2.31365 -0.10768 0.00000 -0.06801 -0.06778 2.24587 A4 2.10154 -0.03679 0.00000 -0.01991 -0.01964 2.08190 A5 1.86811 0.14388 0.00000 0.08744 0.08673 1.95484 A6 2.31354 -0.10709 0.00000 -0.06754 -0.06723 2.24631 A7 2.06738 0.02662 0.00000 0.01696 0.01687 2.08424 A8 2.11658 -0.01375 0.00000 -0.00875 -0.00870 2.10788 A9 2.09922 -0.01287 0.00000 -0.00821 -0.00816 2.09106 A10 2.11427 0.01027 0.00000 0.00302 0.00285 2.11712 A11 2.07888 -0.00518 0.00000 -0.00154 -0.00146 2.07742 A12 2.09003 -0.00509 0.00000 -0.00148 -0.00140 2.08863 A13 2.11431 0.00976 0.00000 0.00276 0.00260 2.11691 A14 2.09008 -0.00481 0.00000 -0.00134 -0.00126 2.08882 A15 2.07880 -0.00495 0.00000 -0.00142 -0.00135 2.07745 A16 2.06743 0.02654 0.00000 0.01697 0.01690 2.08433 A17 2.11664 -0.01375 0.00000 -0.00879 -0.00875 2.10789 A18 2.09911 -0.01279 0.00000 -0.00819 -0.00815 2.09096 A19 2.09440 -0.04669 0.00000 -0.01780 -0.01701 2.07739 A20 2.09440 0.02526 0.00000 0.01009 0.00964 2.10404 A21 2.09440 0.02143 0.00000 0.00771 0.00725 2.10165 A22 2.09440 0.02626 0.00000 0.01096 0.01063 2.10502 A23 2.09440 -0.04727 0.00000 -0.01865 -0.01812 2.07628 A24 2.09440 0.02101 0.00000 0.00770 0.00736 2.10176 A25 1.91145 0.00814 0.00000 0.00402 0.00564 1.91709 A26 1.91565 0.14111 0.00000 0.08817 0.08864 2.00430 A27 1.55384 -0.12478 0.00000 -0.07877 -0.07916 1.47468 A28 1.51773 -0.08021 0.00000 -0.05099 -0.05125 1.46648 A29 1.75634 0.09478 0.00000 0.05836 0.05859 1.81492 A30 0.38149 0.27985 0.00000 0.17566 0.17641 0.55790 A31 1.50031 0.01697 0.00000 -0.00204 -0.00188 1.49843 A32 1.50493 0.01832 0.00000 -0.00255 -0.00242 1.50251 D1 -0.00021 -0.00017 0.00000 -0.00016 -0.00016 -0.00037 D2 3.14148 0.02260 0.00000 0.01568 0.01666 -3.12504 D3 3.14143 -0.02317 0.00000 -0.01603 -0.01706 3.12437 D4 -0.00006 -0.00039 0.00000 -0.00019 -0.00024 -0.00030 D5 0.00021 -0.00868 0.00000 -0.00600 -0.00580 -0.00559 D6 -3.14138 -0.00890 0.00000 -0.00616 -0.00596 3.13584 D7 -3.14144 0.02118 0.00000 0.01461 0.01426 -3.12718 D8 0.00015 0.02096 0.00000 0.01445 0.01411 0.01426 D9 0.00000 0.07058 0.00000 0.04978 0.05012 0.05012 D10 3.14159 0.04922 0.00000 0.03375 0.03409 -3.10750 D11 -3.14154 0.04365 0.00000 0.03119 0.03123 -3.11030 D12 0.00005 0.02229 0.00000 0.01516 0.01521 0.01526 D13 0.00011 0.00892 0.00000 0.00622 0.00603 0.00613 D14 -3.14144 0.00879 0.00000 0.00612 0.00592 -3.13552 D15 3.14156 -0.02063 0.00000 -0.01433 -0.01395 3.12762 D16 0.00002 -0.02076 0.00000 -0.01443 -0.01405 -0.01403 D17 3.14159 -0.04866 0.00000 -0.03376 -0.03403 3.10756 D18 0.00000 -0.07173 0.00000 -0.05061 -0.05101 -0.05101 D19 0.00012 -0.02200 0.00000 -0.01522 -0.01524 -0.01512 D20 -3.14147 -0.04507 0.00000 -0.03207 -0.03222 3.10949 D21 -0.00001 -0.00887 0.00000 -0.00617 -0.00605 -0.00606 D22 3.14157 -0.00308 0.00000 -0.00216 -0.00212 3.13945 D23 3.14153 -0.00875 0.00000 -0.00607 -0.00595 3.13559 D24 -0.00007 -0.00295 0.00000 -0.00206 -0.00202 -0.00209 D25 0.00001 -0.00005 0.00000 -0.00004 -0.00004 -0.00003 D26 3.14145 0.00589 0.00000 0.00408 0.00400 -3.13774 D27 -3.14157 -0.00588 0.00000 -0.00408 -0.00400 3.13762 D28 -0.00013 0.00006 0.00000 0.00004 0.00004 -0.00009 D29 -0.00011 0.00886 0.00000 0.00614 0.00602 0.00591 D30 3.14148 0.00908 0.00000 0.00629 0.00618 -3.13553 D31 -3.14155 0.00295 0.00000 0.00205 0.00201 -3.13954 D32 0.00004 0.00317 0.00000 0.00220 0.00217 0.00220 D33 -1.23928 0.05145 0.00000 0.03477 0.03519 -1.20409 D34 1.90231 0.07282 0.00000 0.05080 0.05119 1.95350 D35 1.24391 -0.04904 0.00000 -0.03415 -0.03433 1.20959 D36 -1.89768 -0.07212 0.00000 -0.05100 -0.05128 -1.94896 D37 -2.69551 0.05556 0.00000 0.03897 0.03752 -2.65799 D38 1.67375 0.06582 0.00000 0.04684 0.04689 1.72064 D39 -2.35886 0.06555 0.00000 0.04490 0.04460 -2.31425 D40 -1.09902 -0.06405 0.00000 -0.04506 -0.04515 -1.14416 D41 -3.01334 -0.05289 0.00000 -0.03680 -0.03517 -3.04850 D42 2.35875 -0.07060 0.00000 -0.04945 -0.04901 2.30974 Item Value Threshold Converged? Maximum Force 0.278479 0.000450 NO RMS Force 0.058489 0.000300 NO Maximum Displacement 0.360615 0.001800 NO RMS Displacement 0.085990 0.001200 NO Predicted change in Energy=-1.851404D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590565 -0.233657 0.857442 2 6 0 -0.106584 -0.233479 0.858761 3 6 0 0.574185 0.980783 0.859905 4 6 0 -0.151187 2.173598 0.867245 5 6 0 -1.546665 2.173557 0.866243 6 6 0 -2.271647 0.980646 0.857825 7 6 0 -2.133132 -1.574704 0.833269 8 6 0 0.435572 -1.574386 0.835954 9 1 0 1.671456 1.009445 0.855162 10 1 0 0.392862 3.128650 0.870163 11 1 0 -2.090918 3.128423 0.868466 12 1 0 -3.368996 1.009125 0.851450 13 16 0 -0.840128 -1.793544 -1.176768 14 8 0 -2.211227 -2.152619 -1.548300 15 8 0 0.191502 -2.974770 -1.649645 16 1 0 1.493768 -1.734094 0.802761 17 1 0 -0.237843 -2.406775 0.868696 18 1 0 -1.460514 -2.408469 0.866090 19 1 0 -3.191764 -1.733131 0.798090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483981 0.000000 3 C 2.482139 1.392078 0.000000 4 C 2.804778 2.407505 1.396075 0.000000 5 C 2.407631 2.804944 2.433260 1.395478 0.000000 6 C 1.392266 2.482256 2.845833 2.433017 1.395961 7 C 1.446848 2.430315 3.723008 4.240168 3.794008 8 C 2.429660 1.446543 2.559039 3.793764 4.239960 9 H 3.490858 2.169401 1.097655 2.162736 3.422219 10 H 3.903748 3.399042 2.155531 1.099146 2.161939 11 H 3.399125 3.903852 3.422748 2.162001 1.099084 12 H 2.169646 3.491053 3.943292 3.422067 2.162640 13 S 2.671033 2.667447 3.720916 4.515622 4.517852 14 O 3.139304 3.729150 4.834892 5.366076 4.998746 15 O 4.120066 3.727685 4.700073 5.740894 5.988004 16 H 3.430365 2.194563 2.866959 4.240293 4.951565 17 H 2.559771 2.177279 3.483536 4.581193 4.763661 18 H 2.178714 2.561984 3.953109 4.765467 4.582836 19 H 2.194490 3.430886 4.642363 4.951002 4.239483 6 7 8 9 10 6 C 0.000000 7 C 2.559219 0.000000 8 C 3.722593 2.568705 0.000000 9 H 3.943209 4.599260 2.864256 0.000000 10 H 3.422525 5.338871 4.703354 2.475088 0.000000 11 H 2.155393 4.703448 5.338597 4.318067 2.483781 12 H 1.097737 2.864239 4.598860 5.040454 4.317905 13 S 3.726251 2.400000 2.393009 4.277095 5.471580 14 O 3.951005 2.451929 3.608956 5.554323 6.365693 15 O 5.291486 3.678175 2.863362 4.933385 6.606187 16 H 4.642326 3.630528 1.070695 2.749786 4.986262 17 H 3.951088 2.070197 1.071182 3.913587 5.571240 18 H 3.484839 1.071754 2.071652 4.635892 5.839067 19 H 2.866143 1.070999 3.631005 5.583538 6.040832 11 12 13 14 15 11 H 0.000000 12 H 2.474913 0.000000 13 S 5.474780 4.285301 0.000000 14 O 5.809013 4.134714 1.465225 0.000000 15 O 6.985649 5.899496 1.638038 2.541517 0.000000 16 H 6.041387 5.583377 3.060905 4.407906 3.041294 17 H 5.837148 4.633875 2.218721 3.130608 2.617059 18 H 5.572664 3.914393 2.221774 2.541320 3.062479 19 H 4.985130 2.748496 3.071467 2.577396 4.356555 16 17 18 19 16 H 0.000000 17 H 1.858850 0.000000 18 H 3.030936 1.222675 0.000000 19 H 4.685535 3.030583 1.859552 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 -0.716643 -0.673204 0.595349 2 6 0 -0.709152 0.807758 0.501026 3 6 0 -1.781064 1.456872 -0.105223 4 6 0 -2.844692 0.703679 -0.605642 5 6 0 -2.851960 -0.688949 -0.516792 6 6 0 -1.795820 -1.383149 0.075964 7 6 0 0.479001 -1.182610 1.231203 8 6 0 0.491773 1.380892 1.068283 9 1 0 -1.798130 2.550858 -0.193258 10 1 0 -3.688672 1.222932 -1.081244 11 1 0 -3.701510 -1.255766 -0.922954 12 1 0 -1.824184 -2.479301 0.127665 13 16 0 1.614033 -0.006456 -0.526172 14 8 0 2.096994 -1.387845 -0.599626 15 8 0 2.885440 1.024363 -0.462106 16 1 0 0.654502 2.438893 1.045041 17 1 0 1.209849 0.731603 1.526784 18 1 0 1.205753 -0.488632 1.603873 19 1 0 0.629735 -2.237175 1.341704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9228968 0.7339525 0.6299249 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 337.5667428944 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005515 -0.001672 -0.000359 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.113252472176 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 1.0033 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 -0.000541405 -0.103629658 0.006702476 2 6 0.001174600 -0.103726903 0.007643620 3 6 0.008537789 0.056852426 0.000167092 4 6 0.053980671 -0.020209804 -0.000377147 5 6 -0.054510361 -0.019718944 -0.000428681 6 6 -0.008413467 0.057436768 0.000541665 7 6 -0.013017805 0.098447040 0.007694184 8 6 0.010575034 0.097380645 -0.001602531 9 1 -0.003910321 -0.001377985 0.000334285 10 1 -0.002253090 -0.002817178 0.000159238 11 1 0.002346172 -0.003012331 0.000138990 12 1 0.003559871 -0.001405291 0.000088208 13 16 0.053928385 -0.108804304 -0.099800853 14 8 0.018547315 0.012817954 0.004097469 15 8 -0.070316459 0.091145461 0.037669040 16 1 0.000947476 -0.003623393 0.000619110 17 1 0.030798647 -0.021145560 0.017952926 18 1 -0.029163178 -0.021248273 0.018097283 19 1 -0.002269871 -0.003360669 0.000303624 ------------------------------------------------------------------- Cartesian Forces: Max 0.108804304 RMS 0.041426363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120886570 RMS 0.021695326 Search for a local minimum. Step number 2 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.07D-01 DEPred=-1.85D-01 R= 5.78D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0402D+00 Trust test= 5.78D-01 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14652951 RMS(Int)= 0.01546678 Iteration 2 RMS(Cart)= 0.02521967 RMS(Int)= 0.00262239 Iteration 3 RMS(Cart)= 0.00060410 RMS(Int)= 0.00258677 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00258677 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00258677 Iteration 1 RMS(Cart)= 0.00071199 RMS(Int)= 0.00031582 Iteration 2 RMS(Cart)= 0.00021620 RMS(Int)= 0.00034759 Iteration 3 RMS(Cart)= 0.00006566 RMS(Int)= 0.00036821 Iteration 4 RMS(Cart)= 0.00001994 RMS(Int)= 0.00037527 Iteration 5 RMS(Cart)= 0.00000606 RMS(Int)= 0.00037749 Iteration 6 RMS(Cart)= 0.00000184 RMS(Int)= 0.00037816 Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.00037837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80432 0.02615 0.14438 0.00000 0.13908 2.94340 R2 2.63100 0.03915 0.04532 0.00000 0.04538 2.67638 R3 2.73415 -0.06393 -0.04088 0.00000 -0.04345 2.69070 R4 2.63065 0.03861 0.04440 0.00000 0.04442 2.67506 R5 2.73357 -0.06377 -0.04143 0.00000 -0.04452 2.68905 R6 2.63820 -0.02769 -0.03339 0.00000 -0.03346 2.60474 R7 2.07427 -0.00395 -0.00475 0.00000 -0.00475 2.06952 R8 2.63707 0.03582 0.02084 0.00000 0.02076 2.65783 R9 2.07709 -0.00356 -0.00420 0.00000 -0.00420 2.07288 R10 2.63798 -0.02817 -0.03386 0.00000 -0.03388 2.60410 R11 2.07697 -0.00378 -0.00440 0.00000 -0.00440 2.07257 R12 2.07442 -0.00360 -0.00435 0.00000 -0.00435 2.07007 R13 4.53534 0.02731 0.00000 0.00000 0.00000 4.53534 R14 2.02532 0.01473 0.00663 0.00000 0.00758 2.03290 R15 2.02390 0.00273 0.00378 0.00000 0.00378 2.02767 R16 4.52213 0.02107 0.00000 0.00000 0.00000 4.52213 R17 2.02332 0.00146 0.00263 0.00000 0.00263 2.02595 R18 2.02424 0.01412 0.00447 0.00000 0.00466 2.02890 R19 2.76887 -0.02154 -0.01654 0.00000 -0.01654 2.75234 R20 3.09544 -0.12089 -0.12080 0.00000 -0.12080 2.97464 R21 4.19278 0.01402 0.00596 0.00000 0.00313 4.19591 R22 4.19855 0.01622 0.00726 0.00000 0.00465 4.20320 A1 2.08184 -0.00935 -0.03921 0.00000 -0.03765 2.04419 A2 1.95533 0.03600 0.17447 0.00000 0.16913 2.12446 A3 2.24587 -0.02674 -0.13556 0.00000 -0.13277 2.11310 A4 2.08190 -0.00997 -0.03929 0.00000 -0.03749 2.04441 A5 1.95484 0.03613 0.17346 0.00000 0.16752 2.12236 A6 2.24631 -0.02626 -0.13446 0.00000 -0.13131 2.11499 A7 2.08424 0.00680 0.03373 0.00000 0.03288 2.11712 A8 2.10788 -0.00472 -0.01741 0.00000 -0.01698 2.09090 A9 2.09106 -0.00208 -0.01632 0.00000 -0.01590 2.07517 A10 2.11712 0.00315 0.00571 0.00000 0.00475 2.12187 A11 2.07742 -0.00099 -0.00292 0.00000 -0.00246 2.07496 A12 2.08863 -0.00217 -0.00280 0.00000 -0.00234 2.08629 A13 2.11691 0.00264 0.00520 0.00000 0.00428 2.12119 A14 2.08882 -0.00189 -0.00252 0.00000 -0.00207 2.08674 A15 2.07745 -0.00075 -0.00269 0.00000 -0.00226 2.07519 A16 2.08433 0.00671 0.03379 0.00000 0.03302 2.11735 A17 2.10789 -0.00472 -0.01750 0.00000 -0.01711 2.09078 A18 2.09096 -0.00200 -0.01630 0.00000 -0.01591 2.07505 A19 2.07739 -0.01219 -0.03401 0.00000 -0.03031 2.04708 A20 2.10404 0.00918 0.01928 0.00000 0.01721 2.12124 A21 2.10165 0.00289 0.01451 0.00000 0.01220 2.11385 A22 2.10502 0.00958 0.02126 0.00000 0.01986 2.12489 A23 2.07628 -0.01212 -0.03624 0.00000 -0.03403 2.04225 A24 2.10176 0.00238 0.01473 0.00000 0.01311 2.11487 A25 1.91709 0.00916 0.01128 0.00000 0.02168 1.93877 A26 2.00430 0.03254 0.17728 0.00000 0.17887 2.18316 A27 1.47468 -0.01819 -0.15833 0.00000 -0.15978 1.31489 A28 1.46648 -0.01517 -0.10250 0.00000 -0.10427 1.36221 A29 1.81492 0.02016 0.11717 0.00000 0.11787 1.93279 A30 0.55790 0.05278 0.35281 0.00000 0.35471 0.91260 A31 1.49843 0.00168 -0.00376 0.00000 -0.00244 1.49599 A32 1.50251 0.00382 -0.00484 0.00000 -0.00377 1.49875 D1 -0.00037 0.00001 -0.00032 0.00000 -0.00036 -0.00073 D2 -3.12504 0.00547 0.03332 0.00000 0.03938 -3.08566 D3 3.12437 -0.00558 -0.03411 0.00000 -0.04056 3.08381 D4 -0.00030 -0.00012 -0.00047 0.00000 -0.00082 -0.00112 D5 -0.00559 -0.00168 -0.01161 0.00000 -0.01038 -0.01598 D6 3.13584 -0.00169 -0.01192 0.00000 -0.01071 3.12513 D7 -3.12718 0.00424 0.02853 0.00000 0.02626 -3.10092 D8 0.01426 0.00424 0.02822 0.00000 0.02593 0.04019 D9 0.05012 0.01781 0.10023 0.00000 0.10331 0.15343 D10 -3.10750 0.00897 0.06818 0.00000 0.07151 -3.03599 D11 -3.11030 0.01186 0.06247 0.00000 0.06286 -3.04745 D12 0.01526 0.00302 0.03042 0.00000 0.03106 0.04632 D13 0.00613 0.00168 0.01205 0.00000 0.01090 0.01703 D14 -3.13552 0.00152 0.01184 0.00000 0.01062 -3.12490 D15 3.12762 -0.00410 -0.02789 0.00000 -0.02541 3.10221 D16 -0.01403 -0.00426 -0.02810 0.00000 -0.02569 -0.03972 D17 3.10756 -0.00823 -0.06806 0.00000 -0.07101 3.03655 D18 -0.05101 -0.01842 -0.10202 0.00000 -0.10565 -0.15666 D19 -0.01512 -0.00241 -0.03047 0.00000 -0.03098 -0.04610 D20 3.10949 -0.01261 -0.06444 0.00000 -0.06562 3.04388 D21 -0.00606 -0.00176 -0.01210 0.00000 -0.01128 -0.01734 D22 3.13945 -0.00073 -0.00424 0.00000 -0.00399 3.13546 D23 3.13559 -0.00161 -0.01189 0.00000 -0.01100 3.12459 D24 -0.00209 -0.00058 -0.00403 0.00000 -0.00372 -0.00580 D25 -0.00003 0.00001 -0.00008 0.00000 -0.00011 -0.00014 D26 -3.13774 0.00107 0.00799 0.00000 0.00743 -3.13031 D27 3.13762 -0.00103 -0.00799 0.00000 -0.00745 3.13017 D28 -0.00009 0.00004 0.00008 0.00000 0.00009 0.00000 D29 0.00591 0.00175 0.01205 0.00000 0.01122 0.01713 D30 -3.13553 0.00175 0.01236 0.00000 0.01155 -3.12398 D31 -3.13954 0.00069 0.00402 0.00000 0.00373 -3.13581 D32 0.00220 0.00069 0.00433 0.00000 0.00406 0.00626 D33 -1.20409 0.00397 0.07037 0.00000 0.07466 -1.12943 D34 1.95350 0.01274 0.10238 0.00000 0.10627 2.05977 D35 1.20959 -0.00176 -0.06865 0.00000 -0.07161 1.13798 D36 -1.94896 -0.01186 -0.10255 0.00000 -0.10596 -2.05492 D37 -2.65799 0.01889 0.07504 0.00000 0.06670 -2.59130 D38 1.72064 0.01405 0.09377 0.00000 0.09506 1.81570 D39 -2.31425 0.01908 0.08920 0.00000 0.08788 -2.22637 D40 -1.14416 -0.01504 -0.09030 0.00000 -0.09093 -1.23510 D41 -3.04850 -0.01999 -0.07033 0.00000 -0.06054 -3.10904 D42 2.30974 -0.01917 -0.09803 0.00000 -0.09659 2.21314 Item Value Threshold Converged? Maximum Force 0.120887 0.000450 NO RMS Force 0.021516 0.000300 NO Maximum Displacement 0.697054 0.001800 NO RMS Displacement 0.165843 0.001200 NO Predicted change in Energy=-1.801101D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625905 -0.309201 0.844923 2 6 0 -0.068327 -0.308555 0.848173 3 6 0 0.576781 0.951438 0.859487 4 6 0 -0.145081 2.125340 0.887326 5 6 0 -1.551541 2.125227 0.884937 6 6 0 -2.272138 0.951013 0.854473 7 6 0 -2.373906 -1.518040 0.763856 8 6 0 0.678009 -1.517686 0.771522 9 1 0 1.670632 1.002971 0.846310 10 1 0 0.395568 3.079671 0.901107 11 1 0 -2.092734 3.079082 0.896872 12 1 0 -3.366256 1.001777 0.836986 13 16 0 -0.837853 -1.849331 -1.050198 14 8 0 -2.202823 -2.181800 -1.434436 15 8 0 0.170458 -2.961711 -1.523221 16 1 0 1.746007 -1.516404 0.678018 17 1 0 0.129028 -2.436064 0.860553 18 1 0 -1.829379 -2.441741 0.850632 19 1 0 -3.442365 -1.511388 0.665491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557581 0.000000 3 C 2.537962 1.415583 0.000000 4 C 2.849847 2.435420 1.378371 0.000000 5 C 2.435892 2.850363 2.430676 1.406462 0.000000 6 C 1.416280 2.538373 2.848924 2.429917 1.378030 7 C 1.423857 2.604929 3.848899 4.272835 3.736889 8 C 2.602661 1.422986 2.472763 3.736646 4.272537 9 H 3.548091 2.178092 1.095143 2.134996 3.412235 10 H 3.946386 3.420245 2.136339 1.096923 2.168516 11 H 3.420685 3.946730 3.413880 2.168655 1.096754 12 H 2.178887 3.548723 3.943423 3.411876 2.134861 13 S 2.566030 2.563196 3.673200 4.475706 4.477858 14 O 3.005818 3.643545 4.775506 5.308138 4.934991 15 O 3.983822 3.566478 4.599471 5.638119 5.885699 16 H 3.585385 2.186243 2.736835 4.108811 4.917125 17 H 2.757459 2.136678 3.416965 4.569711 4.861099 18 H 2.142233 2.766188 4.159730 4.867899 4.575541 19 H 2.185630 3.586686 4.717699 4.913968 4.104673 6 7 8 9 10 6 C 0.000000 7 C 2.472810 0.000000 8 C 3.847691 3.051925 0.000000 9 H 3.943121 4.766611 2.710093 0.000000 10 H 3.413212 5.369150 4.607847 2.437514 0.000000 11 H 2.136038 4.607633 5.368705 4.298338 2.488306 12 H 1.095435 2.709167 4.765297 5.036897 4.298032 13 S 3.677890 2.400000 2.393009 4.245571 5.442792 14 O 3.880519 2.302680 3.688698 5.508922 6.315811 15 O 5.189328 3.713313 2.758381 4.856327 6.513551 16 H 4.718557 4.120807 1.072084 2.526115 4.795557 17 H 4.151858 2.667733 1.073650 3.768780 5.522320 18 H 3.421525 1.075762 2.673412 4.910819 5.953061 19 H 2.732867 1.072998 4.121743 5.700652 5.988578 11 12 13 14 15 11 H 0.000000 12 H 2.437343 0.000000 13 S 5.445646 4.252423 0.000000 14 O 5.755345 4.080208 1.456474 0.000000 15 O 6.889852 5.812759 1.574113 2.499721 0.000000 16 H 5.991854 5.701030 3.126325 4.527524 3.068668 17 H 5.945954 4.902685 2.220379 3.281639 2.441394 18 H 5.527294 3.770941 2.224236 2.329928 3.147204 19 H 4.790350 2.520159 3.137081 2.528954 4.466138 16 17 18 19 16 H 0.000000 17 H 1.869147 0.000000 18 H 3.697219 1.958441 0.000000 19 H 5.188390 3.694310 1.871245 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 -0.635941 -0.720186 0.581792 2 6 0 -0.633140 0.835723 0.509684 3 6 0 -1.762438 1.456976 -0.075640 4 6 0 -2.826439 0.715184 -0.542066 5 6 0 -2.829633 -0.689754 -0.476677 6 6 0 -1.768655 -1.388864 0.056744 7 6 0 0.478591 -1.448260 1.086863 8 6 0 0.484312 1.600460 0.947141 9 1 0 -1.799196 2.548013 -0.162965 10 1 0 -3.683956 1.237936 -0.983240 11 1 0 -3.689256 -1.247666 -0.867387 12 1 0 -1.809586 -2.483442 0.070877 13 16 0 1.592868 0.011916 -0.457894 14 8 0 2.058088 -1.362256 -0.586494 15 8 0 2.802380 1.018965 -0.430209 16 1 0 0.528408 2.663059 0.811857 17 1 0 1.263568 1.073264 1.464393 18 1 0 1.267012 -0.883212 1.552028 19 1 0 0.513433 -2.519963 1.047325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8710210 0.7708679 0.6295351 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 337.7244470132 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007595 -0.002488 -0.001020 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.771215196128E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.0023 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 0.014298491 -0.069050834 0.004253173 2 6 -0.013009490 -0.071486277 0.004503347 3 6 -0.000250974 0.041545650 0.000484229 4 6 0.042706645 -0.013523548 -0.000759910 5 6 -0.043198617 -0.012550111 -0.000865999 6 6 0.000596328 0.040579871 0.000832449 7 6 0.043263849 0.069034662 0.023062239 8 6 -0.046520614 0.069276265 0.012450182 9 1 -0.001805177 -0.002819127 0.000521489 10 1 -0.002590849 -0.000895407 0.000297059 11 1 0.002733759 -0.001150783 0.000292595 12 1 0.001558462 -0.002785760 0.000299145 13 16 0.048504538 -0.090532473 -0.099611387 14 8 0.007226513 0.008692537 -0.003484821 15 8 -0.052620389 0.068233070 0.029175324 16 1 -0.000172997 -0.003923992 0.000559068 17 1 0.013270596 -0.012692595 0.012789334 18 1 -0.012701213 -0.012178275 0.015164357 19 1 -0.001288864 -0.003772872 0.000038124 ------------------------------------------------------------------- Cartesian Forces: Max 0.099611387 RMS 0.032975601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090691987 RMS 0.015985187 Search for a local minimum. Step number 3 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00916 0.01031 0.01050 0.01070 0.01578 Eigenvalues --- 0.01691 0.01791 0.02085 0.02129 0.02134 Eigenvalues --- 0.02188 0.02224 0.02237 0.04068 0.05687 Eigenvalues --- 0.07742 0.08535 0.11448 0.14720 0.15622 Eigenvalues --- 0.15982 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16008 0.21836 0.21999 0.22994 0.23571 Eigenvalues --- 0.24500 0.33647 0.33654 0.33799 0.33804 Eigenvalues --- 0.34653 0.34839 0.35194 0.36367 0.37227 Eigenvalues --- 0.37230 0.37686 0.39262 0.42085 0.43692 Eigenvalues --- 0.46097 0.47619 0.48295 0.876211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.67800561D-02 EMin= 9.16247064D-03 Quartic linear search produced a step of 0.03621. Iteration 1 RMS(Cart)= 0.07312197 RMS(Int)= 0.00560289 Iteration 2 RMS(Cart)= 0.00656367 RMS(Int)= 0.00090436 Iteration 3 RMS(Cart)= 0.00004119 RMS(Int)= 0.00090391 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00090391 Iteration 1 RMS(Cart)= 0.00022118 RMS(Int)= 0.00008858 Iteration 2 RMS(Cart)= 0.00006329 RMS(Int)= 0.00009720 Iteration 3 RMS(Cart)= 0.00001811 RMS(Int)= 0.00010245 Iteration 4 RMS(Cart)= 0.00000518 RMS(Int)= 0.00010414 Iteration 5 RMS(Cart)= 0.00000148 RMS(Int)= 0.00010463 Iteration 6 RMS(Cart)= 0.00000042 RMS(Int)= 0.00010478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94340 -0.03748 0.00504 -0.09720 -0.09372 2.84968 R2 2.67638 0.02587 0.00164 0.05114 0.05269 2.72907 R3 2.69070 -0.05644 -0.00157 -0.14964 -0.15198 2.53872 R4 2.67506 0.02656 0.00161 0.05218 0.05368 2.72875 R5 2.68905 -0.05704 -0.00161 -0.15286 -0.15510 2.53395 R6 2.60474 -0.01837 -0.00121 -0.03855 -0.03966 2.56508 R7 2.06952 -0.00194 -0.00017 -0.00543 -0.00560 2.06392 R8 2.65783 0.02794 0.00075 0.05717 0.05813 2.71596 R9 2.07288 -0.00205 -0.00015 -0.00564 -0.00580 2.06709 R10 2.60410 -0.01853 -0.00123 -0.03884 -0.03995 2.56415 R11 2.07257 -0.00235 -0.00016 -0.00640 -0.00655 2.06601 R12 2.07007 -0.00169 -0.00016 -0.00476 -0.00492 2.06515 R13 4.53534 0.02112 0.00000 0.00000 0.00000 4.53534 R14 2.03290 0.00200 0.00027 0.00355 0.00373 2.03663 R15 2.02767 0.00126 0.00014 0.00337 0.00350 2.03118 R16 4.52213 0.01328 0.00000 0.00000 0.00000 4.52213 R17 2.02595 -0.00023 0.00010 -0.00015 -0.00005 2.02589 R18 2.02890 0.00368 0.00017 0.00846 0.00872 2.03763 R19 2.75234 -0.00784 -0.00060 -0.01053 -0.01113 2.74121 R20 2.97464 -0.09069 -0.00437 -0.21086 -0.21523 2.75941 R21 4.19591 0.01386 0.00011 0.02830 0.02754 4.22345 R22 4.20320 0.01753 0.00017 0.03807 0.03741 4.24060 A1 2.04419 0.00183 -0.00136 0.00528 0.00440 2.04859 A2 2.12446 -0.00140 0.00612 -0.01262 -0.00888 2.11557 A3 2.11310 -0.00034 -0.00481 0.00641 0.00326 2.11637 A4 2.04441 0.00066 -0.00136 0.00289 0.00193 2.04634 A5 2.12236 -0.00051 0.00607 -0.01295 -0.00913 2.11323 A6 2.11499 -0.00005 -0.00475 0.00904 0.00586 2.12086 A7 2.11712 0.00246 0.00119 0.00642 0.00722 2.12434 A8 2.09090 -0.00405 -0.00061 -0.01562 -0.01605 2.07485 A9 2.07517 0.00159 -0.00058 0.00920 0.00882 2.08399 A10 2.12187 -0.00336 0.00017 -0.00963 -0.00954 2.11233 A11 2.07496 0.00356 -0.00009 0.01305 0.01300 2.08796 A12 2.08629 -0.00020 -0.00008 -0.00343 -0.00347 2.08282 A13 2.12119 -0.00397 0.00015 -0.01167 -0.01158 2.10961 A14 2.08674 0.00011 -0.00008 -0.00239 -0.00243 2.08431 A15 2.07519 0.00387 -0.00008 0.01405 0.01401 2.08920 A16 2.11735 0.00240 0.00120 0.00655 0.00737 2.12472 A17 2.09078 -0.00400 -0.00062 -0.01562 -0.01605 2.07473 A18 2.07505 0.00160 -0.00058 0.00907 0.00868 2.08374 A19 2.04708 0.00705 -0.00110 0.07464 0.07169 2.11877 A20 2.12124 -0.00018 0.00062 -0.02276 -0.02332 2.09793 A21 2.11385 -0.00716 0.00044 -0.05627 -0.05732 2.05653 A22 2.12489 -0.00105 0.00072 -0.02251 -0.02311 2.10177 A23 2.04225 0.00892 -0.00123 0.07527 0.07255 2.11479 A24 2.11487 -0.00820 0.00047 -0.05746 -0.05863 2.05624 A25 1.93877 0.00532 0.00078 0.04431 0.04407 1.98284 A26 2.18316 0.00149 0.00648 0.04398 0.05025 2.23341 A27 1.31489 0.02498 -0.00579 0.06587 0.06002 1.37491 A28 1.36221 0.00978 -0.00378 -0.00050 -0.00381 1.35840 A29 1.93279 0.00105 0.00427 0.02633 0.02983 1.96262 A30 0.91260 -0.02490 0.01284 -0.02303 -0.01056 0.90204 A31 1.49599 -0.00028 -0.00009 -0.01519 -0.01478 1.48121 A32 1.49875 0.00249 -0.00014 -0.01884 -0.01846 1.48029 D1 -0.00073 0.00013 -0.00001 0.00092 0.00091 0.00018 D2 -3.08566 -0.00178 0.00143 0.02076 0.02291 -3.06275 D3 3.08381 0.00204 -0.00147 -0.01715 -0.01934 3.06448 D4 -0.00112 0.00013 -0.00003 0.00269 0.00267 0.00155 D5 -0.01598 0.00044 -0.00038 -0.00601 -0.00663 -0.02260 D6 3.12513 0.00070 -0.00039 -0.00359 -0.00424 3.12090 D7 -3.10092 -0.00142 0.00095 0.01260 0.01405 -3.08687 D8 0.04019 -0.00116 0.00094 0.01502 0.01644 0.05663 D9 0.15343 0.00008 0.00374 0.10293 0.10843 0.26186 D10 -3.03599 -0.00695 0.00259 -0.00208 0.00179 -3.03420 D11 -3.04745 0.00214 0.00228 0.08409 0.08742 -2.96003 D12 0.04632 -0.00490 0.00112 -0.02093 -0.01923 0.02709 D13 0.01703 -0.00061 0.00039 0.00484 0.00547 0.02250 D14 -3.12490 -0.00088 0.00038 0.00233 0.00298 -3.12192 D15 3.10221 0.00127 -0.00092 -0.01567 -0.01716 3.08506 D16 -0.03972 0.00100 -0.00093 -0.01818 -0.01964 -0.05936 D17 3.03655 0.00761 -0.00257 0.00435 0.00042 3.03697 D18 -0.15666 0.00006 -0.00383 -0.10004 -0.10562 -0.26228 D19 -0.04610 0.00561 -0.00112 0.02523 0.02352 -0.02258 D20 3.04388 -0.00195 -0.00238 -0.07916 -0.08252 2.96135 D21 -0.01734 0.00060 -0.00041 -0.00564 -0.00626 -0.02360 D22 3.13546 -0.00004 -0.00014 -0.00454 -0.00476 3.13070 D23 3.12459 0.00087 -0.00040 -0.00315 -0.00376 3.12083 D24 -0.00580 0.00023 -0.00013 -0.00205 -0.00225 -0.00805 D25 -0.00014 0.00005 0.00000 0.00053 0.00052 0.00038 D26 -3.13031 -0.00064 0.00027 0.00107 0.00146 -3.12885 D27 3.13017 0.00071 -0.00027 -0.00048 -0.00087 3.12930 D28 0.00000 0.00002 0.00000 0.00007 0.00006 0.00007 D29 0.01713 -0.00060 0.00041 0.00539 0.00599 0.02313 D30 -3.12398 -0.00085 0.00042 0.00300 0.00359 -3.12039 D31 -3.13581 0.00007 0.00014 0.00475 0.00495 -3.13086 D32 0.00626 -0.00019 0.00015 0.00235 0.00255 0.00881 D33 -1.12943 -0.01870 0.00270 -0.13361 -0.12778 -1.25721 D34 2.05977 -0.01189 0.00385 -0.03002 -0.02445 2.03532 D35 1.13798 0.01998 -0.00259 0.13172 0.12578 1.26376 D36 -2.05492 0.01269 -0.00384 0.02903 0.02340 -2.03151 D37 -2.59130 0.01760 0.00241 0.08018 0.08279 -2.50851 D38 1.81570 0.00456 0.00344 0.02639 0.02913 1.84483 D39 -2.22637 0.01687 0.00318 0.08792 0.09075 -2.13562 D40 -1.23510 -0.00996 -0.00329 -0.07270 -0.07522 -1.31031 D41 -3.10904 -0.02341 -0.00219 -0.13722 -0.14011 3.03404 D42 2.21314 -0.01297 -0.00350 -0.08153 -0.08469 2.12845 Item Value Threshold Converged? Maximum Force 0.090692 0.000450 NO RMS Force 0.015858 0.000300 NO Maximum Displacement 0.304417 0.001800 NO RMS Displacement 0.070425 0.001200 NO Predicted change in Energy=-4.149799D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598827 -0.313072 0.842101 2 6 0 -0.090842 -0.314634 0.840287 3 6 0 0.571610 0.968148 0.867477 4 6 0 -0.126734 2.130941 0.919635 5 6 0 -1.563957 2.132512 0.921044 6 6 0 -2.261518 0.969751 0.870629 7 6 0 -2.296354 -1.455696 0.729473 8 6 0 0.600036 -1.457990 0.724271 9 1 0 1.663189 0.998642 0.848036 10 1 0 0.410265 3.083451 0.949232 11 1 0 -2.099954 3.084902 0.951587 12 1 0 -3.353787 0.999963 0.852764 13 16 0 -0.846092 -2.004485 -1.102350 14 8 0 -2.192885 -2.342890 -1.521661 15 8 0 0.147016 -3.016039 -1.452684 16 1 0 1.667598 -1.439792 0.627903 17 1 0 0.124147 -2.414706 0.868786 18 1 0 -1.828186 -2.415768 0.873002 19 1 0 -3.366550 -1.428639 0.633277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507987 0.000000 3 C 2.520509 1.443991 0.000000 4 C 2.854167 2.447125 1.357384 0.000000 5 C 2.447106 2.857466 2.432953 1.437225 0.000000 6 C 1.444163 2.522379 2.833130 2.430651 1.356888 7 C 1.343435 2.485676 3.757563 4.196114 3.667198 8 C 2.481879 1.340909 2.430527 3.666986 4.196819 9 H 3.515875 2.191205 1.092178 2.119209 3.421325 10 H 3.947696 3.436563 2.123023 1.093856 2.191492 11 H 3.436473 3.950414 3.409543 2.191954 1.093286 12 H 2.191816 3.517830 3.925553 3.420154 2.119155 13 S 2.684842 2.683251 3.837531 4.659146 4.660922 14 O 3.171819 3.756489 4.930860 5.499461 5.137274 15 O 3.952220 3.551321 4.630029 5.673996 5.921958 16 H 3.461923 2.098380 2.656456 4.006852 4.825996 17 H 2.717760 2.111240 3.412319 4.552848 4.850734 18 H 2.115393 2.726572 4.148485 4.854860 4.556201 19 H 2.100700 3.466140 4.616117 4.821724 4.001743 6 7 8 9 10 6 C 0.000000 7 C 2.429801 0.000000 8 C 3.755508 2.896395 0.000000 9 H 3.924878 4.660023 2.679674 0.000000 10 H 3.407687 5.289418 4.550968 2.434438 0.000000 11 H 2.122857 4.550269 5.289565 4.304004 2.510221 12 H 1.092833 2.676495 4.657334 5.016978 4.303292 13 S 3.839551 2.400000 2.393008 4.372559 5.628012 14 O 4.086729 2.421863 3.691568 5.625888 6.505912 15 O 5.204358 3.628572 2.715121 4.869267 6.560662 16 H 4.615492 3.965285 1.072057 2.448354 4.705727 17 H 4.140767 2.607284 1.078267 3.744332 5.506185 18 H 3.413139 1.077737 2.614521 4.883494 5.937835 19 H 2.651360 1.074852 3.967738 5.588926 5.892633 11 12 13 14 15 11 H 0.000000 12 H 2.434920 0.000000 13 S 5.629626 4.374667 0.000000 14 O 5.965444 4.261485 1.450583 0.000000 15 O 6.931874 5.805082 1.460219 2.435780 0.000000 16 H 5.896786 5.587242 3.103432 4.509938 3.020856 17 H 5.932889 4.874038 2.234954 3.329870 2.398197 18 H 5.507940 3.741000 2.244031 2.423371 3.109753 19 H 4.698685 2.438533 3.113953 2.618606 4.383631 16 17 18 19 16 H 0.000000 17 H 1.841391 0.000000 18 H 3.637734 1.952338 0.000000 19 H 5.034163 3.634936 1.843490 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 -0.661954 -0.694848 0.574881 2 6 0 -0.671633 0.810714 0.489934 3 6 0 -1.832126 1.431910 -0.103766 4 6 0 -2.886316 0.699498 -0.545068 5 6 0 -2.877020 -0.735433 -0.464430 6 6 0 -1.812641 -1.396632 0.056203 7 6 0 0.412728 -1.359530 1.031033 8 6 0 0.394288 1.532102 0.866027 9 1 0 -1.859080 2.519878 -0.195710 10 1 0 -3.752650 1.206225 -0.980054 11 1 0 -3.735214 -1.299953 -0.838721 12 1 0 -1.822833 -2.488970 0.087495 13 16 0 1.721867 0.021755 -0.431228 14 8 0 2.224361 -1.331289 -0.576017 15 8 0 2.774349 1.029836 -0.340172 16 1 0 0.413404 2.592943 0.712540 17 1 0 1.184843 1.094547 1.454439 18 1 0 1.199274 -0.854463 1.567475 19 1 0 0.440733 -2.433337 0.992824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9754504 0.7384304 0.6095977 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 338.2862470188 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.002254 0.007363 -0.006653 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.368494158820E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 1.0011 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 0.022203647 0.004189086 0.004423383 2 6 -0.023429282 0.006255390 0.005090609 3 6 0.002469316 0.021113520 -0.000024176 4 6 0.015749417 -0.002376268 -0.000635594 5 6 -0.015387806 -0.002193737 -0.000522189 6 6 -0.002659017 0.020659789 0.000012389 7 6 -0.004417221 0.005388178 0.022994583 8 6 0.005173096 0.003100672 0.016809924 9 1 -0.000161501 -0.003065727 0.000480246 10 1 -0.003275872 0.000329347 0.000340746 11 1 0.003267919 0.000388040 0.000327624 12 1 0.000182480 -0.003150502 0.000317672 13 16 -0.000504112 -0.042055698 -0.070369427 14 8 0.002209390 0.010416907 -0.001658037 15 8 -0.002660188 0.016024614 0.006374715 16 1 0.006419229 -0.007193506 -0.001559819 17 1 0.010893527 -0.010307470 0.009765187 18 1 -0.010039351 -0.010301407 0.010085117 19 1 -0.006033670 -0.007221228 -0.002252953 ------------------------------------------------------------------- Cartesian Forces: Max 0.070369427 RMS 0.014156409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024375445 RMS 0.007179457 Search for a local minimum. Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.03D-02 DEPred=-4.15D-02 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 8.4853D-01 1.5552D+00 Trust test= 9.70D-01 RLast= 5.18D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.01067 0.01093 0.01248 0.01582 Eigenvalues --- 0.01702 0.01798 0.02085 0.02131 0.02132 Eigenvalues --- 0.02186 0.02222 0.02238 0.04272 0.06172 Eigenvalues --- 0.07449 0.08104 0.10072 0.14732 0.15491 Eigenvalues --- 0.15861 0.15897 0.15998 0.16000 0.16001 Eigenvalues --- 0.16073 0.21647 0.21997 0.22702 0.23048 Eigenvalues --- 0.24465 0.32883 0.33654 0.33738 0.33804 Eigenvalues --- 0.33845 0.34430 0.35357 0.36139 0.37229 Eigenvalues --- 0.37283 0.37991 0.42017 0.43400 0.45155 Eigenvalues --- 0.46138 0.47620 0.52622 0.875831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.54958413D-02 EMin= 8.94761693D-03 Quartic linear search produced a step of 0.14833. Iteration 1 RMS(Cart)= 0.04600491 RMS(Int)= 0.00190007 Iteration 2 RMS(Cart)= 0.00348904 RMS(Int)= 0.00065678 Iteration 3 RMS(Cart)= 0.00000887 RMS(Int)= 0.00065675 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065675 Iteration 1 RMS(Cart)= 0.00017388 RMS(Int)= 0.00006572 Iteration 2 RMS(Cart)= 0.00004794 RMS(Int)= 0.00007198 Iteration 3 RMS(Cart)= 0.00001324 RMS(Int)= 0.00007567 Iteration 4 RMS(Cart)= 0.00000367 RMS(Int)= 0.00007681 Iteration 5 RMS(Cart)= 0.00000102 RMS(Int)= 0.00007713 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.00007722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84968 -0.01167 -0.01390 -0.04081 -0.05404 2.79565 R2 2.72907 0.01604 0.00782 0.03535 0.04314 2.77222 R3 2.53872 0.02060 -0.02254 0.05502 0.03291 2.57163 R4 2.72875 0.01628 0.00796 0.03560 0.04353 2.77228 R5 2.53395 0.02298 -0.02301 0.05982 0.03710 2.57105 R6 2.56508 -0.00300 -0.00588 -0.00707 -0.01292 2.55216 R7 2.06392 -0.00026 -0.00083 -0.00095 -0.00178 2.06213 R8 2.71596 0.01017 0.00862 0.02377 0.03245 2.74842 R9 2.06709 -0.00131 -0.00086 -0.00424 -0.00510 2.06199 R10 2.56415 -0.00251 -0.00593 -0.00573 -0.01162 2.55253 R11 2.06601 -0.00125 -0.00097 -0.00402 -0.00499 2.06102 R12 2.06515 -0.00027 -0.00073 -0.00102 -0.00175 2.06341 R13 4.53534 0.02438 0.00000 0.00000 0.00000 4.53534 R14 2.03663 0.00591 0.00055 0.01238 0.01310 2.04973 R15 2.03118 0.00603 0.00052 0.01751 0.01803 2.04921 R16 4.52213 0.02157 0.00000 0.00000 0.00000 4.52213 R17 2.02589 0.00641 -0.00001 0.01875 0.01874 2.04463 R18 2.03763 0.00722 0.00129 0.01472 0.01606 2.05369 R19 2.74121 -0.00400 -0.00165 -0.00550 -0.00715 2.73405 R20 2.75941 -0.01444 -0.03193 -0.03772 -0.06965 2.68976 R21 4.22345 0.01289 0.00409 0.07165 0.07685 4.30030 R22 4.24060 0.01397 0.00555 0.06747 0.07338 4.31399 A1 2.04859 0.00006 0.00065 0.00112 0.00164 2.05022 A2 2.11557 -0.00479 -0.00132 -0.02830 -0.03007 2.08551 A3 2.11637 0.00476 0.00048 0.02507 0.02563 2.14200 A4 2.04634 0.00022 0.00029 0.00363 0.00390 2.05024 A5 2.11323 -0.00488 -0.00135 -0.03245 -0.03435 2.07888 A6 2.12086 0.00470 0.00087 0.02672 0.02764 2.14849 A7 2.12434 0.00068 0.00107 0.00037 0.00140 2.12574 A8 2.07485 -0.00348 -0.00238 -0.01885 -0.02122 2.05363 A9 2.08399 0.00280 0.00131 0.01846 0.01979 2.10378 A10 2.11233 -0.00085 -0.00142 -0.00368 -0.00504 2.10729 A11 2.08796 0.00355 0.00193 0.02076 0.02266 2.11063 A12 2.08282 -0.00270 -0.00052 -0.01708 -0.01762 2.06520 A13 2.10961 -0.00074 -0.00172 -0.00265 -0.00430 2.10531 A14 2.08431 -0.00277 -0.00036 -0.01772 -0.01812 2.06619 A15 2.08920 0.00352 0.00208 0.02039 0.02243 2.11163 A16 2.12472 0.00064 0.00109 0.00086 0.00192 2.12664 A17 2.07473 -0.00355 -0.00238 -0.01972 -0.02210 2.05263 A18 2.08374 0.00292 0.00129 0.01885 0.02014 2.10388 A19 2.11877 0.00606 0.01063 0.06203 0.07097 2.18973 A20 2.09793 0.00399 -0.00346 0.01490 0.01199 2.10992 A21 2.05653 -0.01008 -0.00850 -0.07567 -0.08362 1.97291 A22 2.10177 0.00394 -0.00343 0.01924 0.01623 2.11800 A23 2.11479 0.00578 0.01076 0.04829 0.05716 2.17196 A24 2.05624 -0.00988 -0.00870 -0.07015 -0.07827 1.97798 A25 1.98284 0.01002 0.00654 0.09162 0.09499 2.07784 A26 2.23341 0.00647 0.00745 0.05534 0.06206 2.29547 A27 1.37491 0.01109 0.00890 0.05007 0.05948 1.43439 A28 1.35840 0.00071 -0.00057 -0.00642 -0.00699 1.35142 A29 1.96262 0.00204 0.00442 0.02169 0.02541 1.98803 A30 0.90204 -0.00632 -0.00157 -0.01149 -0.01270 0.88934 A31 1.48121 0.00391 -0.00219 -0.03663 -0.03875 1.44246 A32 1.48029 0.00513 -0.00274 -0.03420 -0.03664 1.44365 D1 0.00018 0.00009 0.00014 0.00261 0.00284 0.00302 D2 -3.06275 -0.00064 0.00340 0.03110 0.03388 -3.02887 D3 3.06448 0.00078 -0.00287 -0.02685 -0.02881 3.03567 D4 0.00155 0.00004 0.00040 0.00165 0.00224 0.00379 D5 -0.02260 0.00002 -0.00098 -0.01072 -0.01192 -0.03453 D6 3.12090 0.00029 -0.00063 -0.00411 -0.00498 3.11592 D7 -3.08687 -0.00021 0.00208 0.02126 0.02348 -3.06339 D8 0.05663 0.00005 0.00244 0.02787 0.03043 0.08706 D9 0.26186 -0.00053 0.01608 0.06487 0.08086 0.34272 D10 -3.03420 -0.00170 0.00027 0.06799 0.06809 -2.96611 D11 -2.96003 -0.00005 0.01297 0.03309 0.04623 -2.91380 D12 0.02709 -0.00122 -0.00285 0.03621 0.03346 0.06056 D13 0.02250 -0.00015 0.00081 0.00705 0.00793 0.03043 D14 -3.12192 -0.00042 0.00044 0.00077 0.00143 -3.12049 D15 3.08506 0.00013 -0.00254 -0.02442 -0.02747 3.05758 D16 -0.05936 -0.00015 -0.00291 -0.03071 -0.03398 -0.09334 D17 3.03697 0.00233 0.00006 -0.04886 -0.04830 2.98868 D18 -0.26228 0.00025 -0.01567 -0.07488 -0.09009 -0.35237 D19 -0.02258 0.00179 0.00349 -0.01795 -0.01412 -0.03669 D20 2.96135 -0.00029 -0.01224 -0.04396 -0.05591 2.90544 D21 -0.02360 0.00011 -0.00093 -0.00897 -0.01002 -0.03362 D22 3.13070 -0.00021 -0.00071 -0.00936 -0.01010 3.12060 D23 3.12083 0.00039 -0.00056 -0.00259 -0.00326 3.11757 D24 -0.00805 0.00007 -0.00033 -0.00298 -0.00335 -0.01140 D25 0.00038 0.00003 0.00008 0.00077 0.00089 0.00126 D26 -3.12885 -0.00035 0.00022 -0.00037 -0.00009 -3.12895 D27 3.12930 0.00039 -0.00013 0.00143 0.00126 3.13055 D28 0.00007 0.00002 0.00001 0.00029 0.00028 0.00034 D29 0.02313 -0.00010 0.00089 0.00929 0.01027 0.03340 D30 -3.12039 -0.00037 0.00053 0.00261 0.00308 -3.11730 D31 -3.13086 0.00024 0.00073 0.01017 0.01099 -3.11987 D32 0.00881 -0.00004 0.00038 0.00348 0.00380 0.01261 D33 -1.25721 -0.00687 -0.01895 -0.06110 -0.08009 -1.33730 D34 2.03532 -0.00689 -0.00363 -0.07154 -0.07517 1.96015 D35 1.26376 0.00762 0.01866 0.07210 0.09018 1.35394 D36 -2.03151 0.00677 0.00347 0.05423 0.05853 -1.97298 D37 -2.50851 0.01068 0.01228 0.07531 0.09082 -2.41769 D38 1.84483 -0.00297 0.00432 -0.03967 -0.03611 1.80871 D39 -2.13562 0.00576 0.01346 0.01502 0.02917 -2.10644 D40 -1.31031 0.00126 -0.01116 0.02642 0.01416 -1.29615 D41 3.03404 -0.01354 -0.02078 -0.09002 -0.11311 2.92093 D42 2.12845 -0.00481 -0.01256 -0.03704 -0.04946 2.07899 Item Value Threshold Converged? Maximum Force 0.021133 0.000450 NO RMS Force 0.006071 0.000300 NO Maximum Displacement 0.165022 0.001800 NO RMS Displacement 0.045632 0.001200 NO Predicted change in Energy=-1.053638D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583765 -0.292743 0.869764 2 6 0 -0.104401 -0.292527 0.860661 3 6 0 0.572212 1.009095 0.872537 4 6 0 -0.117373 2.169089 0.926002 5 6 0 -1.571758 2.169710 0.932214 6 6 0 -2.260551 1.008705 0.886038 7 6 0 -2.254365 -1.469101 0.734150 8 6 0 0.556775 -1.472268 0.711896 9 1 0 1.663103 1.013309 0.845482 10 1 0 0.400921 3.128894 0.953782 11 1 0 -2.089688 3.129001 0.964061 12 1 0 -3.352306 1.011553 0.867942 13 16 0 -0.858091 -2.091811 -1.115891 14 8 0 -2.201136 -2.347532 -1.589241 15 8 0 0.174389 -3.019271 -1.431741 16 1 0 1.627590 -1.502185 0.559818 17 1 0 0.122238 -2.449203 0.906403 18 1 0 -1.838627 -2.454755 0.913465 19 1 0 -3.326991 -1.483360 0.575468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479392 0.000000 3 C 2.518537 1.467026 0.000000 4 C 2.866023 2.462517 1.350545 0.000000 5 C 2.463274 2.867206 2.438687 1.454399 0.000000 6 C 1.466994 2.518498 2.832796 2.437479 1.350741 7 C 1.360850 2.454114 3.761668 4.223739 3.707577 8 C 2.449104 1.360541 2.486605 3.709420 4.224121 9 H 3.499787 2.197613 1.091234 2.124242 3.436439 10 H 3.956469 3.459790 2.128260 1.091158 2.193619 11 H 3.460229 3.957134 3.404128 2.193834 1.090644 12 H 2.197482 3.499937 3.924521 3.436285 2.125043 13 S 2.775981 2.777090 3.951611 4.782600 4.781696 14 O 3.263436 3.823790 5.001876 5.573903 5.211462 15 O 3.977686 3.573229 4.657864 5.706414 5.963459 16 H 3.445522 2.133910 2.741924 4.081328 4.884396 17 H 2.749929 2.169035 3.487614 4.624546 4.919822 18 H 2.177421 2.772285 4.220436 4.933844 4.632197 19 H 2.131435 3.447391 4.637280 4.874927 4.068542 6 7 8 9 10 6 C 0.000000 7 C 2.482465 0.000000 8 C 3.758042 2.811230 0.000000 9 H 3.923866 4.639106 2.723948 0.000000 10 H 3.403414 5.314164 4.610150 2.465874 0.000000 11 H 2.128599 4.606790 5.314040 4.309716 2.490630 12 H 1.091908 2.716067 4.634072 5.015459 4.310129 13 S 3.948141 2.400000 2.393008 4.454791 5.755382 14 O 4.170715 2.484476 3.696944 5.670579 6.574870 15 O 5.246487 3.604574 2.671071 4.864536 6.598634 16 H 4.639896 3.886008 1.081974 2.531911 4.806955 17 H 4.199432 2.576531 1.086766 3.790378 5.585256 18 H 3.489173 1.084669 2.596895 4.928915 6.016174 19 H 2.728394 1.084394 3.886178 5.586349 5.942503 11 12 13 14 15 11 H 0.000000 12 H 2.467190 0.000000 13 S 5.753252 4.448322 0.000000 14 O 6.043524 4.318147 1.446798 0.000000 15 O 6.976185 5.828693 1.423362 2.473693 0.000000 16 H 5.952264 5.586876 3.055204 4.471266 2.894763 17 H 6.001025 4.904158 2.275621 3.411253 2.407201 18 H 5.589626 3.782669 2.282864 2.531097 3.141800 19 H 4.791221 2.512125 3.053912 2.588496 4.318284 16 17 18 19 16 H 0.000000 17 H 1.811919 0.000000 18 H 3.612080 1.960886 0.000000 19 H 4.954642 3.597159 1.809165 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 -0.697345 -0.674764 0.594561 2 6 0 -0.705812 0.801097 0.492751 3 6 0 -1.877608 1.429989 -0.126566 4 6 0 -2.930476 0.702769 -0.558530 5 6 0 -2.921657 -0.748346 -0.461252 6 6 0 -1.859640 -1.396273 0.064876 7 6 0 0.418672 -1.308689 1.046840 8 6 0 0.408017 1.495661 0.850578 9 1 0 -1.878264 2.517079 -0.221579 10 1 0 -3.803317 1.186836 -0.999499 11 1 0 -3.787200 -1.298157 -0.832800 12 1 0 -1.844848 -2.486857 0.116564 13 16 0 1.799249 0.009802 -0.407667 14 8 0 2.252688 -1.346200 -0.628750 15 8 0 2.760578 1.057012 -0.335871 16 1 0 0.494527 2.557365 0.660926 17 1 0 1.194871 1.107501 1.491867 18 1 0 1.213052 -0.848793 1.624735 19 1 0 0.512160 -2.386969 0.979874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9833360 0.7139597 0.5951734 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 336.8015008631 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002349 0.000520 -0.000608 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.265057681075E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0008 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 -0.003242252 -0.004422721 0.000994805 2 6 0.003276608 -0.004086470 0.000843693 3 6 0.000627994 -0.001920234 -0.000571675 4 6 0.000847788 -0.000362139 -0.000479687 5 6 -0.000854369 -0.000952402 -0.000390023 6 6 -0.000729738 -0.001211451 -0.000281542 7 6 -0.007177806 0.017787024 0.020034251 8 6 0.007450992 0.018483679 0.018782838 9 1 -0.000520254 -0.002219810 0.000507660 10 1 -0.001818466 0.000099635 0.000195929 11 1 0.001748529 0.000175716 0.000128179 12 1 0.000609249 -0.002166076 0.000360063 13 16 -0.021466485 -0.015531837 -0.052668331 14 8 0.006979946 0.007381045 -0.000067054 15 8 0.012721356 -0.005167560 -0.001662484 16 1 0.000955258 -0.002342909 -0.000767456 17 1 0.006711778 -0.000529917 0.007688010 18 1 -0.004917194 -0.000647766 0.007868411 19 1 -0.001202934 -0.002365807 -0.000515590 ------------------------------------------------------------------- Cartesian Forces: Max 0.052668331 RMS 0.009894757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020259297 RMS 0.004412471 Search for a local minimum. Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.03D-02 DEPred=-1.05D-02 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 1.4270D+00 1.2019D+00 Trust test= 9.82D-01 RLast= 4.01D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00807 0.01114 0.01119 0.01352 0.01589 Eigenvalues --- 0.01732 0.01808 0.02083 0.02129 0.02132 Eigenvalues --- 0.02183 0.02219 0.02235 0.04274 0.05394 Eigenvalues --- 0.06891 0.07502 0.08878 0.14218 0.15525 Eigenvalues --- 0.15840 0.15977 0.15998 0.15999 0.16008 Eigenvalues --- 0.16517 0.21440 0.21994 0.22377 0.23639 Eigenvalues --- 0.24347 0.33563 0.33654 0.33789 0.33804 Eigenvalues --- 0.34148 0.34710 0.36038 0.36725 0.37230 Eigenvalues --- 0.37867 0.40325 0.41988 0.43372 0.45398 Eigenvalues --- 0.46138 0.47622 0.59971 0.879321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.52707026D-03 EMin= 8.07123154D-03 Quartic linear search produced a step of 0.23974. Iteration 1 RMS(Cart)= 0.04122911 RMS(Int)= 0.00229340 Iteration 2 RMS(Cart)= 0.00270687 RMS(Int)= 0.00111741 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00111740 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111740 Iteration 1 RMS(Cart)= 0.00024518 RMS(Int)= 0.00008893 Iteration 2 RMS(Cart)= 0.00006699 RMS(Int)= 0.00009738 Iteration 3 RMS(Cart)= 0.00001840 RMS(Int)= 0.00010232 Iteration 4 RMS(Cart)= 0.00000509 RMS(Int)= 0.00010385 Iteration 5 RMS(Cart)= 0.00000143 RMS(Int)= 0.00010429 Iteration 6 RMS(Cart)= 0.00000041 RMS(Int)= 0.00010441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79565 0.00150 -0.01295 -0.00857 -0.02033 2.77532 R2 2.77222 -0.00402 0.01034 -0.00739 0.00294 2.77516 R3 2.57163 -0.00767 0.00789 -0.02708 -0.01847 2.55316 R4 2.77228 -0.00443 0.01044 -0.00850 0.00191 2.77419 R5 2.57105 -0.00779 0.00889 -0.02890 -0.01952 2.55153 R6 2.55216 0.00024 -0.00310 0.00001 -0.00308 2.54908 R7 2.06213 -0.00054 -0.00043 -0.00201 -0.00244 2.05969 R8 2.74842 0.00010 0.00778 0.00262 0.01044 2.75885 R9 2.06199 -0.00077 -0.00122 -0.00301 -0.00424 2.05775 R10 2.55253 -0.00010 -0.00278 -0.00070 -0.00346 2.54907 R11 2.06102 -0.00067 -0.00120 -0.00265 -0.00385 2.05717 R12 2.06341 -0.00062 -0.00042 -0.00229 -0.00271 2.06069 R13 4.53534 0.02026 0.00000 0.00000 0.00000 4.53534 R14 2.04973 -0.00018 0.00314 -0.00687 -0.00375 2.04598 R15 2.04921 0.00130 0.00432 0.00517 0.00949 2.05870 R16 4.52213 0.01935 0.00000 0.00000 0.00000 4.52213 R17 2.04463 0.00112 0.00449 0.00464 0.00913 2.05377 R18 2.05369 0.00069 0.00385 -0.00491 -0.00106 2.05263 R19 2.73405 -0.00776 -0.00171 -0.01116 -0.01287 2.72118 R20 2.68976 0.01296 -0.01670 0.03503 0.01833 2.70810 R21 4.30030 0.01189 0.01842 0.09801 0.11766 4.41796 R22 4.31399 0.01192 0.01759 0.08866 0.10677 4.42076 A1 2.05022 0.00079 0.00039 0.00447 0.00463 2.05485 A2 2.08551 0.00201 -0.00721 0.00099 -0.00627 2.07924 A3 2.14200 -0.00277 0.00614 -0.00768 -0.00175 2.14025 A4 2.05024 0.00093 0.00094 0.00659 0.00746 2.05770 A5 2.07888 0.00210 -0.00823 -0.00143 -0.00989 2.06899 A6 2.14849 -0.00299 0.00663 -0.00709 -0.00062 2.14788 A7 2.12574 -0.00121 0.00034 -0.00777 -0.00742 2.11832 A8 2.05363 -0.00167 -0.00509 -0.01359 -0.01870 2.03493 A9 2.10378 0.00288 0.00474 0.02130 0.02601 2.12978 A10 2.10729 0.00029 -0.00121 0.00145 0.00032 2.10762 A11 2.11063 0.00156 0.00543 0.01262 0.01800 2.12863 A12 2.06520 -0.00185 -0.00422 -0.01400 -0.01827 2.04692 A13 2.10531 0.00046 -0.00103 0.00266 0.00174 2.10705 A14 2.06619 -0.00190 -0.00434 -0.01441 -0.01882 2.04738 A15 2.11163 0.00144 0.00538 0.01179 0.01711 2.12874 A16 2.12664 -0.00124 0.00046 -0.00741 -0.00689 2.11975 A17 2.05263 -0.00160 -0.00530 -0.01342 -0.01875 2.03388 A18 2.10388 0.00284 0.00483 0.02081 0.02560 2.12948 A19 2.18973 -0.00187 0.01701 0.01519 0.03027 2.22000 A20 2.10992 0.00313 0.00287 0.01072 0.01445 2.12436 A21 1.97291 -0.00130 -0.02005 -0.02832 -0.04740 1.92551 A22 2.11800 0.00309 0.00389 0.01496 0.01970 2.13769 A23 2.17196 -0.00204 0.01370 0.00688 0.01874 2.19070 A24 1.97798 -0.00111 -0.01876 -0.02321 -0.04105 1.93693 A25 2.07784 0.00451 0.02277 0.06568 0.08245 2.16029 A26 2.29547 0.00594 0.01488 0.06136 0.07309 2.36857 A27 1.43439 0.00700 0.01426 0.04654 0.06238 1.49678 A28 1.35142 0.00069 -0.00167 0.01259 0.00890 1.36032 A29 1.98803 0.00173 0.00609 0.01338 0.01873 2.00676 A30 0.88934 -0.00195 -0.00305 -0.00536 -0.00789 0.88145 A31 1.44246 0.00439 -0.00929 -0.04434 -0.05362 1.38884 A32 1.44365 0.00500 -0.00878 -0.03980 -0.04843 1.39522 D1 0.00302 -0.00003 0.00068 -0.00191 -0.00119 0.00183 D2 -3.02887 -0.00020 0.00812 0.01750 0.02542 -3.00345 D3 3.03567 0.00005 -0.00691 -0.02449 -0.03095 3.00472 D4 0.00379 -0.00012 0.00054 -0.00508 -0.00435 -0.00056 D5 -0.03453 0.00030 -0.00286 0.00109 -0.00179 -0.03632 D6 3.11592 0.00035 -0.00119 0.00334 0.00208 3.11800 D7 -3.06339 -0.00011 0.00563 0.02384 0.02937 -3.03402 D8 0.08706 -0.00006 0.00729 0.02609 0.03324 0.12030 D9 0.34272 -0.00073 0.01938 0.05282 0.07187 0.41459 D10 -2.96611 -0.00106 0.01632 0.03132 0.04713 -2.91899 D11 -2.91380 -0.00040 0.01108 0.02983 0.04098 -2.87282 D12 0.06056 -0.00072 0.00802 0.00833 0.01623 0.07679 D13 0.03043 -0.00026 0.00190 0.00148 0.00335 0.03378 D14 -3.12049 -0.00044 0.00034 -0.00612 -0.00563 -3.12612 D15 3.05758 0.00028 -0.00659 -0.01834 -0.02514 3.03244 D16 -0.09334 0.00010 -0.00815 -0.02594 -0.03412 -0.12746 D17 2.98868 0.00110 -0.01158 -0.04190 -0.05314 2.93554 D18 -0.35237 0.00063 -0.02160 -0.05325 -0.07416 -0.42654 D19 -0.03669 0.00064 -0.00338 -0.02226 -0.02556 -0.06225 D20 2.90544 0.00016 -0.01340 -0.03361 -0.04658 2.85886 D21 -0.03362 0.00030 -0.00240 -0.00002 -0.00242 -0.03604 D22 3.12060 -0.00006 -0.00242 -0.00668 -0.00918 3.11142 D23 3.11757 0.00051 -0.00078 0.00799 0.00730 3.12487 D24 -0.01140 0.00015 -0.00080 0.00132 0.00054 -0.01086 D25 0.00126 -0.00002 0.00021 -0.00087 -0.00061 0.00065 D26 -3.12895 -0.00033 -0.00002 -0.00483 -0.00481 -3.13376 D27 3.13055 0.00036 0.00030 0.00581 0.00609 3.13664 D28 0.00034 0.00005 0.00007 0.00185 0.00189 0.00224 D29 0.03340 -0.00029 0.00246 0.00027 0.00270 0.03610 D30 -3.11730 -0.00037 0.00074 -0.00221 -0.00162 -3.11892 D31 -3.11987 0.00001 0.00263 0.00416 0.00686 -3.11301 D32 0.01261 -0.00007 0.00091 0.00168 0.00254 0.01515 D33 -1.33730 -0.00253 -0.01920 -0.03234 -0.05191 -1.38921 D34 1.96015 -0.00261 -0.01802 -0.01523 -0.03381 1.92634 D35 1.35394 0.00308 0.02162 0.03814 0.05911 1.41305 D36 -1.97298 0.00308 0.01403 0.03120 0.04554 -1.92744 D37 -2.41769 0.00698 0.02177 0.09708 0.12475 -2.29294 D38 1.80871 -0.00101 -0.00866 -0.01612 -0.02665 1.78206 D39 -2.10644 0.00326 0.00699 -0.00435 0.00279 -2.10365 D40 -1.29615 0.00099 0.00339 0.07765 0.07850 -1.21766 D41 2.92093 -0.00712 -0.02712 -0.01551 -0.04547 2.87546 D42 2.07899 -0.00325 -0.01186 -0.01180 -0.02292 2.05607 Item Value Threshold Converged? Maximum Force 0.012964 0.000450 NO RMS Force 0.002894 0.000300 NO Maximum Displacement 0.269292 0.001800 NO RMS Displacement 0.042033 0.001200 NO Predicted change in Energy=-3.414413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578414 -0.298473 0.899429 2 6 0 -0.109863 -0.294776 0.884055 3 6 0 0.573607 1.004339 0.866508 4 6 0 -0.117702 2.162058 0.903357 5 6 0 -1.577558 2.159817 0.917024 6 6 0 -2.265207 0.999575 0.893829 7 6 0 -2.234741 -1.470511 0.754630 8 6 0 0.536655 -1.469487 0.725516 9 1 0 1.663007 0.982200 0.840225 10 1 0 0.380073 3.130420 0.918641 11 1 0 -2.078243 3.126188 0.939482 12 1 0 -3.355317 0.973864 0.882450 13 16 0 -0.862222 -2.096277 -1.112081 14 8 0 -2.194092 -2.205029 -1.648604 15 8 0 0.204345 -2.995798 -1.439138 16 1 0 1.601888 -1.525987 0.517589 17 1 0 0.136165 -2.448527 0.972345 18 1 0 -1.859071 -2.462312 0.972372 19 1 0 -3.305133 -1.506685 0.555180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468636 0.000000 3 C 2.515869 1.468039 0.000000 4 C 2.861452 2.456922 1.348917 0.000000 5 C 2.458354 2.860112 2.442374 1.459922 0.000000 6 C 1.468552 2.514149 2.838949 2.441974 1.348912 7 C 1.351075 2.431915 3.744892 4.207081 3.692904 8 C 2.423847 1.350210 2.478116 3.694310 4.204571 9 H 3.485749 2.185328 1.089942 2.137048 3.448759 10 H 3.948841 3.460231 2.135507 1.088916 2.185038 11 H 3.461175 3.947225 3.397039 2.185080 1.088605 12 H 2.185524 3.484598 3.929075 3.448825 2.137314 13 S 2.791272 2.792134 3.948448 4.769667 4.768995 14 O 3.241371 3.795714 4.928082 5.467664 5.100436 15 O 3.990324 3.576517 4.631787 5.674017 5.941973 16 H 3.430294 2.140157 2.753481 4.087479 4.884012 17 H 2.750969 2.169555 3.482074 4.618084 4.916985 18 H 2.183182 2.786708 4.236366 4.941854 4.631025 19 H 2.135378 3.433167 4.631068 4.872435 4.069237 6 7 8 9 10 6 C 0.000000 7 C 2.474192 0.000000 8 C 3.738318 2.771549 0.000000 9 H 3.928619 4.606035 2.700481 0.000000 10 H 3.396855 5.294592 4.606621 2.503381 0.000000 11 H 2.135304 4.603075 5.291852 4.313176 2.458408 12 H 1.090473 2.692025 4.598047 5.018509 4.313373 13 S 3.946687 2.400000 2.393008 4.434558 5.743299 14 O 4.091272 2.513305 3.692485 5.588373 6.456321 15 O 5.244466 3.617770 2.669416 4.811202 6.566623 16 H 4.634053 3.844345 1.086806 2.529592 4.830714 17 H 4.202637 2.573929 1.086203 3.757472 5.584534 18 H 3.486513 1.082686 2.605023 4.928201 6.024558 19 H 2.734496 1.089416 3.845742 5.564011 5.934272 11 12 13 14 15 11 H 0.000000 12 H 2.503331 0.000000 13 S 5.741233 4.429384 0.000000 14 O 5.927350 4.226114 1.439987 0.000000 15 O 6.953183 5.815426 1.433063 2.534106 0.000000 16 H 5.946771 5.563835 3.008802 4.423003 2.818199 17 H 5.998511 4.889917 2.337881 3.515503 2.473743 18 H 5.592892 3.748885 2.339365 2.654797 3.218334 19 H 4.807958 2.502548 3.015823 2.564909 4.302464 16 17 18 19 16 H 0.000000 17 H 1.790594 0.000000 18 H 3.614107 1.995284 0.000000 19 H 4.907202 3.592162 1.782797 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 -0.705421 -0.656791 0.633169 2 6 0 -0.702813 0.806560 0.508711 3 6 0 -1.851081 1.442019 -0.149173 4 6 0 -2.897344 0.714973 -0.592248 5 6 0 -2.900474 -0.739870 -0.470616 6 6 0 -1.857147 -1.386983 0.088200 7 6 0 0.403906 -1.280256 1.087138 8 6 0 0.414170 1.481525 0.854887 9 1 0 -1.820217 2.527445 -0.243369 10 1 0 -3.766207 1.178858 -1.056604 11 1 0 -3.770078 -1.271143 -0.853499 12 1 0 -1.828243 -2.473937 0.170822 13 16 0 1.811988 -0.012638 -0.386106 14 8 0 2.154757 -1.372345 -0.713624 15 8 0 2.760779 1.060607 -0.345960 16 1 0 0.558569 2.532093 0.616975 17 1 0 1.172767 1.132264 1.549426 18 1 0 1.186544 -0.856976 1.704000 19 1 0 0.527985 -2.359553 1.006199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518557 0.7207391 0.6034407 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 337.0691542388 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002808 -0.000217 0.003922 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.225181829255E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 1.0007 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 -0.004723363 0.004320743 0.001377457 2 6 0.004282642 0.005110086 0.000948693 3 6 0.000053887 -0.003062218 -0.000149230 4 6 -0.002548801 0.000051713 -0.000079811 5 6 0.002593971 -0.000194868 -0.000293701 6 6 -0.000211166 -0.002749296 0.000071607 7 6 -0.019253589 0.003999203 0.017733279 8 6 0.019267076 0.004240451 0.016426114 9 1 -0.000178866 0.000212729 0.000332508 10 1 0.000080675 0.000082861 -0.000062663 11 1 -0.000130206 0.000153476 -0.000068056 12 1 0.000178212 0.000245830 0.000350738 13 16 -0.009099404 -0.017197600 -0.047365975 14 8 0.009214770 0.002881547 -0.000540785 15 8 -0.001724969 0.001827357 0.000306737 16 1 -0.000249023 -0.000035434 0.000318921 17 1 0.003254237 -0.000009186 0.004862802 18 1 -0.000801426 -0.000100665 0.005482996 19 1 -0.000004658 0.000223270 0.000348370 ------------------------------------------------------------------- Cartesian Forces: Max 0.047365975 RMS 0.008651686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020756820 RMS 0.003849442 Search for a local minimum. Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.99D-03 DEPred=-3.41D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 2.0214D+00 1.0353D+00 Trust test= 1.17D+00 RLast= 3.45D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00697 0.01130 0.01176 0.01392 0.01593 Eigenvalues --- 0.01756 0.01818 0.02081 0.02126 0.02133 Eigenvalues --- 0.02171 0.02191 0.02216 0.03120 0.04412 Eigenvalues --- 0.06921 0.07777 0.08321 0.13948 0.15794 Eigenvalues --- 0.15869 0.15980 0.15998 0.16000 0.16016 Eigenvalues --- 0.17827 0.21644 0.21988 0.22064 0.23750 Eigenvalues --- 0.24211 0.33585 0.33654 0.33789 0.33804 Eigenvalues --- 0.33970 0.35349 0.36113 0.36736 0.37230 Eigenvalues --- 0.38385 0.40500 0.41992 0.43725 0.45954 Eigenvalues --- 0.47626 0.47735 0.64273 0.868001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.70309613D-03 EMin= 6.96775383D-03 Quartic linear search produced a step of 0.50599. Iteration 1 RMS(Cart)= 0.06108746 RMS(Int)= 0.00480135 Iteration 2 RMS(Cart)= 0.00425590 RMS(Int)= 0.00237513 Iteration 3 RMS(Cart)= 0.00001783 RMS(Int)= 0.00237510 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00237510 Iteration 1 RMS(Cart)= 0.00035469 RMS(Int)= 0.00012433 Iteration 2 RMS(Cart)= 0.00009732 RMS(Int)= 0.00013619 Iteration 3 RMS(Cart)= 0.00002685 RMS(Int)= 0.00014316 Iteration 4 RMS(Cart)= 0.00000747 RMS(Int)= 0.00014534 Iteration 5 RMS(Cart)= 0.00000210 RMS(Int)= 0.00014597 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00014615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77532 0.00846 -0.01028 0.01895 0.01069 2.78601 R2 2.77516 -0.00258 0.00149 -0.00200 -0.00054 2.77462 R3 2.55316 0.00388 -0.00935 0.01198 0.00360 2.55676 R4 2.77419 -0.00284 0.00097 -0.00266 -0.00172 2.77248 R5 2.55153 0.00463 -0.00988 0.01483 0.00600 2.55752 R6 2.54908 0.00050 -0.00156 -0.00093 -0.00246 2.54662 R7 2.05969 -0.00019 -0.00124 -0.00093 -0.00217 2.05753 R8 2.75885 -0.00168 0.00528 -0.00154 0.00379 2.76264 R9 2.05775 0.00011 -0.00214 0.00009 -0.00206 2.05570 R10 2.54907 0.00037 -0.00175 -0.00113 -0.00285 2.54622 R11 2.05717 0.00019 -0.00195 0.00041 -0.00154 2.05563 R12 2.06069 -0.00019 -0.00137 -0.00088 -0.00226 2.05844 R13 4.53534 0.02076 0.00000 0.00000 0.00000 4.53534 R14 2.04598 0.00096 -0.00190 -0.00469 -0.00710 2.03888 R15 2.05870 -0.00007 0.00480 0.00102 0.00582 2.06452 R16 4.52213 0.01974 0.00000 0.00000 0.00000 4.52213 R17 2.05377 -0.00030 0.00462 0.00000 0.00462 2.05838 R18 2.05263 0.00149 -0.00054 -0.00114 -0.00164 2.05099 R19 2.72118 -0.00854 -0.00651 -0.01462 -0.02113 2.70005 R20 2.70810 -0.00250 0.00928 -0.02255 -0.01328 2.69482 R21 4.41796 0.00908 0.05953 0.08388 0.14479 4.56274 R22 4.42076 0.00915 0.05403 0.07936 0.13412 4.55488 A1 2.05485 -0.00061 0.00234 -0.00139 0.00067 2.05552 A2 2.07924 0.00207 -0.00317 0.00564 0.00260 2.08183 A3 2.14025 -0.00143 -0.00088 -0.00510 -0.00622 2.13403 A4 2.05770 -0.00064 0.00378 -0.00130 0.00223 2.05993 A5 2.06899 0.00212 -0.00500 0.00572 0.00106 2.07005 A6 2.14788 -0.00143 -0.00031 -0.00439 -0.00505 2.14283 A7 2.11832 -0.00025 -0.00375 -0.00113 -0.00480 2.11352 A8 2.03493 0.00035 -0.00946 0.00077 -0.00875 2.02618 A9 2.12978 -0.00009 0.01316 0.00034 0.01344 2.14322 A10 2.10762 0.00091 0.00016 0.00273 0.00304 2.11065 A11 2.12863 -0.00049 0.00911 -0.00001 0.00900 2.13763 A12 2.04692 -0.00042 -0.00925 -0.00269 -0.01203 2.03490 A13 2.10705 0.00096 0.00088 0.00309 0.00412 2.11117 A14 2.04738 -0.00043 -0.00952 -0.00279 -0.01240 2.03497 A15 2.12874 -0.00053 0.00866 -0.00027 0.00830 2.13704 A16 2.11975 -0.00034 -0.00349 -0.00137 -0.00477 2.11498 A17 2.03388 0.00042 -0.00949 0.00117 -0.00836 2.02552 A18 2.12948 -0.00008 0.01295 0.00023 0.01314 2.14262 A19 2.22000 -0.00327 0.01532 -0.00474 0.00681 2.22682 A20 2.12436 0.00132 0.00731 0.00093 0.00927 2.13363 A21 1.92551 0.00189 -0.02399 -0.00365 -0.02643 1.89908 A22 2.13769 0.00182 0.00997 0.00538 0.01604 2.15373 A23 2.19070 -0.00387 0.00948 -0.00801 -0.00065 2.19005 A24 1.93693 0.00195 -0.02077 -0.00430 -0.02444 1.91249 A25 2.16029 -0.00087 0.04172 0.01702 0.04649 2.20677 A26 2.36857 0.00693 0.03699 0.07099 0.09828 2.46684 A27 1.49678 0.00486 0.03156 0.05270 0.08724 1.58402 A28 1.36032 -0.00016 0.00450 0.02046 0.01923 1.37955 A29 2.00676 0.00145 0.00948 -0.00291 0.00399 2.01075 A30 0.88145 0.00187 -0.00399 0.00493 0.00139 0.88284 A31 1.38884 0.00568 -0.02713 -0.03790 -0.06501 1.32383 A32 1.39522 0.00626 -0.02451 -0.03554 -0.05997 1.33525 D1 0.00183 -0.00003 -0.00060 -0.00225 -0.00284 -0.00101 D2 -3.00345 -0.00030 0.01286 -0.00214 0.01083 -2.99262 D3 3.00472 0.00005 -0.01566 -0.00933 -0.02479 2.97993 D4 -0.00056 -0.00022 -0.00220 -0.00922 -0.01112 -0.01168 D5 -0.03632 0.00037 -0.00091 0.01205 0.01119 -0.02514 D6 3.11800 0.00031 0.00105 0.00952 0.01064 3.12864 D7 -3.03402 -0.00001 0.01486 0.01847 0.03306 -3.00096 D8 0.12030 -0.00007 0.01682 0.01595 0.03251 0.15282 D9 0.41459 -0.00058 0.03637 0.03297 0.06920 0.48379 D10 -2.91899 -0.00071 0.02385 -0.02074 0.00251 -2.91647 D11 -2.87282 -0.00041 0.02073 0.02589 0.04684 -2.82598 D12 0.07679 -0.00054 0.00821 -0.02782 -0.01985 0.05694 D13 0.03378 -0.00032 0.00170 -0.00827 -0.00664 0.02714 D14 -3.12612 -0.00034 -0.00285 -0.00982 -0.01258 -3.13870 D15 3.03244 0.00027 -0.01272 -0.00753 -0.02038 3.01207 D16 -0.12746 0.00025 -0.01726 -0.00907 -0.02632 -0.15377 D17 2.93554 0.00096 -0.02689 0.02121 -0.00572 2.92982 D18 -0.42654 0.00062 -0.03753 -0.02150 -0.05854 -0.48508 D19 -0.06225 0.00058 -0.01293 0.02101 0.00801 -0.05424 D20 2.85886 0.00024 -0.02357 -0.02170 -0.04481 2.81404 D21 -0.03604 0.00031 -0.00122 0.00939 0.00821 -0.02783 D22 3.11142 0.00013 -0.00464 0.00494 0.00024 3.11167 D23 3.12487 0.00033 0.00369 0.01102 0.01480 3.13967 D24 -0.01086 0.00015 0.00027 0.00656 0.00684 -0.00402 D25 0.00065 0.00001 -0.00031 0.00050 0.00023 0.00088 D26 -3.13376 -0.00016 -0.00243 -0.00394 -0.00634 -3.14010 D27 3.13664 0.00018 0.00308 0.00475 0.00781 -3.13873 D28 0.00224 0.00001 0.00096 0.00031 0.00124 0.00348 D29 0.03610 -0.00034 0.00137 -0.01135 -0.01007 0.02604 D30 -3.11892 -0.00027 -0.00082 -0.00868 -0.00965 -3.12857 D31 -3.11301 -0.00016 0.00347 -0.00671 -0.00320 -3.11621 D32 0.01515 -0.00010 0.00128 -0.00404 -0.00278 0.01237 D33 -1.38921 -0.00054 -0.02627 -0.00450 -0.03071 -1.41993 D34 1.92634 -0.00044 -0.01711 0.04372 0.02591 1.95225 D35 1.41305 0.00109 0.02991 0.00055 0.02856 1.44161 D36 -1.92744 0.00086 0.02304 -0.03683 -0.01406 -1.94149 D37 -2.29294 0.00279 0.06312 0.10680 0.18088 -2.11206 D38 1.78206 0.00086 -0.01349 0.02314 0.00514 1.78720 D39 -2.10365 0.00139 0.00141 -0.01764 -0.01678 -2.12044 D40 -1.21766 0.00022 0.03972 0.10946 0.14190 -1.07576 D41 2.87546 -0.00168 -0.02301 0.06357 0.03667 2.91213 D42 2.05607 -0.00174 -0.01160 0.01293 0.00453 2.06060 Item Value Threshold Converged? Maximum Force 0.008539 0.000450 NO RMS Force 0.001780 0.000300 NO Maximum Displacement 0.467351 0.001800 NO RMS Displacement 0.061547 0.001200 NO Predicted change in Energy=-1.770926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580396 -0.316361 0.923111 2 6 0 -0.106319 -0.306793 0.899829 3 6 0 0.573967 0.992270 0.853782 4 6 0 -0.124704 2.144573 0.864598 5 6 0 -1.586426 2.136895 0.887783 6 6 0 -2.273422 0.977852 0.899959 7 6 0 -2.236927 -1.490108 0.775324 8 6 0 0.546899 -1.481816 0.744037 9 1 0 1.662190 0.962530 0.834771 10 1 0 0.357079 3.119879 0.858660 11 1 0 -2.078485 3.107015 0.893908 12 1 0 -3.361952 0.937829 0.905334 13 16 0 -0.858198 -2.066148 -1.102783 14 8 0 -2.141802 -1.957718 -1.720915 15 8 0 0.180535 -2.975014 -1.461365 16 1 0 1.611653 -1.551502 0.525159 17 1 0 0.173111 -2.455157 1.045444 18 1 0 -1.888049 -2.476858 1.037418 19 1 0 -3.310579 -1.536772 0.578754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474292 0.000000 3 C 2.521627 1.467131 0.000000 4 C 2.859836 2.451688 1.347613 0.000000 5 C 2.453518 2.857004 2.445122 1.461926 0.000000 6 C 1.468268 2.519256 2.847800 2.445297 1.347402 7 C 1.352980 2.440333 3.750930 4.204802 3.686590 8 C 2.432228 1.353383 2.476667 3.690025 4.203190 9 H 3.486794 2.177851 1.088796 2.142687 3.454772 10 H 3.945340 3.458108 2.138641 1.087828 2.178145 11 H 3.459545 3.942532 3.392530 2.178167 1.087792 12 H 2.178819 3.485435 3.936633 3.455092 2.142559 13 S 2.772646 2.769677 3.902968 4.705186 4.707254 14 O 3.162293 3.706352 4.765175 5.251891 4.886676 15 O 3.981838 3.574483 4.610210 5.631470 5.896801 16 H 3.445738 2.154323 2.766869 4.097698 4.895251 17 H 2.768429 2.171348 3.475942 4.612908 4.920139 18 H 2.185283 2.811170 4.257944 4.949432 4.626023 19 H 2.145115 3.447205 4.643425 4.876865 4.069894 6 7 8 9 10 6 C 0.000000 7 C 2.471374 0.000000 8 C 3.745463 2.784013 0.000000 9 H 3.936182 4.606743 2.688297 0.000000 10 H 3.392568 5.290348 4.607035 2.521515 0.000000 11 H 2.138077 4.601381 5.288901 4.312187 2.435852 12 H 1.089278 2.679078 4.599980 5.024698 4.312158 13 S 3.908935 2.400000 2.393007 4.390827 5.676181 14 O 3.937496 2.541440 3.678530 5.434127 6.219373 15 O 5.217557 3.612734 2.688431 4.792890 6.523910 16 H 4.651012 3.857190 1.089250 2.533530 4.848400 17 H 4.218085 2.610089 1.085336 3.733942 5.581197 18 H 3.478854 1.078928 2.646724 4.947186 6.032911 19 H 2.739015 1.092496 3.861408 5.571399 5.934177 11 12 13 14 15 11 H 0.000000 12 H 2.520474 0.000000 13 S 5.677807 4.396043 0.000000 14 O 5.700248 4.095136 1.428805 0.000000 15 O 6.902287 5.784533 1.426038 2.548629 0.000000 16 H 5.954400 5.574769 3.002536 4.392981 2.832095 17 H 6.002533 4.901903 2.414499 3.641293 2.560156 18 H 5.588962 3.721549 2.410339 2.818208 3.281938 19 H 4.814784 2.496587 3.020261 2.613754 4.291678 16 17 18 19 16 H 0.000000 17 H 1.776708 0.000000 18 H 3.656037 2.061290 0.000000 19 H 4.922546 3.632813 1.765709 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 -0.698150 -0.636699 0.684111 2 6 0 -0.678432 0.828573 0.522474 3 6 0 -1.801872 1.459923 -0.178778 4 6 0 -2.837643 0.728077 -0.634455 5 6 0 -2.858847 -0.724962 -0.474919 6 6 0 -1.844122 -1.370483 0.132642 7 6 0 0.403715 -1.265446 1.154348 8 6 0 0.443786 1.503178 0.864789 9 1 0 -1.753817 2.542673 -0.282788 10 1 0 -3.694636 1.175759 -1.132967 11 1 0 -3.728346 -1.245633 -0.870098 12 1 0 -1.823992 -2.452484 0.256726 13 16 0 1.796898 -0.038932 -0.367067 14 8 0 1.970381 -1.374642 -0.843789 15 8 0 2.780983 0.993122 -0.361999 16 1 0 0.619134 2.546317 0.604829 17 1 0 1.164124 1.188876 1.613310 18 1 0 1.162641 -0.863263 1.807314 19 1 0 0.522999 -2.350137 1.101772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9053734 0.7368321 0.6217256 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 337.6241823807 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.004685 -0.002447 0.007439 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.199848625560E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0006 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 -0.000858522 0.002597549 0.000352589 2 6 0.001196737 0.001881763 0.000287594 3 6 -0.000801578 -0.004668339 0.000108577 4 6 -0.004415798 0.001257590 0.000258350 5 6 0.004437527 0.001430467 -0.000093113 6 6 0.000799659 -0.004523609 0.000153161 7 6 -0.019903752 0.003108124 0.019932335 8 6 0.018069866 0.004684800 0.017910366 9 1 0.000297256 0.001416956 -0.000047240 10 1 0.001232516 0.000170825 -0.000193973 11 1 -0.001233838 0.000160335 -0.000143148 12 1 -0.000350136 0.001392633 0.000118208 13 16 -0.004873587 -0.012153116 -0.037492624 14 8 0.003221835 0.001471758 -0.003591067 15 8 0.000174748 -0.001436695 -0.000536852 16 1 -0.001711381 0.002050351 -0.000210938 17 1 0.000336678 -0.000067950 0.001312719 18 1 0.002661263 -0.001084820 0.002441178 19 1 0.001720508 0.002311378 -0.000566119 ------------------------------------------------------------------- Cartesian Forces: Max 0.037492624 RMS 0.007510997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019598218 RMS 0.003462182 Search for a local minimum. Step number 7 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.53D-03 DEPred=-1.77D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 2.0214D+00 1.1447D+00 Trust test= 1.43D+00 RLast= 3.82D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00410 0.01161 0.01212 0.01395 0.01598 Eigenvalues --- 0.01740 0.01825 0.02060 0.02124 0.02130 Eigenvalues --- 0.02152 0.02179 0.02215 0.02593 0.04412 Eigenvalues --- 0.06432 0.07681 0.07948 0.13718 0.15696 Eigenvalues --- 0.15914 0.15997 0.16000 0.16004 0.17021 Eigenvalues --- 0.17413 0.21642 0.21815 0.21998 0.24065 Eigenvalues --- 0.24123 0.33575 0.33654 0.33780 0.33804 Eigenvalues --- 0.33827 0.35480 0.36280 0.37227 0.37321 Eigenvalues --- 0.38617 0.40501 0.42021 0.43667 0.46107 Eigenvalues --- 0.47630 0.47821 0.64660 0.873141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.70249029D-03 EMin= 4.10269259D-03 Quartic linear search produced a step of 0.89103. Iteration 1 RMS(Cart)= 0.07728853 RMS(Int)= 0.02350744 Iteration 2 RMS(Cart)= 0.02614151 RMS(Int)= 0.00827639 Iteration 3 RMS(Cart)= 0.00134721 RMS(Int)= 0.00815979 Iteration 4 RMS(Cart)= 0.00004438 RMS(Int)= 0.00815974 Iteration 5 RMS(Cart)= 0.00000209 RMS(Int)= 0.00815974 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.00815974 Iteration 1 RMS(Cart)= 0.00106478 RMS(Int)= 0.00035485 Iteration 2 RMS(Cart)= 0.00029169 RMS(Int)= 0.00038863 Iteration 3 RMS(Cart)= 0.00008017 RMS(Int)= 0.00040845 Iteration 4 RMS(Cart)= 0.00002216 RMS(Int)= 0.00041460 Iteration 5 RMS(Cart)= 0.00000617 RMS(Int)= 0.00041637 Iteration 6 RMS(Cart)= 0.00000174 RMS(Int)= 0.00041686 Iteration 7 RMS(Cart)= 0.00000050 RMS(Int)= 0.00041700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78601 0.00320 0.00952 -0.00083 0.01459 2.80060 R2 2.77462 -0.00170 -0.00048 -0.00594 -0.00660 2.76802 R3 2.55676 0.00231 0.00321 0.00721 0.01240 2.56916 R4 2.77248 -0.00188 -0.00153 -0.00683 -0.00842 2.76405 R5 2.55752 0.00147 0.00534 0.00165 0.01104 2.56857 R6 2.54662 0.00135 -0.00220 0.00538 0.00338 2.54999 R7 2.05753 0.00026 -0.00193 0.00113 -0.00080 2.05673 R8 2.76264 -0.00302 0.00337 -0.01027 -0.00663 2.75601 R9 2.05570 0.00070 -0.00183 0.00305 0.00122 2.05691 R10 2.54622 0.00142 -0.00254 0.00581 0.00335 2.54957 R11 2.05563 0.00070 -0.00137 0.00311 0.00174 2.05737 R12 2.05844 0.00030 -0.00201 0.00128 -0.00073 2.05771 R13 4.53534 0.01960 0.00000 0.00000 0.00000 4.53534 R14 2.03888 0.00180 -0.00633 0.00195 -0.00723 2.03165 R15 2.06452 -0.00169 0.00519 -0.00626 -0.00108 2.06344 R16 4.52213 0.01840 0.00000 0.00000 0.00000 4.52213 R17 2.05838 -0.00176 0.00412 -0.00660 -0.00248 2.05590 R18 2.05099 0.00199 -0.00146 0.00423 0.00341 2.05440 R19 2.70005 -0.00123 -0.01883 -0.00389 -0.02271 2.67734 R20 2.69482 0.00118 -0.01183 0.01153 -0.00030 2.69453 R21 4.56274 0.00580 0.12901 0.04140 0.17384 4.73658 R22 4.55488 0.00638 0.11951 0.03975 0.16162 4.71650 A1 2.05552 -0.00068 0.00059 -0.00222 -0.00193 2.05359 A2 2.08183 0.00177 0.00232 0.00128 0.00243 2.08426 A3 2.13403 -0.00103 -0.00554 -0.00258 -0.00755 2.12648 A4 2.05993 -0.00069 0.00198 -0.00082 0.00013 2.06005 A5 2.07005 0.00197 0.00094 0.00014 0.00243 2.07248 A6 2.14283 -0.00120 -0.00450 -0.00246 -0.00799 2.13484 A7 2.11352 0.00078 -0.00428 0.00361 -0.00043 2.11309 A8 2.02618 0.00108 -0.00780 0.01017 0.00224 2.02842 A9 2.14322 -0.00186 0.01198 -0.01366 -0.00181 2.14141 A10 2.11065 -0.00002 0.00271 -0.00227 0.00099 2.11165 A11 2.13763 -0.00105 0.00802 -0.00706 0.00068 2.13831 A12 2.03490 0.00107 -0.01072 0.00934 -0.00167 2.03323 A13 2.11117 -0.00009 0.00367 -0.00221 0.00190 2.11307 A14 2.03497 0.00110 -0.01105 0.00925 -0.00203 2.03295 A15 2.13704 -0.00101 0.00740 -0.00705 0.00013 2.13716 A16 2.11498 0.00072 -0.00425 0.00391 -0.00036 2.11462 A17 2.02552 0.00108 -0.00745 0.00975 0.00231 2.02783 A18 2.14262 -0.00181 0.01171 -0.01362 -0.00191 2.14071 A19 2.22682 -0.00353 0.00607 0.00066 -0.00668 2.22014 A20 2.13363 -0.00071 0.00826 -0.01781 -0.00394 2.12969 A21 1.89908 0.00431 -0.02355 0.02136 0.00361 1.90269 A22 2.15373 -0.00036 0.01429 -0.01304 0.00281 2.15654 A23 2.19005 -0.00387 -0.00058 -0.00704 -0.01100 2.17905 A24 1.91249 0.00419 -0.02177 0.01953 -0.00139 1.91110 A25 2.20677 -0.00266 0.04142 0.00809 0.01659 2.22336 A26 2.46684 0.00564 0.08757 0.08137 0.12038 2.58722 A27 1.58402 0.00594 0.07774 0.07675 0.16234 1.74636 A28 1.37955 0.00023 0.01713 0.03690 0.03816 1.41771 A29 2.01075 -0.00035 0.00355 -0.03507 -0.04435 1.96640 A30 0.88284 -0.00029 0.00124 0.00574 0.00553 0.88837 A31 1.32383 0.00637 -0.05793 -0.01897 -0.07759 1.24624 A32 1.33525 0.00677 -0.05343 -0.01817 -0.07212 1.26313 D1 -0.00101 -0.00002 -0.00253 -0.00219 -0.00470 -0.00571 D2 -2.99262 -0.00041 0.00965 0.02059 0.03093 -2.96169 D3 2.97993 0.00025 -0.02209 -0.02621 -0.04754 2.93239 D4 -0.01168 -0.00013 -0.00991 -0.00343 -0.01191 -0.02358 D5 -0.02514 0.00030 0.00997 0.00210 0.01217 -0.01296 D6 3.12864 0.00023 0.00948 -0.00176 0.00795 3.13659 D7 -3.00096 -0.00025 0.02946 0.02651 0.05512 -2.94584 D8 0.15282 -0.00033 0.02897 0.02265 0.05089 0.20371 D9 0.48379 -0.00143 0.06166 0.04804 0.10923 0.59302 D10 -2.91647 -0.00042 0.00224 0.07345 0.07461 -2.84186 D11 -2.82598 -0.00110 0.04174 0.02295 0.06513 -2.76086 D12 0.05694 -0.00009 -0.01768 0.04836 0.03051 0.08745 D13 0.02714 -0.00027 -0.00592 0.00181 -0.00423 0.02290 D14 -3.13870 -0.00019 -0.01121 0.00715 -0.00402 3.14046 D15 3.01207 0.00043 -0.01816 -0.02173 -0.04023 2.97184 D16 -0.15377 0.00051 -0.02345 -0.01640 -0.04002 -0.19379 D17 2.92982 0.00095 -0.00509 -0.04452 -0.05084 2.87898 D18 -0.48508 0.00140 -0.05216 -0.04447 -0.09500 -0.58007 D19 -0.05424 0.00048 0.00714 -0.02076 -0.01440 -0.06864 D20 2.81404 0.00093 -0.03993 -0.02071 -0.05855 2.75549 D21 -0.02783 0.00027 0.00731 -0.00116 0.00622 -0.02161 D22 3.11167 0.00023 0.00022 0.00814 0.00839 3.12006 D23 3.13967 0.00014 0.01319 -0.00722 0.00593 -3.13758 D24 -0.00402 0.00010 0.00609 0.00209 0.00810 0.00408 D25 0.00088 0.00001 0.00020 0.00101 0.00129 0.00217 D26 -3.14010 -0.00006 -0.00565 0.00740 0.00171 -3.13838 D27 -3.13873 0.00005 0.00696 -0.00775 -0.00076 -3.13949 D28 0.00348 -0.00002 0.00111 -0.00136 -0.00034 0.00314 D29 0.02604 -0.00030 -0.00897 -0.00150 -0.01066 0.01538 D30 -3.12857 -0.00020 -0.00860 0.00281 -0.00612 -3.13470 D31 -3.11621 -0.00023 -0.00285 -0.00827 -0.01111 -3.12732 D32 0.01237 -0.00013 -0.00248 -0.00396 -0.00657 0.00579 D33 -1.41993 -0.00108 -0.02737 -0.03179 -0.05863 -1.47856 D34 1.95225 -0.00153 0.02308 -0.04999 -0.02696 1.92529 D35 1.44161 0.00191 0.02545 0.03347 0.05265 1.49426 D36 -1.94149 0.00188 -0.01252 0.02969 0.01459 -1.92690 D37 -2.11206 0.00345 0.16117 0.27392 0.45894 -1.65313 D38 1.78720 0.00229 0.00458 0.11432 0.10913 1.89633 D39 -2.12044 0.00170 -0.01496 -0.00370 -0.01685 -2.13729 D40 -1.07576 -0.00120 0.12644 0.16339 0.25598 -0.81978 D41 2.91213 -0.00169 0.03268 0.11988 0.14383 3.05596 D42 2.06060 -0.00225 0.00404 -0.00952 0.00972 2.07032 Item Value Threshold Converged? Maximum Force 0.006265 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.723929 0.001800 NO RMS Displacement 0.098296 0.001200 NO Predicted change in Energy=-2.331997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582477 -0.341068 0.969135 2 6 0 -0.101062 -0.320125 0.932570 3 6 0 0.566087 0.978532 0.844169 4 6 0 -0.143560 2.126076 0.823614 5 6 0 -1.601366 2.108224 0.861943 6 6 0 -2.282138 0.944922 0.921521 7 6 0 -2.237946 -1.520696 0.804226 8 6 0 0.565214 -1.492465 0.761719 9 1 0 1.654034 0.959599 0.820336 10 1 0 0.329049 3.105535 0.778100 11 1 0 -2.099459 3.076041 0.838878 12 1 0 -3.369905 0.901285 0.944885 13 16 0 -0.853249 -2.047530 -1.083911 14 8 0 -1.976019 -1.574631 -1.807121 15 8 0 0.057655 -3.073337 -1.472646 16 1 0 1.616590 -1.552440 0.488559 17 1 0 0.232470 -2.456657 1.137875 18 1 0 -1.916833 -2.493814 1.129450 19 1 0 -3.298910 -1.562853 0.549508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482013 0.000000 3 C 2.524537 1.462673 0.000000 4 C 2.859801 2.448995 1.349399 0.000000 5 C 2.451710 2.855307 2.444254 1.458420 0.000000 6 C 1.464774 2.521419 2.849474 2.445042 1.349175 7 C 1.359543 2.454407 3.756373 4.205446 3.684784 8 C 2.445671 1.359226 2.472372 3.687822 4.203460 9 H 3.491257 2.175006 1.088372 2.142900 3.452347 10 H 3.945820 3.456009 2.141190 1.088471 2.174433 11 H 3.458450 3.941613 3.391859 2.174445 1.088714 12 H 2.176908 3.489602 3.938038 3.453132 2.142734 13 S 2.767451 2.759694 3.858635 4.643414 4.649336 14 O 3.063356 3.548965 4.473286 4.896315 4.563736 15 O 4.014675 3.659294 4.695080 5.687459 5.920408 16 H 3.454331 2.160110 2.763301 4.091683 4.888264 17 H 2.792529 2.172133 3.463825 4.608861 4.927193 18 H 2.184447 2.839139 4.278255 4.957965 4.620589 19 H 2.148252 3.452150 4.635047 4.862053 4.056609 6 7 8 9 10 6 C 0.000000 7 C 2.468802 0.000000 8 C 3.751507 2.803624 0.000000 9 H 3.937499 4.615152 2.683577 0.000000 10 H 3.392214 5.290761 4.604090 2.522381 0.000000 11 H 2.140531 4.598954 5.289394 4.309104 2.429447 12 H 1.088892 2.677146 4.609636 5.025820 4.309152 13 S 3.875339 2.400000 2.393008 4.353786 5.605265 14 O 3.726572 2.625004 3.614354 5.148120 5.822427 15 O 5.230016 3.586728 2.783731 4.906197 6.581639 16 H 4.650199 3.867570 1.087937 2.534131 4.841314 17 H 4.235658 2.662761 1.087142 3.713823 5.574652 18 H 3.464331 1.075101 2.701570 4.977218 6.043189 19 H 2.731511 1.091926 3.870586 5.564868 5.916771 11 12 13 14 15 11 H 0.000000 12 H 2.520880 0.000000 13 S 5.612588 4.375509 0.000000 14 O 5.352130 3.955580 1.416785 0.000000 15 O 6.914559 5.778429 1.425882 2.548298 0.000000 16 H 5.945972 5.576211 2.969492 4.263506 2.930825 17 H 6.011492 4.928501 2.506493 3.785287 2.688062 18 H 5.580419 3.697591 2.495866 3.077637 3.317431 19 H 4.800183 2.496666 2.980642 2.702568 4.199665 16 17 18 19 16 H 0.000000 17 H 1.776234 0.000000 18 H 3.712412 2.149640 0.000000 19 H 4.915889 3.689946 1.764414 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 -0.697061 -0.597837 0.763168 2 6 0 -0.651061 0.866123 0.537184 3 6 0 -1.741335 1.479240 -0.220973 4 6 0 -2.773107 0.739815 -0.678768 5 6 0 -2.821901 -0.700601 -0.455592 6 6 0 -1.838927 -1.334737 0.216647 7 6 0 0.404447 -1.234510 1.242419 8 6 0 0.489336 1.539291 0.843511 9 1 0 -1.678490 2.555735 -0.368493 10 1 0 -3.606117 1.174573 -1.228176 11 1 0 -3.686206 -1.225356 -0.859209 12 1 0 -1.846025 -2.409309 0.392519 13 16 0 1.784885 -0.082452 -0.347283 14 8 0 1.661595 -1.300085 -1.061040 15 8 0 2.903331 0.801817 -0.330339 16 1 0 0.702076 2.549492 0.500231 17 1 0 1.161261 1.284188 1.659180 18 1 0 1.128800 -0.847292 1.936118 19 1 0 0.524778 -2.317354 1.169808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8857710 0.7448762 0.6435507 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 338.1213222470 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.006679 -0.004928 0.013625 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.167881373939E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 1.0005 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 0.004971639 -0.001084245 -0.001131916 2 6 -0.005187022 -0.001939874 -0.000304872 3 6 -0.001410545 -0.002422210 0.000237785 4 6 -0.003005342 0.001071465 0.000039845 5 6 0.002864246 0.001419220 -0.000010299 6 6 0.001691538 -0.002666040 0.000060001 7 6 -0.015140925 0.004189645 0.016806465 8 6 0.012430337 0.004954141 0.015065192 9 1 0.000524224 0.001461723 -0.000123334 10 1 0.001451853 -0.000154553 -0.000005194 11 1 -0.001395166 -0.000288887 0.000071520 12 1 -0.000572835 0.001371956 -0.000013646 13 16 0.003934630 -0.013723563 -0.021506359 14 8 -0.003762699 0.005087334 -0.008899537 15 8 -0.001004381 -0.000915652 0.000885126 16 1 -0.001343092 0.002558154 0.000261186 17 1 -0.001614302 0.000478475 -0.002444599 18 1 0.004961851 -0.002317719 0.000409464 19 1 0.001605991 0.002920633 0.000603173 ------------------------------------------------------------------- Cartesian Forces: Max 0.021506359 RMS 0.005754285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015669708 RMS 0.003100825 Search for a local minimum. Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.20D-03 DEPred=-2.33D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-01 DXNew= 2.0214D+00 2.0805D+00 Trust test= 1.37D+00 RLast= 6.94D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.01185 0.01393 0.01537 0.01602 Eigenvalues --- 0.01839 0.01867 0.02088 0.02124 0.02133 Eigenvalues --- 0.02172 0.02198 0.02216 0.02650 0.04375 Eigenvalues --- 0.05181 0.07237 0.08232 0.13248 0.15521 Eigenvalues --- 0.15601 0.15989 0.15999 0.16000 0.16062 Eigenvalues --- 0.18092 0.21331 0.21627 0.21999 0.23851 Eigenvalues --- 0.23993 0.33493 0.33648 0.33655 0.33796 Eigenvalues --- 0.33804 0.36283 0.36750 0.37116 0.37244 Eigenvalues --- 0.39780 0.41593 0.42043 0.44056 0.46022 Eigenvalues --- 0.47634 0.48429 0.65368 0.970991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.87239061D-03 EMin= 1.41711571D-03 Quartic linear search produced a step of 1.17235. Iteration 1 RMS(Cart)= 0.08301372 RMS(Int)= 0.07302688 Iteration 2 RMS(Cart)= 0.03977718 RMS(Int)= 0.04358375 Iteration 3 RMS(Cart)= 0.02678411 RMS(Int)= 0.02406639 Iteration 4 RMS(Cart)= 0.01313704 RMS(Int)= 0.02038904 Iteration 5 RMS(Cart)= 0.00106796 RMS(Int)= 0.02037355 Iteration 6 RMS(Cart)= 0.00006905 RMS(Int)= 0.02037348 Iteration 7 RMS(Cart)= 0.00000494 RMS(Int)= 0.02037348 Iteration 8 RMS(Cart)= 0.00000036 RMS(Int)= 0.02037348 Iteration 1 RMS(Cart)= 0.00164773 RMS(Int)= 0.00053832 Iteration 2 RMS(Cart)= 0.00045565 RMS(Int)= 0.00058984 Iteration 3 RMS(Cart)= 0.00012620 RMS(Int)= 0.00062034 Iteration 4 RMS(Cart)= 0.00003506 RMS(Int)= 0.00062987 Iteration 5 RMS(Cart)= 0.00000978 RMS(Int)= 0.00063262 Iteration 6 RMS(Cart)= 0.00000274 RMS(Int)= 0.00063339 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00063361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80060 -0.00448 0.01711 -0.01228 0.01126 2.81186 R2 2.76802 -0.00031 -0.00774 -0.00248 -0.01093 2.75709 R3 2.56916 -0.00108 0.01454 0.00304 0.01713 2.58629 R4 2.76405 0.00002 -0.00988 -0.00196 -0.01200 2.75205 R5 2.56857 -0.00118 0.01295 0.00284 0.02365 2.59222 R6 2.54999 0.00040 0.00396 0.00122 0.00593 2.55592 R7 2.05673 0.00050 -0.00094 0.00138 0.00044 2.05717 R8 2.75601 -0.00241 -0.00777 -0.00732 -0.01415 2.74186 R9 2.05691 0.00049 0.00142 0.00137 0.00280 2.05971 R10 2.54957 0.00042 0.00393 0.00112 0.00526 2.55483 R11 2.05737 0.00038 0.00204 0.00113 0.00317 2.06054 R12 2.05771 0.00052 -0.00085 0.00139 0.00054 2.05825 R13 4.53534 0.01567 0.00000 0.00000 0.00000 4.53534 R14 2.03165 0.00188 -0.00848 0.00378 -0.01236 2.01929 R15 2.06344 -0.00181 -0.00126 -0.00457 -0.00583 2.05761 R16 4.52213 0.01352 0.00000 0.00000 0.00000 4.52213 R17 2.05590 -0.00150 -0.00291 -0.00368 -0.00659 2.04931 R18 2.05440 0.00143 0.00400 0.00505 0.01277 2.06717 R19 2.67734 0.00922 -0.02663 0.00697 -0.01966 2.65768 R20 2.69453 -0.00022 -0.00035 -0.00432 -0.00467 2.68986 R21 4.73658 0.00179 0.20380 0.01185 0.22078 4.95737 R22 4.71650 0.00356 0.18948 0.02415 0.21835 4.93485 A1 2.05359 -0.00023 -0.00226 -0.00228 -0.00324 2.05035 A2 2.08426 0.00129 0.00285 0.01191 0.00653 2.09080 A3 2.12648 -0.00087 -0.00885 -0.00656 -0.00955 2.11694 A4 2.06005 -0.00036 0.00015 -0.00114 -0.00290 2.05716 A5 2.07248 0.00130 0.00285 0.00783 0.01172 2.08420 A6 2.13484 -0.00076 -0.00936 -0.00403 -0.01378 2.12106 A7 2.11309 0.00118 -0.00050 0.00518 0.00462 2.11771 A8 2.02842 0.00093 0.00263 0.00729 0.00994 2.03836 A9 2.14141 -0.00211 -0.00212 -0.01259 -0.01467 2.12674 A10 2.11165 -0.00088 0.00117 -0.00376 -0.00156 2.11009 A11 2.13831 -0.00098 0.00079 -0.00716 -0.00689 2.13142 A12 2.03323 0.00185 -0.00196 0.01092 0.00843 2.04166 A13 2.11307 -0.00098 0.00223 -0.00384 -0.00114 2.11193 A14 2.03295 0.00191 -0.00238 0.01103 0.00842 2.04136 A15 2.13716 -0.00092 0.00015 -0.00719 -0.00728 2.12988 A16 2.11462 0.00127 -0.00042 0.00601 0.00442 2.11904 A17 2.02783 0.00080 0.00270 0.00629 0.00957 2.03740 A18 2.14071 -0.00207 -0.00224 -0.01233 -0.01399 2.12672 A19 2.22014 -0.00329 -0.00783 -0.00509 -0.04437 2.17577 A20 2.12969 -0.00156 -0.00462 -0.02442 -0.01647 2.11321 A21 1.90269 0.00480 0.00423 0.01627 0.03298 1.93567 A22 2.15654 -0.00100 0.00330 -0.01116 -0.00918 2.14737 A23 2.17905 -0.00399 -0.01290 -0.01745 -0.02738 2.15167 A24 1.91110 0.00490 -0.00163 0.02061 0.01565 1.92675 A25 2.22336 -0.00244 0.01945 0.00180 -0.04430 2.17906 A26 2.58722 0.00341 0.14112 0.05312 0.04356 2.63078 A27 1.74636 0.00714 0.19031 0.11688 0.32886 2.07522 A28 1.41771 -0.00007 0.04474 0.02080 0.03412 1.45183 A29 1.96640 -0.00306 -0.05199 -0.05071 -0.13573 1.83066 A30 0.88837 -0.00340 0.00648 0.00372 0.00105 0.88942 A31 1.24624 0.00575 -0.09096 -0.00554 -0.09768 1.14856 A32 1.26313 0.00606 -0.08455 -0.01110 -0.09779 1.16535 D1 -0.00571 0.00000 -0.00551 -0.00363 -0.00890 -0.01461 D2 -2.96169 -0.00096 0.03627 -0.01858 0.01961 -2.94208 D3 2.93239 0.00094 -0.05573 0.01188 -0.04109 2.89130 D4 -0.02358 -0.00003 -0.01396 -0.00307 -0.01258 -0.03616 D5 -0.01296 0.00029 0.01427 0.00773 0.02194 0.00898 D6 3.13659 0.00037 0.00932 0.01227 0.02185 -3.12475 D7 -2.94584 -0.00093 0.06462 -0.01048 0.05264 -2.89320 D8 0.20371 -0.00085 0.05967 -0.00594 0.05255 0.25626 D9 0.59302 -0.00227 0.12805 0.00660 0.13331 0.72633 D10 -2.84186 -0.00175 0.08747 -0.05311 0.03237 -2.80948 D11 -2.76086 -0.00121 0.07635 0.02342 0.10073 -2.66013 D12 0.08745 -0.00068 0.03577 -0.03629 -0.00021 0.08724 D13 0.02290 -0.00031 -0.00496 -0.00335 -0.00850 0.01440 D14 3.14046 -0.00035 -0.00471 -0.00874 -0.01334 3.12712 D15 2.97184 0.00093 -0.04716 0.01352 -0.03474 2.93709 D16 -0.19379 0.00088 -0.04691 0.00813 -0.03958 -0.23337 D17 2.87898 0.00193 -0.05960 0.03356 -0.02937 2.84961 D18 -0.58007 0.00237 -0.11137 0.00309 -0.10403 -0.68410 D19 -0.06864 0.00086 -0.01688 0.01754 -0.00113 -0.06977 D20 2.75549 0.00131 -0.06864 -0.01293 -0.07579 2.67970 D21 -0.02161 0.00034 0.00729 0.00659 0.01385 -0.00775 D22 3.12006 0.00008 0.00984 -0.00285 0.00712 3.12718 D23 -3.13758 0.00033 0.00695 0.01204 0.01858 -3.11901 D24 0.00408 0.00008 0.00950 0.00259 0.01184 0.01593 D25 0.00217 -0.00003 0.00151 -0.00248 -0.00079 0.00138 D26 -3.13838 -0.00025 0.00201 -0.00838 -0.00647 3.13833 D27 -3.13949 0.00022 -0.00089 0.00642 0.00561 -3.13388 D28 0.00314 0.00000 -0.00039 0.00052 -0.00007 0.00307 D29 0.01538 -0.00030 -0.01250 -0.00490 -0.01760 -0.00222 D30 -3.13470 -0.00037 -0.00718 -0.00965 -0.01738 3.13111 D31 -3.12732 -0.00006 -0.01302 0.00137 -0.01162 -3.13893 D32 0.00579 -0.00013 -0.00770 -0.00338 -0.01140 -0.00561 D33 -1.47856 -0.00151 -0.06874 0.00810 -0.06019 -1.53874 D34 1.92529 -0.00127 -0.03160 0.06679 0.03742 1.96271 D35 1.49426 0.00244 0.06173 -0.01034 0.04020 1.53446 D36 -1.92690 0.00214 0.01711 -0.04119 -0.02906 -1.95596 D37 -1.65313 0.00481 0.53803 0.35124 0.89089 -0.76224 D38 1.89633 0.00304 0.12793 0.08913 0.21355 2.10987 D39 -2.13729 0.00130 -0.01975 -0.01675 -0.02062 -2.15791 D40 -0.81978 -0.00156 0.30010 0.16174 0.38360 -0.43618 D41 3.05596 -0.00201 0.16861 0.10046 0.25499 -2.97224 D42 2.07032 -0.00219 0.01139 -0.00132 0.05285 2.12317 Item Value Threshold Converged? Maximum Force 0.009223 0.000450 NO RMS Force 0.001887 0.000300 NO Maximum Displacement 0.837136 0.001800 NO RMS Displacement 0.148382 0.001200 NO Predicted change in Energy=-2.948606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588721 -0.373704 1.009912 2 6 0 -0.102449 -0.339890 0.947361 3 6 0 0.544011 0.958574 0.817126 4 6 0 -0.177131 2.101896 0.771099 5 6 0 -1.626090 2.072211 0.840682 6 6 0 -2.293993 0.902314 0.954887 7 6 0 -2.249862 -1.559389 0.836331 8 6 0 0.590672 -1.508444 0.758312 9 1 0 1.632186 0.964086 0.786994 10 1 0 0.293911 3.081214 0.687115 11 1 0 -2.142695 3.031643 0.801111 12 1 0 -3.380692 0.864627 1.017905 13 16 0 -0.866679 -2.003254 -1.074111 14 8 0 -1.533026 -1.140413 -1.962590 15 8 0 -0.229878 -3.220622 -1.446401 16 1 0 1.628016 -1.536187 0.443394 17 1 0 0.309063 -2.455946 1.226876 18 1 0 -1.942445 -2.493498 1.254377 19 1 0 -3.306024 -1.580619 0.572432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487972 0.000000 3 C 2.522039 1.456325 0.000000 4 C 2.859758 2.449279 1.352535 0.000000 5 C 2.452046 2.855011 2.439279 1.450932 0.000000 6 C 1.458992 2.519125 2.841903 2.440057 1.351960 7 C 1.368608 2.472021 3.761148 4.207788 3.684784 8 C 2.469958 1.371742 2.468160 3.691103 4.212114 9 H 3.494799 2.176013 1.088606 2.137404 3.441974 10 H 3.947779 3.453807 2.141274 1.089953 2.174414 11 H 3.456424 3.943504 3.393562 2.174574 1.090393 12 H 2.178230 3.493238 3.930958 3.443044 2.137357 13 S 2.742250 2.727119 3.786720 4.553300 4.566459 14 O 3.070296 3.339941 4.055447 4.452424 4.264733 15 O 3.998109 3.747660 4.815406 5.766219 5.932472 16 H 3.466946 2.163244 2.745647 4.074506 4.875200 17 H 2.825667 2.173744 3.447034 4.606305 4.939450 18 H 2.162964 2.849188 4.276734 4.946468 4.595315 19 H 2.144099 3.455845 4.618457 4.836358 4.029553 6 7 8 9 10 6 C 0.000000 7 C 2.464952 0.000000 8 C 3.764530 2.842062 0.000000 9 H 3.930253 4.630406 2.683091 0.000000 10 H 3.393605 5.294171 4.599793 2.506629 0.000000 11 H 2.140228 4.592418 5.299577 4.304036 2.439776 12 H 1.089177 2.680970 4.633636 5.019179 4.304113 13 S 3.820522 2.400000 2.393007 4.302691 5.504607 14 O 3.641906 2.919479 3.471145 4.691237 5.308556 15 O 5.198592 3.471440 2.909573 5.095794 6.673783 16 H 4.646512 3.897805 1.084448 2.523775 4.812445 17 H 4.257674 2.739422 1.093900 3.693341 5.563426 18 H 3.427072 1.068563 2.762806 4.995130 6.033282 19 H 2.708401 1.088839 3.901794 5.559449 5.891126 11 12 13 14 15 11 H 0.000000 12 H 2.505113 0.000000 13 S 5.522215 4.349889 0.000000 14 O 5.041407 4.039481 1.406381 0.000000 15 O 6.913826 5.717490 1.423411 2.508369 0.000000 16 H 5.933911 5.584007 2.957106 3.992191 3.140130 17 H 6.025448 4.968316 2.623326 3.911088 2.832242 18 H 5.547317 3.660803 2.611412 3.513879 3.279604 19 H 4.762204 2.486614 2.973235 3.124682 4.028395 16 17 18 19 16 H 0.000000 17 H 1.788698 0.000000 18 H 3.784486 2.251989 0.000000 19 H 4.935927 3.776684 1.777004 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 -0.681955 -0.597300 0.827911 2 6 0 -0.612676 0.868889 0.583885 3 6 0 -1.677486 1.479593 -0.199762 4 6 0 -2.707850 0.745880 -0.678685 5 6 0 -2.782216 -0.682456 -0.434698 6 6 0 -1.825490 -1.317855 0.278561 7 6 0 0.419971 -1.261957 1.293829 8 6 0 0.545661 1.545561 0.870320 9 1 0 -1.616769 2.555243 -0.355817 10 1 0 -3.518206 1.191874 -1.255234 11 1 0 -3.642202 -1.210436 -0.847759 12 1 0 -1.872471 -2.387558 0.478148 13 16 0 1.749267 -0.124852 -0.349327 14 8 0 1.353975 -0.906924 -1.449334 15 8 0 3.031636 0.473473 -0.195593 16 1 0 0.763000 2.535387 0.484271 17 1 0 1.161922 1.335435 1.749346 18 1 0 1.075390 -0.894246 2.053462 19 1 0 0.508432 -2.342601 1.194060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8880223 0.7433039 0.6758882 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 338.6308007506 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 -0.021703 -0.008071 0.012270 Ang= -3.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.120845329390E-01 A.U. after 19 cycles NFock= 18 Conv=0.42D-08 -V/T= 1.0004 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 0.013515863 0.000156402 -0.003079651 2 6 -0.010965863 -0.006237321 -0.000782141 3 6 -0.000974996 0.000118587 0.000814781 4 6 -0.000766592 0.001216388 0.000227410 5 6 0.000657926 0.001969063 0.000358794 6 6 0.001191098 -0.000911837 -0.000162134 7 6 -0.006797121 0.006491915 0.008884296 8 6 -0.000121043 0.006084864 0.011354233 9 1 0.000659877 0.000526926 -0.000556080 10 1 0.000876235 -0.000472422 -0.000056017 11 1 -0.000729576 -0.000629988 0.000140322 12 1 -0.000549013 0.000493491 -0.000270556 13 16 0.007084288 -0.018208999 0.003021619 14 8 -0.007831510 0.017504390 -0.013115771 15 8 0.000813223 -0.006087177 0.002650567 16 1 -0.000738002 0.001810633 -0.000185078 17 1 -0.002376098 0.002144204 -0.007392494 18 1 0.005825608 -0.007029094 -0.002105816 19 1 0.001225696 0.001059974 0.000253715 ------------------------------------------------------------------- Cartesian Forces: Max 0.018208999 RMS 0.005672093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022735726 RMS 0.003536407 Search for a local minimum. Step number 9 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.70D-03 DEPred=-2.95D-03 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.17D+00 DXNew= 3.3995D+00 3.5207D+00 Trust test= 1.60D+00 RLast= 1.17D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.01239 0.01482 0.01616 0.01681 Eigenvalues --- 0.01850 0.01885 0.02091 0.02126 0.02133 Eigenvalues --- 0.02187 0.02217 0.02240 0.03113 0.04127 Eigenvalues --- 0.04993 0.06387 0.08583 0.13456 0.15238 Eigenvalues --- 0.15722 0.15994 0.16000 0.16004 0.16450 Eigenvalues --- 0.18625 0.20926 0.21271 0.22001 0.23240 Eigenvalues --- 0.23672 0.33234 0.33654 0.33675 0.33799 Eigenvalues --- 0.33806 0.35910 0.36554 0.37065 0.37237 Eigenvalues --- 0.39268 0.40903 0.42012 0.44060 0.46034 Eigenvalues --- 0.47629 0.48659 0.64622 0.998271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.45509608D-03 EMin= 2.23131793D-03 Quartic linear search produced a step of 0.12524. Iteration 1 RMS(Cart)= 0.05931455 RMS(Int)= 0.01858753 Iteration 2 RMS(Cart)= 0.02016458 RMS(Int)= 0.00315340 Iteration 3 RMS(Cart)= 0.00101398 RMS(Int)= 0.00304728 Iteration 4 RMS(Cart)= 0.00001124 RMS(Int)= 0.00304727 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00304727 Iteration 1 RMS(Cart)= 0.00006104 RMS(Int)= 0.00002189 Iteration 2 RMS(Cart)= 0.00001744 RMS(Int)= 0.00002403 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00002537 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00002581 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81186 -0.01354 0.00141 -0.01971 -0.01701 2.79485 R2 2.75709 0.00091 -0.00137 -0.00375 -0.00513 2.75196 R3 2.58629 -0.00021 0.00215 0.01048 0.01240 2.59869 R4 2.75205 0.00165 -0.00150 -0.00289 -0.00429 2.74777 R5 2.59222 -0.00531 0.00296 0.00063 0.00499 2.59721 R6 2.55592 0.00013 0.00074 0.00349 0.00423 2.56015 R7 2.05717 0.00068 0.00006 0.00162 0.00168 2.05884 R8 2.74186 -0.00100 -0.00177 -0.00589 -0.00776 2.73410 R9 2.05971 -0.00004 0.00035 0.00083 0.00118 2.06089 R10 2.55483 0.00049 0.00066 0.00398 0.00453 2.55936 R11 2.06054 -0.00021 0.00040 0.00060 0.00100 2.06155 R12 2.05825 0.00052 0.00007 0.00123 0.00130 2.05955 R13 4.53534 0.00597 0.00000 0.00000 0.00000 4.53534 R14 2.01929 0.00567 -0.00155 0.01382 0.01092 2.03022 R15 2.05761 -0.00127 -0.00073 -0.00419 -0.00492 2.05269 R16 4.52213 0.00569 0.00000 0.00000 0.00000 4.52213 R17 2.04931 -0.00070 -0.00083 -0.00326 -0.00409 2.04522 R18 2.06717 -0.00028 0.00160 0.00673 0.00904 2.07621 R19 2.65768 0.02274 -0.00246 0.01465 0.01219 2.66987 R20 2.68986 0.00488 -0.00058 0.01081 0.01023 2.70009 R21 4.95737 -0.00405 0.02765 -0.01766 0.00949 4.96686 R22 4.93485 -0.00106 0.02735 -0.00179 0.02551 4.96036 A1 2.05035 0.00092 -0.00041 0.00161 0.00128 2.05163 A2 2.09080 -0.00038 0.00082 -0.00286 -0.00212 2.08867 A3 2.11694 -0.00024 -0.00120 0.00350 0.00219 2.11913 A4 2.05716 0.00066 -0.00036 0.00053 -0.00046 2.05670 A5 2.08420 0.00001 0.00147 -0.00069 0.00247 2.08667 A6 2.12106 -0.00042 -0.00173 -0.00022 -0.00317 2.11789 A7 2.11771 0.00095 0.00058 0.00254 0.00345 2.12116 A8 2.03836 0.00011 0.00124 0.00581 0.00689 2.04525 A9 2.12674 -0.00106 -0.00184 -0.00820 -0.01021 2.11653 A10 2.11009 -0.00168 -0.00020 -0.00323 -0.00332 2.10677 A11 2.13142 -0.00018 -0.00086 -0.00587 -0.00679 2.12463 A12 2.04166 0.00187 0.00106 0.00913 0.01013 2.05179 A13 2.11193 -0.00188 -0.00014 -0.00386 -0.00401 2.10792 A14 2.04136 0.00192 0.00105 0.00920 0.01025 2.05162 A15 2.12988 -0.00004 -0.00091 -0.00533 -0.00624 2.12364 A16 2.11904 0.00103 0.00055 0.00242 0.00306 2.12210 A17 2.03740 0.00004 0.00120 0.00567 0.00682 2.04422 A18 2.12672 -0.00106 -0.00175 -0.00812 -0.00992 2.11680 A19 2.17577 -0.00063 -0.00556 -0.01163 -0.02021 2.15556 A20 2.11321 -0.00118 -0.00206 -0.00788 -0.00876 2.10446 A21 1.93567 0.00198 0.00413 0.01542 0.02017 1.95585 A22 2.14737 -0.00195 -0.00115 -0.01363 -0.01586 2.13151 A23 2.15167 -0.00115 -0.00343 -0.00506 -0.00599 2.14568 A24 1.92675 0.00301 0.00196 0.01323 0.01337 1.94012 A25 2.17906 0.00432 -0.00555 0.00110 -0.01367 2.16539 A26 2.63078 -0.00478 0.00546 -0.04992 -0.06250 2.56828 A27 2.07522 0.00316 0.04119 0.08268 0.13841 2.21363 A28 1.45183 0.00069 0.00427 0.02881 0.02989 1.48173 A29 1.83066 -0.00519 -0.01700 -0.07581 -0.09608 1.73458 A30 0.88942 -0.00560 0.00013 -0.00362 -0.00035 0.88907 A31 1.14856 0.00454 -0.01223 0.00774 -0.00419 1.14437 A32 1.16535 0.00340 -0.01225 0.00070 -0.01155 1.15379 D1 -0.01461 0.00003 -0.00111 0.00112 0.00003 -0.01458 D2 -2.94208 -0.00118 0.00246 0.00306 0.00626 -2.93582 D3 2.89130 0.00145 -0.00515 0.01195 0.00666 2.89797 D4 -0.03616 0.00023 -0.00158 0.01389 0.01289 -0.02327 D5 0.00898 0.00011 0.00275 -0.00269 -0.00001 0.00897 D6 -3.12475 0.00027 0.00274 0.00148 0.00419 -3.12056 D7 -2.89320 -0.00131 0.00659 -0.01279 -0.00615 -2.89935 D8 0.25626 -0.00115 0.00658 -0.00861 -0.00195 0.25431 D9 0.72633 -0.00310 0.01670 0.01345 0.03089 0.75723 D10 -2.80948 -0.00214 0.00405 0.00350 0.00819 -2.80129 D11 -2.66013 -0.00147 0.01262 0.02440 0.03763 -2.62250 D12 0.08724 -0.00052 -0.00003 0.01445 0.01493 0.10217 D13 0.01440 -0.00017 -0.00107 0.00076 -0.00026 0.01414 D14 3.12712 -0.00011 -0.00167 0.00657 0.00499 3.13211 D15 2.93709 0.00112 -0.00435 -0.00128 -0.00587 2.93122 D16 -0.23337 0.00118 -0.00496 0.00453 -0.00062 -0.23399 D17 2.84961 0.00208 -0.00368 -0.00979 -0.01473 2.83488 D18 -0.68410 0.00242 -0.01303 -0.02495 -0.03855 -0.72265 D19 -0.06977 0.00069 -0.00014 -0.00787 -0.00865 -0.07842 D20 2.67970 0.00102 -0.00949 -0.02303 -0.03248 2.64722 D21 -0.00775 0.00021 0.00173 -0.00114 0.00052 -0.00723 D22 3.12718 0.00009 0.00089 0.00439 0.00525 3.13242 D23 -3.11901 0.00013 0.00233 -0.00749 -0.00524 -3.12424 D24 0.01593 0.00001 0.00148 -0.00196 -0.00051 0.01541 D25 0.00138 -0.00006 -0.00010 -0.00044 -0.00052 0.00086 D26 3.13833 -0.00017 -0.00081 0.00213 0.00137 3.13970 D27 -3.13388 0.00007 0.00070 -0.00564 -0.00499 -3.13888 D28 0.00307 -0.00005 -0.00001 -0.00308 -0.00310 -0.00003 D29 -0.00222 -0.00009 -0.00220 0.00242 0.00027 -0.00195 D30 3.13111 -0.00024 -0.00218 -0.00190 -0.00403 3.12707 D31 -3.13893 0.00003 -0.00145 -0.00032 -0.00175 -3.14068 D32 -0.00561 -0.00013 -0.00143 -0.00464 -0.00605 -0.01166 D33 -1.53874 -0.00222 -0.00754 -0.02187 -0.02846 -1.56720 D34 1.96271 -0.00253 0.00469 -0.00887 -0.00264 1.96007 D35 1.53446 0.00358 0.00503 0.02431 0.02762 1.56208 D36 -1.95596 0.00301 -0.00364 0.00597 0.00075 -1.95521 D37 -0.76224 0.00263 0.11158 0.25620 0.35857 -0.40366 D38 2.10987 0.00570 0.02675 0.14369 0.17365 2.28352 D39 -2.15791 0.00074 -0.00258 0.01282 0.01627 -2.14164 D40 -0.43618 0.00245 0.04804 0.11702 0.16008 -0.27610 D41 -2.97224 -0.00189 0.03194 0.11324 0.14060 -2.83164 D42 2.12317 -0.00453 0.00662 -0.00003 0.01049 2.13366 Item Value Threshold Converged? Maximum Force 0.022736 0.000450 NO RMS Force 0.003431 0.000300 NO Maximum Displacement 0.420550 0.001800 NO RMS Displacement 0.070222 0.001200 NO Predicted change in Energy=-2.403057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584263 -0.370606 1.006825 2 6 0 -0.107258 -0.331113 0.941650 3 6 0 0.532644 0.969046 0.821694 4 6 0 -0.190506 2.114143 0.786742 5 6 0 -1.635058 2.078250 0.859420 6 6 0 -2.294546 0.900015 0.964864 7 6 0 -2.241744 -1.565521 0.830786 8 6 0 0.593528 -1.494864 0.733047 9 1 0 1.621337 0.986370 0.783723 10 1 0 0.286472 3.091495 0.705327 11 1 0 -2.165629 3.030963 0.828703 12 1 0 -3.381644 0.864109 1.033675 13 16 0 -0.869771 -2.037607 -1.080974 14 8 0 -1.310481 -1.098600 -2.040211 15 8 0 -0.433539 -3.360803 -1.397818 16 1 0 1.624351 -1.494735 0.403285 17 1 0 0.333101 -2.444547 1.220270 18 1 0 -1.924784 -2.488586 1.279897 19 1 0 -3.294034 -1.582813 0.561904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478969 0.000000 3 C 2.512018 1.454056 0.000000 4 C 2.857441 2.451571 1.354774 0.000000 5 C 2.453814 2.854113 2.435300 1.446824 0.000000 6 C 1.456276 2.510068 2.831654 2.435738 1.354356 7 C 1.375170 2.468214 3.757837 4.213008 3.694042 8 C 2.466107 1.374385 2.466256 3.693578 4.213040 9 H 3.488126 2.179161 1.089493 2.134164 3.435409 10 H 3.946732 3.453276 2.139843 1.090575 2.177771 11 H 3.455487 3.943755 3.395913 2.177942 1.090923 12 H 2.180785 3.486922 3.921428 3.436120 2.134260 13 S 2.765555 2.754007 3.824510 4.602911 4.614224 14 O 3.144735 3.305794 3.982809 4.423542 4.313419 15 O 4.005964 3.841691 4.960579 5.899695 6.010163 16 H 3.452988 2.154605 2.727107 4.057677 4.857780 17 H 2.832503 2.176729 3.442571 4.609096 4.945660 18 H 2.162490 2.841215 4.266629 4.943282 4.595295 19 H 2.142596 3.444778 4.606836 4.832175 4.030396 6 7 8 9 10 6 C 0.000000 7 C 2.469743 0.000000 8 C 3.759010 2.837836 0.000000 9 H 3.921021 4.630091 2.686164 0.000000 10 H 3.395821 5.300510 4.596709 2.493905 0.000000 11 H 2.139182 4.597115 5.301435 4.303893 2.455949 12 H 1.089866 2.691401 4.632184 5.010713 4.303967 13 S 3.852928 2.400000 2.393008 4.339025 5.552968 14 O 3.740764 3.054159 3.387216 4.573538 5.257864 15 O 5.215379 3.385161 3.012837 5.280108 6.824499 16 H 4.626872 3.890303 1.082284 2.510104 4.786925 17 H 4.260969 2.748493 1.098684 3.690706 5.560135 18 H 3.423242 1.074344 2.761961 4.989637 6.029684 19 H 2.706619 1.086237 3.892322 5.550745 5.889800 11 12 13 14 15 11 H 0.000000 12 H 2.493183 0.000000 13 S 5.569247 4.381918 0.000000 14 O 5.100513 4.194129 1.412832 0.000000 15 O 6.986574 5.696785 1.428824 2.509832 0.000000 16 H 5.918351 5.569697 2.952690 3.839379 3.310754 17 H 6.031434 4.978088 2.628350 3.891487 2.877785 18 H 5.543195 3.663828 2.624909 3.651376 3.186649 19 H 4.757248 2.493526 2.963602 3.307559 3.896690 16 17 18 19 16 H 0.000000 17 H 1.799148 0.000000 18 H 3.788476 2.259102 0.000000 19 H 4.921730 3.785782 1.791866 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 -0.684337 -0.633825 0.798038 2 6 0 -0.634884 0.832545 0.611854 3 6 0 -1.715912 1.459511 -0.131496 4 6 0 -2.748050 0.735379 -0.627213 5 6 0 -2.802886 -0.698026 -0.438421 6 6 0 -1.824737 -1.345786 0.238271 7 6 0 0.435830 -1.303101 1.232072 8 6 0 0.523000 1.514047 0.901324 9 1 0 -1.673497 2.541213 -0.254447 10 1 0 -3.564783 1.203379 -1.177920 11 1 0 -3.658222 -1.229801 -0.857622 12 1 0 -1.864448 -2.423312 0.396917 13 16 0 1.771063 -0.095459 -0.354987 14 8 0 1.350481 -0.615280 -1.599572 15 8 0 3.110066 0.313450 -0.069676 16 1 0 0.710306 2.513703 0.531267 17 1 0 1.139965 1.295741 1.783822 18 1 0 1.067865 -0.949239 2.025501 19 1 0 0.533276 -2.374172 1.079686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9254156 0.7220255 0.6693826 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 337.9026005255 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999558 -0.029616 -0.000099 -0.002590 Ang= -3.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.903519197442E-02 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0003 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 0.010284252 -0.001766213 -0.003291644 2 6 -0.009856313 -0.004781325 -0.001533107 3 6 -0.000027624 0.001864979 0.000411770 4 6 0.000867365 0.000577093 -0.000039596 5 6 -0.000917648 0.001028470 0.000491889 6 6 0.000121027 0.000219570 -0.000395660 7 6 -0.001915712 0.007082137 0.005149896 8 6 -0.002490640 0.001272514 0.008210487 9 1 0.000362484 -0.000173342 -0.000374753 10 1 0.000154338 -0.000476288 0.000125321 11 1 -0.000017859 -0.000594046 0.000212000 12 1 -0.000244584 -0.000219144 -0.000362049 13 16 0.004988112 -0.016039718 0.007007955 14 8 -0.003176142 0.014139521 -0.008293358 15 8 -0.001472460 -0.001440388 0.004720132 16 1 0.000255828 0.000602162 -0.000210240 17 1 -0.001651825 0.004034846 -0.008498424 18 1 0.004205858 -0.005150037 -0.003704619 19 1 0.000531541 -0.000180790 0.000374000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016039718 RMS 0.004574222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016019001 RMS 0.002557871 Search for a local minimum. Step number 10 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.05D-03 DEPred=-2.40D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 5.0454D+00 1.4985D+00 Trust test= 1.27D+00 RLast= 4.99D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.01259 0.01502 0.01594 0.01800 Eigenvalues --- 0.01843 0.01878 0.02074 0.02127 0.02128 Eigenvalues --- 0.02165 0.02195 0.02223 0.02846 0.03492 Eigenvalues --- 0.04699 0.06003 0.07324 0.13458 0.14600 Eigenvalues --- 0.15118 0.15741 0.15996 0.16000 0.16003 Eigenvalues --- 0.17094 0.20753 0.21325 0.22000 0.23590 Eigenvalues --- 0.23675 0.31980 0.33540 0.33654 0.33781 Eigenvalues --- 0.33803 0.34028 0.36254 0.37210 0.37523 Eigenvalues --- 0.38774 0.41324 0.42009 0.43829 0.45996 Eigenvalues --- 0.47562 0.47979 0.63953 0.830021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.24467140D-03 EMin= 4.23348471D-03 Quartic linear search produced a step of 0.87489. Iteration 1 RMS(Cart)= 0.07686774 RMS(Int)= 0.01452139 Iteration 2 RMS(Cart)= 0.01818283 RMS(Int)= 0.00308243 Iteration 3 RMS(Cart)= 0.00060741 RMS(Int)= 0.00304909 Iteration 4 RMS(Cart)= 0.00000687 RMS(Int)= 0.00304909 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00304909 Iteration 1 RMS(Cart)= 0.00020601 RMS(Int)= 0.00007072 Iteration 2 RMS(Cart)= 0.00005787 RMS(Int)= 0.00007761 Iteration 3 RMS(Cart)= 0.00001653 RMS(Int)= 0.00008188 Iteration 4 RMS(Cart)= 0.00000481 RMS(Int)= 0.00008328 Iteration 5 RMS(Cart)= 0.00000142 RMS(Int)= 0.00008371 Iteration 6 RMS(Cart)= 0.00000043 RMS(Int)= 0.00008384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79485 -0.01038 -0.01488 -0.04444 -0.05838 2.73647 R2 2.75196 0.00071 -0.00449 0.00692 0.00252 2.75448 R3 2.59869 -0.00241 0.01085 -0.01079 -0.00031 2.59838 R4 2.74777 0.00206 -0.00375 0.01216 0.00857 2.75634 R5 2.59721 -0.00308 0.00437 -0.01653 -0.01111 2.58610 R6 2.56015 -0.00026 0.00370 -0.00261 0.00099 2.56114 R7 2.05884 0.00037 0.00147 0.00166 0.00313 2.06197 R8 2.73410 0.00034 -0.00679 0.00546 -0.00160 2.73250 R9 2.06089 -0.00037 0.00103 -0.00208 -0.00105 2.05984 R10 2.55936 0.00001 0.00396 -0.00131 0.00248 2.56184 R11 2.06155 -0.00052 0.00088 -0.00289 -0.00201 2.05953 R12 2.05955 0.00023 0.00114 0.00093 0.00207 2.06162 R13 4.53534 0.00105 0.00000 0.00000 0.00000 4.53534 R14 2.03022 0.00370 0.00956 0.03099 0.03925 2.06946 R15 2.05269 -0.00060 -0.00430 -0.00253 -0.00683 2.04586 R16 4.52213 0.00092 0.00000 0.00000 0.00000 4.52213 R17 2.04522 0.00031 -0.00358 0.00183 -0.00175 2.04347 R18 2.07621 -0.00324 0.00791 -0.00921 -0.00053 2.07568 R19 2.66987 0.01602 0.01067 0.03443 0.04510 2.71497 R20 2.70009 -0.00016 0.00895 -0.01504 -0.00609 2.69400 R21 4.96686 -0.00472 0.00831 -0.16276 -0.15541 4.81146 R22 4.96036 -0.00254 0.02232 -0.13854 -0.11760 4.84276 A1 2.05163 0.00114 0.00112 0.00430 0.00526 2.05690 A2 2.08867 0.00003 -0.00186 0.00895 0.00713 2.09580 A3 2.11913 -0.00094 0.00192 -0.00445 -0.00353 2.11560 A4 2.05670 0.00056 -0.00040 0.00134 0.00034 2.05704 A5 2.08667 -0.00001 0.00216 0.00687 0.01076 2.09743 A6 2.11789 -0.00034 -0.00277 -0.00064 -0.00518 2.11271 A7 2.12116 0.00028 0.00301 0.00287 0.00631 2.12747 A8 2.04525 -0.00029 0.00603 -0.00193 0.00386 2.04911 A9 2.11653 0.00001 -0.00893 -0.00087 -0.01003 2.10650 A10 2.10677 -0.00113 -0.00290 -0.00530 -0.00821 2.09856 A11 2.12463 0.00021 -0.00594 -0.00192 -0.00787 2.11675 A12 2.05179 0.00092 0.00886 0.00723 0.01608 2.06787 A13 2.10792 -0.00121 -0.00351 -0.00627 -0.00985 2.09807 A14 2.05162 0.00094 0.00897 0.00729 0.01629 2.06791 A15 2.12364 0.00028 -0.00546 -0.00101 -0.00644 2.11721 A16 2.12210 0.00037 0.00268 0.00315 0.00610 2.12820 A17 2.04422 -0.00038 0.00597 -0.00234 0.00346 2.04768 A18 2.11680 0.00001 -0.00868 -0.00092 -0.00977 2.10703 A19 2.15556 0.00084 -0.01768 0.03903 0.01888 2.17444 A20 2.10446 -0.00033 -0.00766 0.00274 -0.00527 2.09919 A21 1.95585 -0.00009 0.01765 -0.00574 0.01112 1.96697 A22 2.13151 -0.00085 -0.01387 -0.00581 -0.02179 2.10972 A23 2.14568 -0.00002 -0.00524 0.02353 0.02172 2.16740 A24 1.94012 0.00105 0.01170 0.00936 0.01827 1.95839 A25 2.16539 0.00555 -0.01196 0.06350 0.04601 2.21140 A26 2.56828 -0.00437 -0.05468 -0.06420 -0.12516 2.44312 A27 2.21363 0.00126 0.12110 -0.03097 0.10945 2.32308 A28 1.48173 -0.00056 0.02615 0.02550 0.05270 1.53442 A29 1.73458 -0.00495 -0.08406 -0.05079 -0.13689 1.59769 A30 0.88907 -0.00303 -0.00031 -0.00292 0.00307 0.89214 A31 1.14437 0.00252 -0.00367 0.07123 0.06790 1.21227 A32 1.15379 0.00165 -0.01011 0.06219 0.05141 1.20521 D1 -0.01458 0.00008 0.00003 0.01127 0.01130 -0.00328 D2 -2.93582 -0.00092 0.00548 -0.02613 -0.01978 -2.95559 D3 2.89797 0.00104 0.00583 0.05242 0.05807 2.95603 D4 -0.02327 0.00004 0.01128 0.01502 0.02699 0.00372 D5 0.00897 -0.00005 -0.00001 -0.01883 -0.01907 -0.01010 D6 -3.12056 0.00012 0.00366 -0.00934 -0.00578 -3.12634 D7 -2.89935 -0.00117 -0.00538 -0.06263 -0.06789 -2.96724 D8 0.25431 -0.00100 -0.00170 -0.05314 -0.05461 0.19971 D9 0.75723 -0.00275 0.02703 -0.12821 -0.09957 0.65765 D10 -2.80129 -0.00154 0.00717 -0.02309 -0.01509 -2.81638 D11 -2.62250 -0.00146 0.03292 -0.08416 -0.04996 -2.67246 D12 0.10217 -0.00025 0.01306 0.02096 0.03452 0.13669 D13 0.01414 -0.00009 -0.00023 0.00050 0.00042 0.01455 D14 3.13211 -0.00013 0.00436 0.00386 0.00847 3.14057 D15 2.93122 0.00097 -0.00514 0.03961 0.03390 2.96512 D16 -0.23399 0.00093 -0.00054 0.04296 0.04195 -0.19204 D17 2.83488 0.00128 -0.01289 0.02369 0.00928 2.84416 D18 -0.72265 0.00209 -0.03373 0.10757 0.07259 -0.65006 D19 -0.07842 0.00013 -0.00757 -0.01536 -0.02360 -0.10202 D20 2.64722 0.00094 -0.02841 0.06852 0.03971 2.68693 D21 -0.00723 0.00010 0.00046 -0.00560 -0.00530 -0.01254 D22 3.13242 -0.00007 0.00459 -0.00460 -0.00011 3.13232 D23 -3.12424 0.00014 -0.00458 -0.00909 -0.01381 -3.13805 D24 0.01541 -0.00003 -0.00045 -0.00809 -0.00861 0.00680 D25 0.00086 -0.00006 -0.00045 -0.00170 -0.00213 -0.00127 D26 3.13970 -0.00017 0.00120 -0.00040 0.00091 3.14062 D27 -3.13888 0.00010 -0.00437 -0.00265 -0.00715 3.13716 D28 -0.00003 -0.00001 -0.00271 -0.00135 -0.00411 -0.00415 D29 -0.00195 0.00006 0.00023 0.01435 0.01464 0.01269 D30 3.12707 -0.00013 -0.00353 0.00445 0.00101 3.12808 D31 -3.14068 0.00017 -0.00153 0.01298 0.01148 -3.12921 D32 -0.01166 -0.00002 -0.00529 0.00309 -0.00216 -0.01381 D33 -1.56720 -0.00059 -0.02490 0.07427 0.05047 -1.51673 D34 1.96007 -0.00163 -0.00231 -0.02370 -0.02474 1.93534 D35 1.56208 0.00117 0.02416 -0.06633 -0.04509 1.51699 D36 -1.95521 0.00152 0.00065 0.00570 0.00470 -1.95051 D37 -0.40366 0.00050 0.31371 -0.02385 0.27533 -0.12834 D38 2.28352 0.00506 0.15193 0.09280 0.24915 2.53268 D39 -2.14164 -0.00003 0.01423 0.00397 0.02588 -2.11576 D40 -0.27610 0.00322 0.14005 0.04072 0.18267 -0.09343 D41 -2.83164 -0.00117 0.12301 0.04589 0.16260 -2.66904 D42 2.13366 -0.00363 0.00918 -0.03198 -0.02184 2.11182 Item Value Threshold Converged? Maximum Force 0.016019 0.000450 NO RMS Force 0.002579 0.000300 NO Maximum Displacement 0.549009 0.001800 NO RMS Displacement 0.085643 0.001200 NO Predicted change in Energy=-4.405303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564190 -0.367137 0.973520 2 6 0 -0.118134 -0.320757 0.912700 3 6 0 0.518645 0.988387 0.822452 4 6 0 -0.202127 2.136086 0.811884 5 6 0 -1.645962 2.089842 0.875555 6 6 0 -2.287890 0.897796 0.944755 7 6 0 -2.221476 -1.567382 0.839273 8 6 0 0.599293 -1.469618 0.717186 9 1 0 1.608569 1.014745 0.778023 10 1 0 0.284633 3.109586 0.752725 11 1 0 -2.197002 3.030086 0.866140 12 1 0 -3.376245 0.853548 1.005768 13 16 0 -0.865325 -2.090836 -1.070401 14 8 0 -1.075210 -1.067523 -2.056747 15 8 0 -0.724062 -3.489045 -1.309981 16 1 0 1.632220 -1.431584 0.399461 17 1 0 0.333097 -2.444286 1.148055 18 1 0 -1.867422 -2.519248 1.248994 19 1 0 -3.273236 -1.588064 0.583447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448077 0.000000 3 C 2.489672 1.458592 0.000000 4 C 2.854376 2.460344 1.355299 0.000000 5 C 2.460290 2.854229 2.429309 1.445977 0.000000 6 C 1.457608 2.488722 2.810659 2.429284 1.355668 7 C 1.375004 2.446121 3.747066 4.218316 3.702408 8 C 2.441687 1.368506 2.461579 3.694907 4.211414 9 H 3.466153 2.187054 1.091148 2.130064 3.428894 10 H 3.943919 3.457610 2.135207 1.090018 2.186815 11 H 3.457326 3.943603 3.397820 2.186711 1.089859 12 H 2.185098 3.464526 3.901532 3.428924 2.130554 13 S 2.763541 2.761189 3.870385 4.674366 4.676987 14 O 3.148358 3.208001 3.880326 4.387987 4.346621 15 O 3.958093 3.917335 5.112631 6.034635 6.062215 16 H 3.417547 2.135671 2.697263 4.032764 4.834623 17 H 2.818637 2.183662 3.453070 4.623774 4.954720 18 H 2.190757 2.829570 4.263655 4.963507 4.629494 19 H 2.136273 3.416013 4.590598 4.832514 4.032412 6 7 8 9 10 6 C 0.000000 7 C 2.468327 0.000000 8 C 3.740623 2.825102 0.000000 9 H 3.901777 4.619564 2.682237 0.000000 10 H 3.398053 5.306798 4.590140 2.478267 0.000000 11 H 2.135673 4.597611 5.299886 4.307173 2.485498 12 H 1.090962 2.687399 4.613598 4.992617 4.307641 13 S 3.875108 2.400000 2.393008 4.379664 5.629439 14 O 3.787095 3.154476 3.265019 4.424300 5.214456 15 O 5.174337 3.248743 3.152581 5.484984 6.986713 16 H 4.592452 3.881089 1.081357 2.475559 4.750054 17 H 4.252107 2.718483 1.098402 3.705219 5.568136 18 H 3.456232 1.095114 2.732989 4.979300 6.046602 19 H 2.698324 1.082624 3.876649 5.535747 5.895338 11 12 13 14 15 11 H 0.000000 12 H 2.479401 0.000000 13 S 5.634482 4.391422 0.000000 14 O 5.156751 4.285356 1.436698 0.000000 15 O 7.028806 5.590606 1.425603 2.558267 0.000000 16 H 5.898070 5.538426 2.972010 3.673646 3.564745 17 H 6.037353 4.965398 2.546112 3.761590 2.872464 18 H 5.572280 3.702898 2.562680 3.696354 2.965828 19 H 4.750316 2.480007 2.964124 3.474609 3.700958 16 17 18 19 16 H 0.000000 17 H 1.809332 0.000000 18 H 3.761943 2.204108 0.000000 19 H 4.911399 3.749338 1.812835 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 -0.655048 -0.684208 0.715891 2 6 0 -0.645658 0.762074 0.644421 3 6 0 -1.772142 1.419583 -0.008424 4 6 0 -2.811347 0.717529 -0.522241 5 6 0 -2.822071 -0.726515 -0.448261 6 6 0 -1.791715 -1.387377 0.134373 7 6 0 0.471500 -1.361620 1.119174 8 6 0 0.484771 1.459691 0.973465 9 1 0 -1.757953 2.509545 -0.057258 10 1 0 -3.652276 1.219743 -1.000527 11 1 0 -3.672433 -1.262231 -0.869787 12 1 0 -1.797058 -2.475976 0.205954 13 16 0 1.801129 -0.024146 -0.365160 14 8 0 1.309628 -0.222501 -1.700519 15 8 0 3.165247 0.093104 0.032052 16 1 0 0.607168 2.491427 0.673680 17 1 0 1.167721 1.179928 1.786976 18 1 0 1.153700 -1.020963 1.905196 19 1 0 0.584325 -2.414899 0.895679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9822153 0.7077914 0.6633694 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 337.8767801845 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998848 -0.047511 -0.003102 -0.005944 Ang= -5.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.533670992252E-02 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010158100 -0.003103091 0.001408407 2 6 0.007509096 0.003781146 0.000616771 3 6 0.002125592 0.002439823 -0.000438745 4 6 0.001890101 -0.000983602 -0.000215621 5 6 -0.001861431 -0.001505864 0.000245756 6 6 -0.002462337 0.002333289 0.000247556 7 6 0.001412519 -0.001345508 0.001433791 8 6 0.001571294 -0.007453765 0.002646343 9 1 -0.000381176 -0.000979545 -0.000054359 10 1 -0.000919260 0.000074588 0.000209150 11 1 0.000855052 0.000138374 0.000044152 12 1 0.000216741 -0.000859271 -0.000607033 13 16 -0.002473109 0.005909152 -0.007411952 14 8 0.002453533 -0.006318275 0.006770046 15 8 -0.000256353 -0.000149354 0.002331075 16 1 0.001632528 -0.001132368 0.000270080 17 1 0.000519951 0.005439721 -0.004689817 18 1 -0.000565557 0.005135987 -0.004266197 19 1 -0.001109085 -0.001421437 0.001460595 ------------------------------------------------------------------- Cartesian Forces: Max 0.010158100 RMS 0.003224633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010326143 RMS 0.002009686 Search for a local minimum. Step number 11 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.70D-03 DEPred=-4.41D-03 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 5.90D-01 DXNew= 5.0454D+00 1.7713D+00 Trust test= 8.40D-01 RLast= 5.90D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00471 0.01210 0.01403 0.01624 0.01762 Eigenvalues --- 0.01796 0.01844 0.02044 0.02123 0.02129 Eigenvalues --- 0.02151 0.02197 0.02223 0.02737 0.03616 Eigenvalues --- 0.04585 0.05566 0.07176 0.13550 0.14868 Eigenvalues --- 0.15388 0.15868 0.15997 0.16000 0.16003 Eigenvalues --- 0.17176 0.21184 0.21356 0.22000 0.23683 Eigenvalues --- 0.23981 0.33253 0.33654 0.33659 0.33802 Eigenvalues --- 0.33812 0.36158 0.36498 0.37224 0.38467 Eigenvalues --- 0.39163 0.41663 0.41946 0.44203 0.46456 Eigenvalues --- 0.47607 0.48183 0.64303 0.885011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.45800585D-03 EMin= 4.71197341D-03 Quartic linear search produced a step of 0.02136. Iteration 1 RMS(Cart)= 0.04017944 RMS(Int)= 0.00180695 Iteration 2 RMS(Cart)= 0.00198267 RMS(Int)= 0.00035159 Iteration 3 RMS(Cart)= 0.00000649 RMS(Int)= 0.00035155 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035155 Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000880 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000970 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00001032 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73647 0.01033 -0.00125 0.01985 0.01870 2.75516 R2 2.75448 0.00052 0.00005 -0.00009 -0.00002 2.75446 R3 2.59838 -0.00204 -0.00001 -0.00409 -0.00407 2.59431 R4 2.75634 0.00044 0.00018 0.00074 0.00095 2.75729 R5 2.58610 0.00444 -0.00024 0.01278 0.01257 2.59868 R6 2.56114 0.00000 0.00002 0.00124 0.00124 2.56238 R7 2.06197 -0.00040 0.00007 -0.00036 -0.00029 2.06168 R8 2.73250 0.00263 -0.00003 0.00224 0.00217 2.73467 R9 2.05984 -0.00036 -0.00002 -0.00063 -0.00065 2.05918 R10 2.56184 -0.00033 0.00005 0.00062 0.00065 2.56249 R11 2.05953 -0.00031 -0.00004 -0.00066 -0.00071 2.05883 R12 2.06162 -0.00022 0.00004 0.00002 0.00006 2.06168 R13 4.53534 0.00186 0.00000 0.00000 0.00000 4.53534 R14 2.06946 -0.00564 0.00084 -0.01056 -0.00983 2.05964 R15 2.04586 0.00076 -0.00015 -0.00041 -0.00055 2.04531 R16 4.52213 0.00138 0.00000 0.00000 0.00000 4.52213 R17 2.04347 0.00144 -0.00004 0.00217 0.00213 2.04560 R18 2.07568 -0.00602 -0.00001 -0.01401 -0.01395 2.06173 R19 2.71497 -0.00951 0.00096 -0.00315 -0.00219 2.71277 R20 2.69400 -0.00027 -0.00013 0.00330 0.00317 2.69716 R21 4.81146 -0.00160 -0.00332 -0.04723 -0.05059 4.76086 R22 4.84276 -0.00213 -0.00251 -0.04072 -0.04329 4.79947 A1 2.05690 -0.00010 0.00011 0.00162 0.00169 2.05858 A2 2.09580 -0.00007 0.00015 0.00067 0.00104 2.09684 A3 2.11560 0.00017 -0.00008 -0.00193 -0.00221 2.11339 A4 2.05704 -0.00016 0.00001 -0.00068 -0.00073 2.05631 A5 2.09743 -0.00127 0.00023 0.00090 0.00135 2.09878 A6 2.11271 0.00145 -0.00011 0.00061 0.00030 2.11301 A7 2.12747 -0.00160 0.00013 -0.00455 -0.00436 2.12310 A8 2.04911 -0.00020 0.00008 -0.00061 -0.00055 2.04855 A9 2.10650 0.00180 -0.00021 0.00514 0.00490 2.11140 A10 2.09856 0.00167 -0.00018 0.00440 0.00421 2.10277 A11 2.11675 0.00005 -0.00017 -0.00032 -0.00049 2.11627 A12 2.06787 -0.00172 0.00034 -0.00408 -0.00373 2.06414 A13 2.09807 0.00180 -0.00021 0.00430 0.00408 2.10215 A14 2.06791 -0.00173 0.00035 -0.00379 -0.00344 2.06447 A15 2.11721 -0.00007 -0.00014 -0.00052 -0.00065 2.11656 A16 2.12820 -0.00161 0.00013 -0.00522 -0.00505 2.12314 A17 2.04768 -0.00006 0.00007 0.00049 0.00053 2.04821 A18 2.10703 0.00168 -0.00021 0.00487 0.00463 2.11166 A19 2.17444 -0.00061 0.00040 -0.01576 -0.01582 2.15862 A20 2.09919 0.00177 -0.00011 0.00484 0.00416 2.10334 A21 1.96697 -0.00143 0.00024 -0.00484 -0.00511 1.96186 A22 2.10972 0.00217 -0.00047 0.00248 0.00182 2.11154 A23 2.16740 -0.00179 0.00046 -0.00597 -0.00512 2.16228 A24 1.95839 -0.00045 0.00039 -0.00100 -0.00090 1.95749 A25 2.21140 0.00195 0.00098 0.00805 0.00792 2.21932 A26 2.44312 -0.00033 -0.00267 -0.03720 -0.04060 2.40252 A27 2.32308 0.00061 0.00234 0.06286 0.06700 2.39008 A28 1.53442 -0.00216 0.00113 0.00103 0.00195 1.53637 A29 1.59769 -0.00264 -0.00292 -0.04862 -0.05200 1.54569 A30 0.89214 0.00168 0.00007 0.00902 0.00979 0.90193 A31 1.21227 0.00162 0.00145 0.02120 0.02284 1.23511 A32 1.20521 0.00204 0.00110 0.01823 0.01944 1.22465 D1 -0.00328 0.00003 0.00024 0.00159 0.00181 -0.00147 D2 -2.95559 -0.00021 -0.00042 -0.00333 -0.00370 -2.95929 D3 2.95603 0.00000 0.00124 0.00353 0.00473 2.96076 D4 0.00372 -0.00023 0.00058 -0.00139 -0.00078 0.00295 D5 -0.01010 -0.00015 -0.00041 -0.00766 -0.00805 -0.01814 D6 -3.12634 -0.00032 -0.00012 -0.01380 -0.01391 -3.14025 D7 -2.96724 -0.00010 -0.00145 -0.00992 -0.01136 -2.97860 D8 0.19971 -0.00027 -0.00117 -0.01606 -0.01722 0.18249 D9 0.65765 0.00025 -0.00213 0.00425 0.00222 0.65987 D10 -2.81638 -0.00099 -0.00032 -0.05625 -0.05660 -2.87298 D11 -2.67246 0.00019 -0.00107 0.00665 0.00566 -2.66680 D12 0.13669 -0.00105 0.00074 -0.05385 -0.05316 0.08353 D13 0.01455 0.00010 0.00001 0.00468 0.00471 0.01926 D14 3.14057 0.00006 0.00018 0.00341 0.00360 -3.13901 D15 2.96512 0.00003 0.00072 0.00967 0.01038 2.97550 D16 -0.19204 -0.00002 0.00090 0.00840 0.00927 -0.18277 D17 2.84416 0.00040 0.00020 0.02044 0.02047 2.86464 D18 -0.65006 0.00008 0.00155 0.00420 0.00562 -0.64445 D19 -0.10202 0.00035 -0.00050 0.01551 0.01490 -0.08713 D20 2.68693 0.00003 0.00085 -0.00074 0.00004 2.68697 D21 -0.01254 -0.00014 -0.00011 -0.00522 -0.00535 -0.01789 D22 3.13232 -0.00014 0.00000 -0.00494 -0.00496 3.12736 D23 -3.13805 -0.00007 -0.00030 -0.00385 -0.00415 3.14098 D24 0.00680 -0.00008 -0.00018 -0.00357 -0.00376 0.00304 D25 -0.00127 0.00000 -0.00005 -0.00094 -0.00099 -0.00226 D26 3.14062 0.00007 0.00002 0.00317 0.00319 -3.13938 D27 3.13716 0.00001 -0.00015 -0.00120 -0.00137 3.13579 D28 -0.00415 0.00008 -0.00009 0.00290 0.00281 -0.00133 D29 0.01269 0.00015 0.00031 0.00746 0.00778 0.02047 D30 3.12808 0.00030 0.00002 0.01375 0.01379 -3.14131 D31 -3.12921 0.00007 0.00025 0.00324 0.00348 -3.12573 D32 -0.01381 0.00022 -0.00005 0.00952 0.00948 -0.00433 D33 -1.51673 -0.00004 0.00108 -0.00659 -0.00554 -1.52227 D34 1.93534 0.00058 -0.00053 0.04808 0.04730 1.98263 D35 1.51699 -0.00064 -0.00096 -0.00129 -0.00257 1.51442 D36 -1.95051 -0.00043 0.00010 -0.01557 -0.01569 -1.96621 D37 -0.12834 0.00127 0.00588 0.13229 0.13644 0.00810 D38 2.53268 0.00039 0.00532 0.07453 0.08039 2.61306 D39 -2.11576 -0.00140 0.00055 0.01030 0.01163 -2.10413 D40 -0.09343 0.00072 0.00390 0.07495 0.07916 -0.01427 D41 -2.66904 0.00052 0.00347 0.04963 0.05245 -2.61659 D42 2.11182 0.00103 -0.00047 0.00818 0.00800 2.11983 Item Value Threshold Converged? Maximum Force 0.010143 0.000450 NO RMS Force 0.002012 0.000300 NO Maximum Displacement 0.227795 0.001800 NO RMS Displacement 0.040530 0.001200 NO Predicted change in Energy=-7.617278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569982 -0.361711 0.961542 2 6 0 -0.114270 -0.312559 0.897011 3 6 0 0.519989 0.999217 0.820133 4 6 0 -0.208014 2.143122 0.830519 5 6 0 -1.652750 2.093170 0.896943 6 6 0 -2.297465 0.901280 0.947037 7 6 0 -2.226157 -1.559395 0.821182 8 6 0 0.609377 -1.463793 0.691921 9 1 0 1.609447 1.027455 0.769655 10 1 0 0.273063 3.119837 0.786035 11 1 0 -2.202205 3.033945 0.901126 12 1 0 -3.386257 0.853248 0.997017 13 16 0 -0.865588 -2.117045 -1.075626 14 8 0 -0.954666 -1.118662 -2.103277 15 8 0 -0.816929 -3.532684 -1.250900 16 1 0 1.648084 -1.422706 0.389970 17 1 0 0.341354 -2.433952 1.112967 18 1 0 -1.859549 -2.500948 1.229822 19 1 0 -3.289309 -1.583220 0.619735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457970 0.000000 3 C 2.498019 1.459093 0.000000 4 C 2.854175 2.458369 1.355955 0.000000 5 C 2.457125 2.855600 2.433809 1.447125 0.000000 6 C 1.457597 2.498449 2.822010 2.433424 1.356012 7 C 1.372848 2.453653 3.753373 4.216826 3.698075 8 C 2.457007 1.375160 2.467964 3.700969 4.220336 9 H 3.474963 2.187020 1.090993 2.133444 3.434222 10 H 3.943196 3.455964 2.135220 1.089672 2.185200 11 H 3.454539 3.944437 3.399561 2.185257 1.089485 12 H 2.185460 3.474911 3.912972 3.434054 2.133651 13 S 2.779824 2.777039 3.901899 4.713260 4.715566 14 O 3.216319 3.218353 3.899532 4.450156 4.450225 15 O 3.939170 3.934013 5.158940 6.076007 6.079643 16 H 3.436328 2.143690 2.706169 4.044046 4.849114 17 H 2.823175 2.180490 3.450262 4.618570 4.951560 18 H 2.175352 2.818831 4.252200 4.945139 4.610802 19 H 2.136586 3.431083 4.606505 4.839879 4.033734 6 7 8 9 10 6 C 0.000000 7 C 2.464923 0.000000 8 C 3.756113 2.840088 0.000000 9 H 3.912971 4.626694 2.685609 0.000000 10 H 3.399342 5.304954 4.596915 2.482792 0.000000 11 H 2.135285 4.594098 5.308334 4.309522 2.479430 12 H 1.090996 2.682833 4.628914 5.003908 4.309589 13 S 3.905346 2.400001 2.393008 4.406670 5.673380 14 O 3.897139 3.219222 3.221565 4.408427 5.274497 15 O 5.165554 3.189564 3.176353 5.546604 7.042246 16 H 4.612872 3.900560 1.082485 2.479705 4.762588 17 H 4.256133 2.728021 1.091020 3.702331 5.563822 18 H 3.441932 1.089913 2.731415 4.969438 6.028118 19 H 2.695110 1.082331 3.901183 5.553009 5.902278 11 12 13 14 15 11 H 0.000000 12 H 2.483267 0.000000 13 S 5.676865 4.412738 0.000000 14 O 5.275125 4.406005 1.435538 0.000000 15 O 7.047753 5.557965 1.427278 2.563790 0.000000 16 H 5.911662 5.558152 2.991426 3.617048 3.636036 17 H 6.034274 4.971338 2.519341 3.708622 2.852490 18 H 5.555223 3.692650 2.539770 3.720091 2.881929 19 H 4.751756 2.467410 3.005602 3.616789 3.662287 16 17 18 19 16 H 0.000000 17 H 1.803576 0.000000 18 H 3.764498 2.205021 0.000000 19 H 4.945342 3.761481 1.805172 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 -0.660984 -0.729422 0.662797 2 6 0 -0.657037 0.728542 0.664382 3 6 0 -1.794293 1.413184 0.058687 4 6 0 -2.837404 0.727810 -0.471215 5 6 0 -2.841307 -0.719309 -0.470141 6 6 0 -1.800285 -1.408820 0.058644 7 6 0 0.468380 -1.422196 1.022400 8 6 0 0.477750 1.417877 1.022350 9 1 0 -1.782699 2.504111 0.061640 10 1 0 -3.689633 1.245824 -0.910250 11 1 0 -3.696607 -1.233594 -0.907120 12 1 0 -1.793852 -2.499784 0.063912 13 16 0 1.817943 -0.000720 -0.362551 14 8 0 1.368379 -0.007818 -1.725860 15 8 0 3.168208 0.003738 0.099927 16 1 0 0.587067 2.469685 0.790997 17 1 0 1.162325 1.096217 1.808617 18 1 0 1.141343 -1.108673 1.820356 19 1 0 0.563348 -2.475600 0.792700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9873333 0.6994994 0.6544982 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 337.2508660839 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999511 -0.031165 0.002404 -0.000816 Ang= -3.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.449166454104E-02 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.0001 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 -0.002310816 -0.001498752 -0.000621656 2 6 0.004917713 -0.001977525 -0.001404664 3 6 -0.000053593 0.001561213 -0.000137325 4 6 0.001811420 -0.001675704 0.000000437 5 6 -0.001631095 -0.001894454 -0.000008318 6 6 -0.000398841 0.002727769 -0.000119802 7 6 0.001150785 0.000111717 0.004967341 8 6 -0.002629762 0.001141431 0.004183561 9 1 -0.000513865 -0.000696196 -0.000102915 10 1 -0.000700615 0.000222993 0.000111017 11 1 0.000658685 0.000343761 0.000055517 12 1 0.000478945 -0.000560277 -0.000234271 13 16 -0.001101306 0.004920529 -0.007839523 14 8 0.000659729 -0.006129336 0.007014540 15 8 0.000020416 0.001642376 0.002063457 16 1 0.000430370 -0.000568077 -0.000337867 17 1 0.000075475 0.002346954 -0.002825610 18 1 -0.000204710 0.001451578 -0.003854273 19 1 -0.000658937 -0.001470001 -0.000909647 ------------------------------------------------------------------- Cartesian Forces: Max 0.007839523 RMS 0.002407017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009325207 RMS 0.001317563 Search for a local minimum. Step number 12 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -8.45D-04 DEPred=-7.62D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 5.0454D+00 7.3872D-01 Trust test= 1.11D+00 RLast= 2.46D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00531 0.01228 0.01243 0.01637 0.01747 Eigenvalues --- 0.01839 0.01939 0.02109 0.02128 0.02139 Eigenvalues --- 0.02193 0.02221 0.02353 0.02771 0.03686 Eigenvalues --- 0.04696 0.05409 0.07131 0.11838 0.14908 Eigenvalues --- 0.15290 0.15789 0.15997 0.15998 0.16003 Eigenvalues --- 0.16960 0.21146 0.21355 0.21999 0.23551 Eigenvalues --- 0.24087 0.31533 0.33587 0.33657 0.33664 Eigenvalues --- 0.33805 0.33958 0.36844 0.37207 0.37983 Eigenvalues --- 0.39433 0.41234 0.41976 0.44421 0.46059 Eigenvalues --- 0.47694 0.47983 0.66027 0.819101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.93297345D-04 EMin= 5.30816826D-03 Quartic linear search produced a step of 0.18448. Iteration 1 RMS(Cart)= 0.02099146 RMS(Int)= 0.00043767 Iteration 2 RMS(Cart)= 0.00044338 RMS(Int)= 0.00023065 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00023065 Iteration 1 RMS(Cart)= 0.00002623 RMS(Int)= 0.00000818 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000938 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75516 0.00269 0.00345 0.01571 0.01910 2.77427 R2 2.75446 0.00056 0.00000 0.00617 0.00614 2.76060 R3 2.59431 -0.00042 -0.00075 -0.00503 -0.00581 2.58850 R4 2.75729 -0.00071 0.00017 0.00300 0.00315 2.76043 R5 2.59868 -0.00361 0.00232 -0.01131 -0.00897 2.58971 R6 2.56238 -0.00136 0.00023 -0.00562 -0.00536 2.55702 R7 2.06168 -0.00053 -0.00005 -0.00209 -0.00215 2.05953 R8 2.73467 0.00091 0.00040 0.00604 0.00650 2.74117 R9 2.05918 -0.00011 -0.00012 -0.00102 -0.00114 2.05804 R10 2.56249 -0.00137 0.00012 -0.00556 -0.00541 2.55708 R11 2.05883 -0.00004 -0.00013 -0.00083 -0.00096 2.05787 R12 2.06168 -0.00046 0.00001 -0.00166 -0.00165 2.06004 R13 4.53534 -0.00026 0.00000 0.00000 0.00000 4.53534 R14 2.05964 -0.00300 -0.00181 -0.01119 -0.01297 2.04667 R15 2.04531 0.00085 -0.00010 0.00319 0.00309 2.04840 R16 4.52213 0.00021 0.00000 0.00000 0.00000 4.52213 R17 2.04560 0.00049 0.00039 0.00308 0.00348 2.04908 R18 2.06173 -0.00315 -0.00257 -0.01582 -0.01839 2.04334 R19 2.71277 -0.00933 -0.00040 -0.01151 -0.01192 2.70086 R20 2.69716 -0.00188 0.00058 -0.01067 -0.01009 2.68707 R21 4.76086 -0.00055 -0.00933 -0.04960 -0.05874 4.70212 R22 4.79947 -0.00083 -0.00799 -0.05542 -0.06332 4.73615 A1 2.05858 -0.00035 0.00031 -0.00174 -0.00140 2.05718 A2 2.09684 -0.00045 0.00019 0.00175 0.00164 2.09847 A3 2.11339 0.00081 -0.00041 0.00015 0.00003 2.11342 A4 2.05631 0.00021 -0.00013 0.00094 0.00082 2.05713 A5 2.09878 -0.00047 0.00025 -0.00049 -0.00051 2.09827 A6 2.11301 0.00029 0.00006 -0.00007 0.00022 2.11323 A7 2.12310 -0.00049 -0.00081 -0.00377 -0.00464 2.11846 A8 2.04855 -0.00046 -0.00010 -0.00496 -0.00503 2.04352 A9 2.11140 0.00094 0.00090 0.00876 0.00970 2.12110 A10 2.10277 0.00063 0.00078 0.00383 0.00462 2.10739 A11 2.11627 0.00044 -0.00009 0.00457 0.00448 2.12075 A12 2.06414 -0.00106 -0.00069 -0.00842 -0.00911 2.05503 A13 2.10215 0.00062 0.00075 0.00417 0.00493 2.10708 A14 2.06447 -0.00107 -0.00063 -0.00857 -0.00921 2.05526 A15 2.11656 0.00045 -0.00012 0.00439 0.00427 2.12082 A16 2.12314 -0.00062 -0.00093 -0.00366 -0.00467 2.11847 A17 2.04821 -0.00028 0.00010 -0.00384 -0.00371 2.04450 A18 2.11166 0.00090 0.00085 0.00756 0.00845 2.12011 A19 2.15862 0.00012 -0.00292 0.01227 0.00823 2.16685 A20 2.10334 0.00155 0.00077 0.02100 0.02114 2.12448 A21 1.96186 -0.00109 -0.00094 -0.00698 -0.00876 1.95310 A22 2.11154 0.00037 0.00034 0.00854 0.00865 2.12019 A23 2.16228 0.00052 -0.00095 0.00945 0.00788 2.17016 A24 1.95749 -0.00064 -0.00017 -0.00234 -0.00279 1.95471 A25 2.21932 0.00154 0.00146 0.01818 0.01927 2.23859 A26 2.40252 0.00016 -0.00749 -0.00692 -0.01460 2.38792 A27 2.39008 0.00053 0.01236 0.01382 0.02652 2.41661 A28 1.53637 -0.00155 0.00036 -0.01579 -0.01544 1.52094 A29 1.54569 -0.00182 -0.00959 -0.02441 -0.03402 1.51167 A30 0.90193 -0.00033 0.00181 -0.00111 0.00075 0.90268 A31 1.23511 0.00051 0.00421 0.02269 0.02714 1.26224 A32 1.22465 0.00038 0.00359 0.02496 0.02875 1.25339 D1 -0.00147 0.00004 0.00033 0.00569 0.00606 0.00458 D2 -2.95929 -0.00016 -0.00068 0.00342 0.00277 -2.95652 D3 2.96076 0.00018 0.00087 0.00676 0.00766 2.96843 D4 0.00295 -0.00002 -0.00014 0.00449 0.00438 0.00733 D5 -0.01814 -0.00007 -0.00148 -0.01067 -0.01218 -0.03032 D6 -3.14025 -0.00011 -0.00257 -0.01448 -0.01704 3.12590 D7 -2.97860 -0.00007 -0.00210 -0.01192 -0.01397 -2.99257 D8 0.18249 -0.00012 -0.00318 -0.01573 -0.01883 0.16365 D9 0.65987 -0.00125 0.00041 -0.06540 -0.06514 0.59473 D10 -2.87298 0.00033 -0.01044 0.01648 0.00640 -2.86658 D11 -2.66680 -0.00123 0.00104 -0.06449 -0.06362 -2.73042 D12 0.08353 0.00035 -0.00981 0.01739 0.00792 0.09146 D13 0.01926 0.00002 0.00087 0.00342 0.00429 0.02355 D14 -3.13901 0.00002 0.00066 0.00554 0.00621 -3.13280 D15 2.97550 0.00014 0.00191 0.00567 0.00752 2.98302 D16 -0.18277 0.00014 0.00171 0.00779 0.00944 -0.17333 D17 2.86464 0.00011 0.00378 0.00000 0.00366 2.86830 D18 -0.64445 0.00086 0.00104 0.05309 0.05420 -0.59024 D19 -0.08713 -0.00008 0.00275 -0.00245 0.00021 -0.08692 D20 2.68697 0.00067 0.00001 0.05064 0.05075 2.73773 D21 -0.01789 -0.00007 -0.00099 -0.00807 -0.00909 -0.02698 D22 3.12736 -0.00007 -0.00092 -0.00454 -0.00544 3.12192 D23 3.14098 -0.00006 -0.00077 -0.01013 -0.01094 3.13004 D24 0.00304 -0.00005 -0.00069 -0.00660 -0.00730 -0.00426 D25 -0.00226 0.00004 -0.00018 0.00310 0.00293 0.00067 D26 -3.13938 0.00000 0.00059 0.00380 0.00442 -3.13496 D27 3.13579 0.00003 -0.00025 -0.00030 -0.00055 3.13523 D28 -0.00133 0.00000 0.00052 0.00040 0.00093 -0.00040 D29 0.02047 0.00003 0.00144 0.00648 0.00796 0.02843 D30 -3.14131 0.00007 0.00254 0.01029 0.01289 -3.12842 D31 -3.12573 0.00006 0.00064 0.00573 0.00639 -3.11935 D32 -0.00433 0.00010 0.00175 0.00954 0.01131 0.00699 D33 -1.52227 0.00086 -0.00102 0.04675 0.04580 -1.47647 D34 1.98263 -0.00112 0.00873 -0.03452 -0.02523 1.95741 D35 1.51442 -0.00020 -0.00047 -0.03988 -0.04045 1.47396 D36 -1.96621 0.00065 -0.00290 0.01089 0.00783 -1.95838 D37 0.00810 -0.00018 0.02517 0.01386 0.03862 0.04672 D38 2.61306 0.00042 0.01483 0.01070 0.02594 2.63900 D39 -2.10413 -0.00067 0.00214 -0.00790 -0.00526 -2.10939 D40 -0.01427 0.00016 0.01460 0.01479 0.02949 0.01522 D41 -2.61659 -0.00053 0.00968 -0.00077 0.00851 -2.60808 D42 2.11983 0.00000 0.00148 0.00007 0.00136 2.12119 Item Value Threshold Converged? Maximum Force 0.009325 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.064566 0.001800 NO RMS Displacement 0.020859 0.001200 NO Predicted change in Energy=-5.399065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574099 -0.366369 0.966964 2 6 0 -0.108496 -0.315077 0.898892 3 6 0 0.525523 0.998210 0.814543 4 6 0 -0.206598 2.136096 0.826329 5 6 0 -1.654869 2.085418 0.890162 6 6 0 -2.303636 0.898984 0.940029 7 6 0 -2.228857 -1.563115 0.842989 8 6 0 0.613516 -1.463149 0.702269 9 1 0 1.613569 1.021128 0.756106 10 1 0 0.264915 3.116790 0.781788 11 1 0 -2.195897 3.030492 0.890640 12 1 0 -3.391900 0.846448 0.976001 13 16 0 -0.872581 -2.088264 -1.066129 14 8 0 -0.923004 -1.084496 -2.082305 15 8 0 -0.849628 -3.501174 -1.224454 16 1 0 1.654635 -1.432617 0.400770 17 1 0 0.330775 -2.434462 1.084102 18 1 0 -1.843093 -2.507707 1.206208 19 1 0 -3.292097 -1.612539 0.637907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468079 0.000000 3 C 2.508729 1.460758 0.000000 4 C 2.855200 2.454208 1.353117 0.000000 5 C 2.454319 2.855472 2.437591 1.450562 0.000000 6 C 1.460845 2.508839 2.833678 2.437404 1.353149 7 C 1.369773 2.461027 3.761356 4.215918 3.693709 8 C 2.461433 1.370413 2.465489 3.693581 4.215828 9 H 3.482936 2.184340 1.089856 2.135672 3.439967 10 H 3.943179 3.454107 2.134800 1.089069 2.181982 11 H 3.454145 3.943366 3.397365 2.182061 1.088979 12 H 2.185269 3.483650 3.923684 3.439729 2.135344 13 S 2.755090 2.754873 3.875299 4.676553 4.675326 14 O 3.199636 3.184802 3.850665 4.398363 4.406761 15 O 3.892836 3.899883 5.127670 6.033076 6.027439 16 H 3.447055 2.146078 2.712014 4.047345 4.854780 17 H 2.814121 2.172339 3.448742 4.609253 4.940619 18 H 2.171388 2.812632 4.249140 4.938353 4.607832 19 H 2.147728 3.447729 4.628329 4.858814 4.052041 6 7 8 9 10 6 C 0.000000 7 C 2.465145 0.000000 8 C 3.761114 2.847610 0.000000 9 H 3.923423 4.631426 2.678551 0.000000 10 H 3.397228 5.303221 4.593875 2.492253 0.000000 11 H 2.134800 4.593972 5.302932 4.309023 2.464730 12 H 1.090124 2.678871 4.631687 5.013341 4.308650 13 S 3.872498 2.400000 2.393008 4.378334 5.639262 14 O 3.869734 3.239085 3.202831 4.350223 5.221588 15 O 5.114735 3.151613 3.163321 5.517352 7.004617 16 H 4.625481 3.910767 1.084325 2.479680 4.772169 17 H 4.251205 2.714608 1.081290 3.700574 5.559868 18 H 3.447970 1.083049 2.716613 4.960221 6.021528 19 H 2.715895 1.083966 3.909000 5.569178 5.919425 11 12 13 14 15 11 H 0.000000 12 H 2.491537 0.000000 13 S 5.637532 4.373762 0.000000 14 O 5.233715 4.379180 1.429233 0.000000 15 O 6.996336 5.496086 1.421938 2.565468 0.000000 16 H 5.914888 5.567094 2.994743 3.595980 3.632026 17 H 6.023887 4.963301 2.488255 3.663401 2.803686 18 H 5.558390 3.701641 2.506261 3.699515 2.807502 19 H 4.777370 2.484127 2.997351 3.645680 3.605688 16 17 18 19 16 H 0.000000 17 H 1.795339 0.000000 18 H 3.746819 2.178526 0.000000 19 H 4.955680 3.741637 1.795523 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 -0.643929 -0.744657 0.659137 2 6 0 -0.644653 0.723288 0.679030 3 6 0 -1.784484 1.413641 0.080688 4 6 0 -2.822848 0.728603 -0.451710 5 6 0 -2.820651 -0.721779 -0.474460 6 6 0 -1.780327 -1.419698 0.037055 7 6 0 0.481001 -1.438750 1.018368 8 6 0 0.482926 1.408695 1.048914 9 1 0 -1.767936 2.503279 0.094900 10 1 0 -3.682034 1.241105 -0.882072 11 1 0 -3.678298 -1.223325 -0.920294 12 1 0 -1.760449 -2.509426 0.015419 13 16 0 1.796776 0.005089 -0.375929 14 8 0 1.332423 0.055019 -1.726702 15 8 0 3.138758 -0.019722 0.093516 16 1 0 0.597497 2.466116 0.837974 17 1 0 1.189464 1.065040 1.791809 18 1 0 1.178819 -1.113429 1.780084 19 1 0 0.602871 -2.489226 0.780399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9743267 0.7096007 0.6631689 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 337.8795903471 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008428 -0.002282 -0.000834 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.399767819908E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0001 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 0.000186961 -0.000257359 -0.000088282 2 6 -0.000178853 -0.000713909 -0.000179913 3 6 -0.000981929 -0.000695847 0.000354185 4 6 -0.000134657 0.000047321 -0.000037653 5 6 0.000180888 -0.000064326 -0.000005498 6 6 0.000956949 -0.000533317 0.000093875 7 6 -0.000151512 0.002756576 0.002328062 8 6 0.000299300 0.003658065 0.002185074 9 1 -0.000039403 -0.000063051 0.000057251 10 1 -0.000097532 0.000432774 -0.000014866 11 1 0.000061339 0.000467753 -0.000074955 12 1 0.000206775 -0.000165342 0.000137580 13 16 -0.000459323 0.003484673 -0.009751592 14 8 -0.000145122 -0.002632632 0.003060905 15 8 0.000184336 -0.003047150 0.001012029 16 1 -0.000096589 0.000131753 0.000469251 17 1 -0.000328991 -0.001871440 0.000481736 18 1 0.000469794 -0.001274139 -0.000517326 19 1 0.000067571 0.000339596 0.000490136 ------------------------------------------------------------------- Cartesian Forces: Max 0.009751592 RMS 0.001757229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004020095 RMS 0.000934790 Search for a local minimum. Step number 13 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -4.94D-04 DEPred=-5.40D-04 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 5.0454D+00 5.8382D-01 Trust test= 9.15D-01 RLast= 1.95D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00578 0.01023 0.01201 0.01639 0.01717 Eigenvalues --- 0.01837 0.01914 0.02108 0.02127 0.02139 Eigenvalues --- 0.02192 0.02220 0.02405 0.02921 0.03616 Eigenvalues --- 0.04601 0.05264 0.07137 0.10319 0.14777 Eigenvalues --- 0.15502 0.15832 0.15997 0.16000 0.16008 Eigenvalues --- 0.17308 0.21141 0.21562 0.21997 0.24051 Eigenvalues --- 0.24200 0.33443 0.33650 0.33683 0.33805 Eigenvalues --- 0.34026 0.35199 0.37065 0.37210 0.38020 Eigenvalues --- 0.39691 0.42009 0.42206 0.44717 0.46023 Eigenvalues --- 0.47723 0.48981 0.67946 0.780321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.56862777D-04 EMin= 5.77711719D-03 Quartic linear search produced a step of -0.04263. Iteration 1 RMS(Cart)= 0.02494050 RMS(Int)= 0.00030776 Iteration 2 RMS(Cart)= 0.00035606 RMS(Int)= 0.00006316 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006316 Iteration 1 RMS(Cart)= 0.00001659 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000591 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77427 -0.00217 -0.00081 0.00185 0.00098 2.77525 R2 2.76060 -0.00062 -0.00026 0.00019 -0.00007 2.76053 R3 2.58850 -0.00117 0.00025 -0.00271 -0.00250 2.58600 R4 2.76043 -0.00052 -0.00013 -0.00059 -0.00071 2.75972 R5 2.58971 -0.00148 0.00038 -0.00404 -0.00368 2.58603 R6 2.55702 0.00016 0.00023 -0.00070 -0.00048 2.55654 R7 2.05953 -0.00004 0.00009 -0.00094 -0.00085 2.05868 R8 2.74117 -0.00069 -0.00028 0.00138 0.00109 2.74225 R9 2.05804 0.00035 0.00005 0.00031 0.00036 2.05840 R10 2.55708 0.00014 0.00023 -0.00066 -0.00044 2.55664 R11 2.05787 0.00038 0.00004 0.00047 0.00051 2.05838 R12 2.06004 -0.00019 0.00007 -0.00118 -0.00111 2.05892 R13 4.53534 0.00287 0.00000 0.00000 0.00000 4.53534 R14 2.04667 0.00120 0.00055 0.00000 0.00057 2.04724 R15 2.04840 -0.00017 -0.00013 0.00132 0.00119 2.04959 R16 4.52213 0.00309 0.00000 0.00000 0.00000 4.52213 R17 2.04908 -0.00022 -0.00015 0.00186 0.00171 2.05079 R18 2.04334 0.00169 0.00078 -0.00583 -0.00506 2.03829 R19 2.70086 -0.00402 0.00051 -0.00780 -0.00729 2.69356 R20 2.68707 0.00292 0.00043 0.00882 0.00925 2.69632 R21 4.70212 0.00040 0.00250 -0.05190 -0.04941 4.65271 R22 4.73615 -0.00013 0.00270 -0.06297 -0.06037 4.67577 A1 2.05718 0.00004 0.00006 0.00042 0.00047 2.05766 A2 2.09847 -0.00033 -0.00007 -0.00546 -0.00552 2.09295 A3 2.11342 0.00036 0.00000 0.00587 0.00585 2.11927 A4 2.05713 0.00000 -0.00004 0.00157 0.00153 2.05866 A5 2.09827 -0.00023 0.00002 -0.00743 -0.00739 2.09088 A6 2.11323 0.00031 -0.00001 0.00736 0.00730 2.12053 A7 2.11846 0.00046 0.00020 -0.00241 -0.00220 2.11626 A8 2.04352 -0.00030 0.00021 -0.00328 -0.00307 2.04045 A9 2.12110 -0.00017 -0.00041 0.00571 0.00529 2.12639 A10 2.10739 -0.00049 -0.00020 0.00112 0.00091 2.10830 A11 2.12075 0.00053 -0.00019 0.00463 0.00445 2.12519 A12 2.05503 -0.00004 0.00039 -0.00576 -0.00536 2.04966 A13 2.10708 -0.00046 -0.00021 0.00154 0.00132 2.10840 A14 2.05526 -0.00007 0.00039 -0.00602 -0.00563 2.04964 A15 2.12082 0.00053 -0.00018 0.00448 0.00430 2.12513 A16 2.11847 0.00046 0.00020 -0.00233 -0.00212 2.11635 A17 2.04450 -0.00041 0.00016 -0.00339 -0.00324 2.04127 A18 2.12011 -0.00005 -0.00036 0.00575 0.00538 2.12549 A19 2.16685 -0.00013 -0.00035 0.00543 0.00523 2.17208 A20 2.12448 -0.00049 -0.00090 0.00206 0.00109 2.12557 A21 1.95310 0.00045 0.00037 -0.01145 -0.01118 1.94192 A22 2.12019 -0.00032 -0.00037 -0.00062 -0.00114 2.11905 A23 2.17016 -0.00005 -0.00034 0.00059 0.00032 2.17048 A24 1.95471 0.00020 0.00012 -0.00607 -0.00610 1.94861 A25 2.23859 0.00107 -0.00082 0.02382 0.02273 2.26132 A26 2.38792 0.00051 0.00062 0.00550 0.00606 2.39399 A27 2.41661 0.00010 -0.00113 -0.01771 -0.01882 2.39778 A28 1.52094 -0.00086 0.00066 -0.01099 -0.01051 1.51043 A29 1.51167 -0.00071 0.00145 -0.01616 -0.01486 1.49681 A30 0.90268 -0.00180 -0.00003 -0.00060 -0.00054 0.90214 A31 1.26224 0.00123 -0.00116 0.02353 0.02246 1.28470 A32 1.25339 0.00140 -0.00123 0.02802 0.02685 1.28024 D1 0.00458 0.00000 -0.00026 0.00362 0.00338 0.00796 D2 -2.95652 -0.00047 -0.00012 -0.00641 -0.00644 -2.96295 D3 2.96843 0.00042 -0.00033 0.00944 0.00909 2.97751 D4 0.00733 -0.00004 -0.00019 -0.00059 -0.00074 0.00659 D5 -0.03032 0.00016 0.00052 -0.00420 -0.00369 -0.03401 D6 3.12590 0.00016 0.00073 -0.00675 -0.00603 3.11987 D7 -2.99257 -0.00020 0.00060 -0.00886 -0.00826 -3.00083 D8 0.16365 -0.00019 0.00080 -0.01141 -0.01060 0.15305 D9 0.59473 -0.00044 0.00278 -0.01175 -0.00884 0.58589 D10 -2.86658 -0.00102 -0.00027 -0.02964 -0.02984 -2.89642 D11 -2.73042 -0.00004 0.00271 -0.00635 -0.00354 -2.73395 D12 0.09146 -0.00061 -0.00034 -0.02424 -0.02454 0.06691 D13 0.02355 -0.00015 -0.00018 -0.00084 -0.00103 0.02252 D14 -3.13280 -0.00014 -0.00026 0.00114 0.00087 -3.13194 D15 2.98302 0.00025 -0.00032 0.00767 0.00736 2.99038 D16 -0.17333 0.00027 -0.00040 0.00965 0.00926 -0.16407 D17 2.86830 0.00098 -0.00016 0.02887 0.02869 2.89699 D18 -0.59024 0.00033 -0.00231 0.00313 0.00078 -0.58947 D19 -0.08692 0.00054 -0.00001 0.01919 0.01919 -0.06773 D20 2.73773 -0.00012 -0.00216 -0.00655 -0.00872 2.72900 D21 -0.02698 0.00017 0.00039 -0.00159 -0.00120 -0.02818 D22 3.12192 0.00007 0.00023 -0.00081 -0.00057 3.12134 D23 3.13004 0.00016 0.00047 -0.00358 -0.00312 3.12692 D24 -0.00426 0.00006 0.00031 -0.00280 -0.00249 -0.00675 D25 0.00067 0.00000 -0.00012 0.00111 0.00098 0.00166 D26 -3.13496 -0.00009 -0.00019 0.00206 0.00188 -3.13308 D27 3.13523 0.00010 0.00002 0.00040 0.00042 3.13566 D28 -0.00040 0.00001 -0.00004 0.00136 0.00132 0.00092 D29 0.02843 -0.00017 -0.00034 0.00189 0.00155 0.02998 D30 -3.12842 -0.00018 -0.00055 0.00447 0.00393 -3.12450 D31 -3.11935 -0.00008 -0.00027 0.00086 0.00059 -3.11876 D32 0.00699 -0.00009 -0.00048 0.00344 0.00296 0.00995 D33 -1.47647 -0.00147 -0.00195 -0.00649 -0.00829 -1.48476 D34 1.95741 -0.00080 0.00108 0.00800 0.00916 1.96656 D35 1.47396 0.00151 0.00172 0.01300 0.01472 1.48868 D36 -1.95838 0.00083 -0.00033 -0.00986 -0.01016 -1.96854 D37 0.04672 -0.00029 -0.00165 -0.02291 -0.02470 0.02202 D38 2.63900 0.00123 -0.00111 0.01700 0.01587 2.65487 D39 -2.10939 0.00104 0.00022 0.00509 0.00523 -2.10416 D40 0.01522 -0.00016 -0.00126 -0.03089 -0.03204 -0.01682 D41 -2.60808 -0.00138 -0.00036 -0.01984 -0.02016 -2.62824 D42 2.12119 -0.00092 -0.00006 -0.01860 -0.01851 2.10268 Item Value Threshold Converged? Maximum Force 0.004020 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.102933 0.001800 NO RMS Displacement 0.024885 0.001200 NO Predicted change in Energy=-1.812372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573660 -0.355727 0.953133 2 6 0 -0.107534 -0.303509 0.885797 3 6 0 0.528344 1.009482 0.819265 4 6 0 -0.204470 2.146385 0.845361 5 6 0 -1.653450 2.095144 0.905643 6 6 0 -2.303962 0.909351 0.939029 7 6 0 -2.220614 -1.554532 0.822841 8 6 0 0.605439 -1.454199 0.685088 9 1 0 1.616005 1.028145 0.760497 10 1 0 0.262124 3.130179 0.814949 11 1 0 -2.189172 3.043488 0.916044 12 1 0 -3.391594 0.852123 0.968533 13 16 0 -0.868694 -2.127891 -1.075468 14 8 0 -0.948235 -1.138966 -2.098888 15 8 0 -0.844304 -3.550224 -1.186010 16 1 0 1.654486 -1.428603 0.408370 17 1 0 0.316917 -2.422699 1.062145 18 1 0 -1.830681 -2.502622 1.173172 19 1 0 -3.288769 -1.610729 0.643311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468600 0.000000 3 C 2.510007 1.460381 0.000000 4 C 2.854271 2.452145 1.352865 0.000000 5 C 2.452630 2.853732 2.438513 1.451138 0.000000 6 C 1.460809 2.509613 2.836604 2.438626 1.352918 7 C 1.368451 2.456446 3.759115 4.214514 3.694410 8 C 2.454987 1.368467 2.468537 3.694028 4.212963 9 H 3.482266 2.181648 1.089407 2.138174 3.442221 10 H 3.942175 3.454255 2.137345 1.089259 2.179208 11 H 3.454691 3.941639 3.395796 2.179181 1.089248 12 H 2.182664 3.482439 3.925933 3.442099 2.137803 13 S 2.784378 2.784653 3.922351 4.732886 4.730187 14 O 3.212390 3.211402 3.913020 4.473848 4.470347 15 O 3.913145 3.921272 5.166838 6.081711 6.074530 16 H 3.445106 2.144408 2.716853 4.053050 4.858653 17 H 2.803308 2.168461 3.447254 4.603843 4.931303 18 H 2.173392 2.808544 4.245600 4.936121 4.608952 19 H 2.147701 3.447881 4.633230 4.865145 4.059136 6 7 8 9 10 6 C 0.000000 7 C 2.468029 0.000000 8 C 3.757056 2.831186 0.000000 9 H 3.925828 4.625338 2.681224 0.000000 10 H 3.395920 5.301940 4.599049 2.500900 0.000000 11 H 2.137345 4.599072 5.300224 4.308732 2.454911 12 H 1.089536 2.680375 4.623390 5.015008 4.308454 13 S 3.917017 2.400000 2.393008 4.416453 5.700853 14 O 3.906729 3.213742 3.203716 4.409963 5.308578 15 O 5.151136 3.148412 3.161659 5.550088 7.060864 16 H 4.627844 3.899236 1.085231 2.482154 4.783981 17 H 4.241076 2.692590 1.078614 3.699587 5.558647 18 H 3.452590 1.083353 2.696683 4.951390 6.019684 19 H 2.721782 1.084595 3.897577 5.570835 5.925750 11 12 13 14 15 11 H 0.000000 12 H 2.500130 0.000000 13 S 5.696748 4.407203 0.000000 14 O 5.303080 4.398125 1.425373 0.000000 15 O 7.050130 5.523713 1.426831 2.580371 0.000000 16 H 5.918702 5.565825 3.009521 3.625519 3.645171 17 H 6.015066 4.948361 2.462108 3.638778 2.770189 18 H 5.563628 3.705757 2.474313 3.653032 2.763359 19 H 4.790118 2.486359 3.013042 3.635975 3.617108 16 17 18 19 16 H 0.000000 17 H 1.790178 0.000000 18 H 3.726235 2.151951 0.000000 19 H 4.952185 3.719636 1.789482 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 -0.655534 -0.734301 0.649810 2 6 0 -0.659485 0.734294 0.649988 3 6 0 -1.808497 1.415820 0.060066 4 6 0 -2.851873 0.720721 -0.448312 5 6 0 -2.845590 -0.730391 -0.454288 6 6 0 -1.797075 -1.420744 0.050108 7 6 0 0.475515 -1.413819 1.012633 8 6 0 0.471629 1.417357 1.005949 9 1 0 -1.789515 2.505061 0.060918 10 1 0 -3.721299 1.220618 -0.873383 11 1 0 -3.710282 -1.234244 -0.884291 12 1 0 -1.768632 -2.509857 0.039535 13 16 0 1.826167 0.006281 -0.372666 14 8 0 1.376232 0.007915 -1.725162 15 8 0 3.156641 -0.011358 0.142481 16 1 0 0.578224 2.478548 0.805360 17 1 0 1.179093 1.079408 1.746689 18 1 0 1.182617 -1.072505 1.759067 19 1 0 0.593593 -2.473604 0.814494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9972637 0.6988660 0.6522630 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 337.4230678018 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007727 0.002125 -0.000507 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.394561556317E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0001 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 0.001058461 -0.000787694 -0.001116781 2 6 -0.001833707 -0.000657267 -0.000697033 3 6 -0.001035806 -0.000772216 -0.000106841 4 6 -0.000091364 0.000219319 -0.000016650 5 6 0.000084265 0.000119512 -0.000029288 6 6 0.001115473 -0.000705913 -0.000098656 7 6 -0.002611652 0.001713718 0.004251111 8 6 0.004116755 0.003862052 0.003620553 9 1 0.000123853 0.000396013 0.000120376 10 1 0.000314697 0.000121344 -0.000007325 11 1 -0.000329802 0.000105549 -0.000046205 12 1 -0.000061916 0.000284958 0.000234362 13 16 -0.000952195 -0.000906702 -0.007918010 14 8 0.000152857 -0.002160597 0.000749786 15 8 0.000186697 0.002741221 0.000576374 16 1 -0.000585107 0.000150117 -0.000493396 17 1 -0.000612525 -0.003340996 0.001228824 18 1 0.000550801 -0.001052100 0.000246143 19 1 0.000410215 0.000669683 -0.000497344 ------------------------------------------------------------------- Cartesian Forces: Max 0.007918010 RMS 0.001765623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002774043 RMS 0.000748863 Search for a local minimum. Step number 14 out of a maximum of 106 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 11 12 13 14 DE= -5.21D-05 DEPred=-1.81D-04 R= 2.87D-01 Trust test= 2.87D-01 RLast= 1.26D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00543 0.01086 0.01235 0.01627 0.01743 Eigenvalues --- 0.01836 0.02038 0.02116 0.02128 0.02143 Eigenvalues --- 0.02193 0.02217 0.02389 0.03524 0.03740 Eigenvalues --- 0.04973 0.06241 0.07197 0.08903 0.14864 Eigenvalues --- 0.15443 0.15814 0.15996 0.16000 0.16009 Eigenvalues --- 0.17516 0.21245 0.21657 0.21996 0.24001 Eigenvalues --- 0.24128 0.33253 0.33654 0.33719 0.33804 Eigenvalues --- 0.34111 0.36650 0.37201 0.37679 0.38729 Eigenvalues --- 0.39586 0.42014 0.42721 0.44529 0.46536 Eigenvalues --- 0.47734 0.49841 0.66598 0.736621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-7.78251885D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58745 0.41255 Iteration 1 RMS(Cart)= 0.01315567 RMS(Int)= 0.00016414 Iteration 2 RMS(Cart)= 0.00016486 RMS(Int)= 0.00001707 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001707 Iteration 1 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77525 -0.00146 -0.00041 -0.00283 -0.00322 2.77203 R2 2.76053 -0.00036 0.00003 0.00008 0.00011 2.76064 R3 2.58600 -0.00098 0.00103 -0.00426 -0.00322 2.58277 R4 2.75972 -0.00015 0.00029 0.00020 0.00049 2.76021 R5 2.58603 -0.00035 0.00152 -0.00128 0.00024 2.58627 R6 2.55654 -0.00007 0.00020 -0.00039 -0.00019 2.55636 R7 2.05868 0.00012 0.00035 -0.00032 0.00003 2.05871 R8 2.74225 -0.00043 -0.00045 0.00049 0.00005 2.74230 R9 2.05840 0.00024 -0.00015 0.00066 0.00052 2.05892 R10 2.55664 -0.00012 0.00018 -0.00059 -0.00041 2.55624 R11 2.05838 0.00025 -0.00021 0.00078 0.00057 2.05895 R12 2.05892 0.00005 0.00046 -0.00062 -0.00016 2.05877 R13 4.53534 0.00229 0.00000 0.00000 0.00000 4.53534 R14 2.04724 0.00072 -0.00024 0.00010 -0.00015 2.04709 R15 2.04959 -0.00036 -0.00049 0.00001 -0.00048 2.04911 R16 4.52213 0.00247 0.00000 0.00000 0.00000 4.52213 R17 2.05079 -0.00044 -0.00071 0.00022 -0.00048 2.05031 R18 2.03829 0.00259 0.00209 0.00328 0.00537 2.04366 R19 2.69356 -0.00205 0.00301 -0.00747 -0.00446 2.68910 R20 2.69632 -0.00277 -0.00381 -0.00186 -0.00567 2.69065 R21 4.65271 0.00191 0.02038 0.00151 0.02191 4.67462 R22 4.67577 0.00135 0.02491 -0.00655 0.01838 4.69415 A1 2.05766 -0.00017 -0.00020 -0.00018 -0.00037 2.05728 A2 2.09295 0.00054 0.00228 -0.00099 0.00128 2.09423 A3 2.11927 -0.00034 -0.00241 0.00168 -0.00072 2.11855 A4 2.05866 -0.00021 -0.00063 -0.00038 -0.00101 2.05766 A5 2.09088 0.00048 0.00305 -0.00082 0.00224 2.09311 A6 2.12053 -0.00025 -0.00301 0.00191 -0.00109 2.11944 A7 2.11626 0.00064 0.00091 0.00131 0.00221 2.11847 A8 2.04045 0.00008 0.00127 -0.00142 -0.00015 2.04030 A9 2.12639 -0.00073 -0.00218 0.00010 -0.00208 2.12431 A10 2.10830 -0.00049 -0.00038 -0.00103 -0.00141 2.10690 A11 2.12519 0.00001 -0.00183 0.00257 0.00074 2.12593 A12 2.04966 0.00049 0.00221 -0.00153 0.00068 2.05035 A13 2.10840 -0.00046 -0.00054 -0.00081 -0.00135 2.10705 A14 2.04964 0.00047 0.00232 -0.00165 0.00067 2.05031 A15 2.12513 -0.00001 -0.00177 0.00246 0.00069 2.12581 A16 2.11635 0.00070 0.00087 0.00121 0.00208 2.11843 A17 2.04127 -0.00006 0.00133 -0.00198 -0.00064 2.04063 A18 2.12549 -0.00064 -0.00222 0.00077 -0.00145 2.12404 A19 2.17208 -0.00023 -0.00216 0.00209 -0.00013 2.17195 A20 2.12557 -0.00051 -0.00045 -0.00111 -0.00152 2.12404 A21 1.94192 0.00095 0.00461 -0.00089 0.00376 1.94568 A22 2.11905 0.00014 0.00047 0.00032 0.00078 2.11983 A23 2.17048 -0.00051 -0.00013 0.00401 0.00384 2.17432 A24 1.94861 0.00065 0.00251 -0.00197 0.00054 1.94915 A25 2.26132 -0.00028 -0.00938 0.00586 -0.00355 2.25777 A26 2.39399 0.00095 -0.00250 -0.00006 -0.00264 2.39134 A27 2.39778 0.00078 0.00777 0.02360 0.03137 2.42916 A28 1.51043 -0.00076 0.00433 -0.01150 -0.00719 1.50324 A29 1.49681 -0.00030 0.00613 -0.02426 -0.01812 1.47869 A30 0.90214 -0.00078 0.00022 -0.00361 -0.00340 0.89874 A31 1.28470 0.00017 -0.00927 -0.00094 -0.01021 1.27449 A32 1.28024 0.00047 -0.01108 0.00291 -0.00818 1.27206 D1 0.00796 -0.00004 -0.00140 -0.00078 -0.00218 0.00579 D2 -2.96295 -0.00017 0.00266 -0.00559 -0.00296 -2.96591 D3 2.97751 0.00013 -0.00375 0.00270 -0.00103 2.97648 D4 0.00659 0.00000 0.00030 -0.00211 -0.00181 0.00479 D5 -0.03401 0.00014 0.00152 0.00299 0.00452 -0.02950 D6 3.11987 0.00020 0.00249 0.00292 0.00540 3.12527 D7 -3.00083 -0.00013 0.00341 -0.00026 0.00314 -2.99769 D8 0.15305 -0.00007 0.00437 -0.00034 0.00403 0.15709 D9 0.58589 -0.00084 0.00365 -0.00882 -0.00520 0.58069 D10 -2.89642 0.00013 0.01231 -0.00870 0.00359 -2.89283 D11 -2.73395 -0.00064 0.00146 -0.00542 -0.00397 -2.73792 D12 0.06691 0.00033 0.01013 -0.00529 0.00482 0.07174 D13 0.02252 -0.00008 0.00042 -0.00181 -0.00139 0.02114 D14 -3.13194 -0.00012 -0.00036 -0.00287 -0.00323 -3.13516 D15 2.99038 0.00013 -0.00304 0.00279 -0.00025 2.99013 D16 -0.16407 0.00009 -0.00382 0.00173 -0.00210 -0.16617 D17 2.89699 -0.00018 -0.01184 -0.00023 -0.01206 2.88493 D18 -0.58947 0.00096 -0.00032 0.00813 0.00784 -0.58162 D19 -0.06773 -0.00032 -0.00792 -0.00497 -0.01289 -0.08062 D20 2.72900 0.00082 0.00360 0.00339 0.00701 2.73602 D21 -0.02818 0.00010 0.00050 0.00231 0.00280 -0.02537 D22 3.12134 0.00002 0.00024 0.00004 0.00028 3.12162 D23 3.12692 0.00014 0.00129 0.00344 0.00472 3.13164 D24 -0.00675 0.00006 0.00103 0.00117 0.00219 -0.00456 D25 0.00166 0.00000 -0.00041 -0.00005 -0.00046 0.00120 D26 -3.13308 -0.00007 -0.00077 -0.00084 -0.00161 -3.13470 D27 3.13566 0.00008 -0.00017 0.00214 0.00196 3.13762 D28 0.00092 0.00001 -0.00054 0.00135 0.00081 0.00172 D29 0.02998 -0.00013 -0.00064 -0.00265 -0.00329 0.02669 D30 -3.12450 -0.00018 -0.00162 -0.00260 -0.00422 -3.12871 D31 -3.11876 -0.00005 -0.00024 -0.00185 -0.00209 -3.12085 D32 0.00995 -0.00011 -0.00122 -0.00179 -0.00301 0.00693 D33 -1.48476 0.00031 0.00342 0.00527 0.00865 -1.47611 D34 1.96656 -0.00034 -0.00378 0.00527 0.00146 1.96803 D35 1.48868 -0.00049 -0.00607 -0.00487 -0.01094 1.47774 D36 -1.96854 0.00049 0.00419 0.00306 0.00725 -1.96129 D37 0.02202 0.00073 0.01019 0.03367 0.04385 0.06587 D38 2.65487 0.00018 -0.00655 0.02299 0.01647 2.67134 D39 -2.10416 0.00041 -0.00216 0.00121 -0.00091 -2.10507 D40 -0.01682 -0.00051 0.01322 0.01096 0.02415 0.00732 D41 -2.62824 -0.00060 0.00832 0.00652 0.01483 -2.61342 D42 2.10268 0.00009 0.00764 0.00184 0.00942 2.11211 Item Value Threshold Converged? Maximum Force 0.002774 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.070125 0.001800 NO RMS Displacement 0.013114 0.001200 NO Predicted change in Energy=-1.078580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573431 -0.360935 0.956780 2 6 0 -0.109077 -0.308489 0.888219 3 6 0 0.525041 1.005346 0.816067 4 6 0 -0.206873 2.142824 0.836510 5 6 0 -1.655727 2.090946 0.899794 6 6 0 -2.303657 0.904233 0.941016 7 6 0 -2.220822 -1.558020 0.830830 8 6 0 0.606904 -1.458322 0.692491 9 1 0 1.612812 1.025212 0.759509 10 1 0 0.259861 3.126703 0.801542 11 1 0 -2.192814 3.038895 0.907003 12 1 0 -3.390998 0.846622 0.976768 13 16 0 -0.869940 -2.104032 -1.076259 14 8 0 -0.911126 -1.121208 -2.104521 15 8 0 -0.866945 -3.523797 -1.183751 16 1 0 1.652629 -1.432079 0.404496 17 1 0 0.320135 -2.431288 1.067530 18 1 0 -1.829306 -2.505975 1.179513 19 1 0 -3.288490 -1.612037 0.649274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466895 0.000000 3 C 2.508009 1.460642 0.000000 4 C 2.854953 2.453809 1.352765 0.000000 5 C 2.453924 2.854742 2.437476 1.451163 0.000000 6 C 1.460866 2.507920 2.833262 2.437527 1.352702 7 C 1.366745 2.454402 3.756439 4.213345 3.693108 8 C 2.455192 1.368596 2.468124 3.694757 4.214236 9 H 3.480296 2.181795 1.089421 2.136876 3.440758 10 H 3.943181 3.456034 2.137916 1.089532 2.179890 11 H 3.456148 3.943006 3.395634 2.179880 1.089551 12 H 2.182234 3.480392 3.922548 3.440708 2.136688 13 S 2.768851 2.768043 3.898090 4.704693 4.703200 14 O 3.223078 3.203169 3.887756 4.449669 4.460749 15 O 3.883901 3.899439 5.142960 6.052086 6.040586 16 H 3.443810 2.144773 2.716963 4.052693 4.858215 17 H 2.807884 2.173166 3.451909 4.610164 4.937891 18 H 2.171700 2.805884 4.243162 4.935715 4.608694 19 H 2.145051 3.444560 4.628340 4.861111 4.054721 6 7 8 9 10 6 C 0.000000 7 C 2.466109 0.000000 8 C 3.756967 2.832863 0.000000 9 H 3.922539 4.623303 2.680352 0.000000 10 H 3.395652 5.301064 4.599433 2.499701 0.000000 11 H 2.137809 4.597632 5.301830 4.308070 2.456512 12 H 1.089453 2.678230 4.623506 5.011708 4.307929 13 S 3.895459 2.400000 2.393008 4.396166 5.671259 14 O 3.913675 3.243824 3.200209 4.379504 5.278367 15 O 5.117248 3.123427 3.155741 5.533438 7.031374 16 H 4.625842 3.898878 1.084975 2.483123 4.783298 17 H 4.245702 2.697237 1.081458 3.703145 5.564678 18 H 3.451291 1.083274 2.696273 4.949128 6.019514 19 H 2.717834 1.084340 3.898665 5.566865 5.921962 11 12 13 14 15 11 H 0.000000 12 H 2.499315 0.000000 13 S 5.668600 4.390560 0.000000 14 O 5.293247 4.417744 1.423012 0.000000 15 O 7.014136 5.489922 1.423831 2.573363 0.000000 16 H 5.918578 5.564005 3.001252 3.600646 3.639514 17 H 6.021925 4.952316 2.473703 3.646124 2.769657 18 H 5.563451 3.704038 2.484039 3.680423 2.747202 19 H 4.785196 2.482491 3.011462 3.670988 3.588689 16 17 18 19 16 H 0.000000 17 H 1.792644 0.000000 18 H 3.725289 2.153652 0.000000 19 H 4.950450 3.724014 1.791507 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 -0.648059 -0.746880 0.643759 2 6 0 -0.651412 0.719786 0.669472 3 6 0 -1.798175 1.410872 0.085680 4 6 0 -2.839356 0.726691 -0.441399 5 6 0 -2.834079 -0.724162 -0.470937 6 6 0 -1.788631 -1.421811 0.029191 7 6 0 0.479139 -1.433804 0.998092 8 6 0 0.476660 1.398701 1.043079 9 1 0 -1.781020 2.499930 0.107952 10 1 0 -3.706454 1.234898 -0.862048 11 1 0 -3.696811 -1.221055 -0.913557 12 1 0 -1.762752 -2.510677 0.004520 13 16 0 1.810292 0.011770 -0.379713 14 8 0 1.369376 0.076545 -1.731142 15 8 0 3.136517 -0.036994 0.136082 16 1 0 0.587888 2.460794 0.851354 17 1 0 1.188397 1.048798 1.778301 18 1 0 1.186336 -1.104664 1.749772 19 1 0 0.596079 -2.489106 0.777962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9855730 0.7041844 0.6582023 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 337.7231095228 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.010578 -0.000604 0.000153 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.383070247483E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0001 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 0.000813231 0.001115068 -0.000116025 2 6 -0.000149352 -0.000384829 0.000049983 3 6 -0.000538234 -0.000718846 0.000003576 4 6 -0.000279331 0.000262235 0.000072979 5 6 0.000267853 0.000330425 -0.000056228 6 6 0.000596872 -0.000545231 -0.000093524 7 6 -0.003348747 0.000893751 0.003569713 8 6 0.003245779 0.002977130 0.002725529 9 1 0.000197790 0.000280265 0.000007015 10 1 0.000244014 -0.000059147 -0.000043643 11 1 -0.000234184 -0.000069827 -0.000024659 12 1 -0.000179039 0.000238897 0.000171063 13 16 -0.000509073 -0.001276216 -0.006765919 14 8 -0.000285517 0.000071704 -0.000547894 15 8 0.000316152 -0.000576715 0.000455047 16 1 -0.000353633 0.000199338 0.000105902 17 1 -0.000444852 -0.001804311 0.000776666 18 1 0.000488721 -0.001259741 -0.000006045 19 1 0.000151552 0.000326049 -0.000283535 ------------------------------------------------------------------- Cartesian Forces: Max 0.006765919 RMS 0.001394225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003429885 RMS 0.000639103 Search for a local minimum. Step number 15 out of a maximum of 106 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 11 12 13 14 15 DE= -1.15D-04 DEPred=-1.08D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-02 DXNew= 5.0454D+00 2.4341D-01 Trust test= 1.07D+00 RLast= 8.11D-02 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00737 0.01144 0.01262 0.01644 0.01737 Eigenvalues --- 0.01835 0.02036 0.02118 0.02125 0.02149 Eigenvalues --- 0.02189 0.02220 0.02315 0.03204 0.03599 Eigenvalues --- 0.05017 0.05692 0.07053 0.08622 0.14723 Eigenvalues --- 0.15489 0.15881 0.15998 0.16001 0.16018 Eigenvalues --- 0.17215 0.21228 0.21595 0.21997 0.23543 Eigenvalues --- 0.24137 0.33542 0.33654 0.33777 0.33808 Eigenvalues --- 0.34211 0.34372 0.37119 0.37207 0.38857 Eigenvalues --- 0.39883 0.42017 0.43579 0.44848 0.46444 Eigenvalues --- 0.47734 0.50905 0.66030 0.762311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.23855612D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07316 -0.06786 -0.00530 Iteration 1 RMS(Cart)= 0.00538125 RMS(Int)= 0.00003541 Iteration 2 RMS(Cart)= 0.00003734 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77203 -0.00027 -0.00023 -0.00080 -0.00103 2.77100 R2 2.76064 -0.00016 0.00001 -0.00077 -0.00077 2.75987 R3 2.58277 0.00118 -0.00025 0.00172 0.00147 2.58425 R4 2.76021 -0.00025 0.00003 -0.00088 -0.00085 2.75937 R5 2.58627 -0.00040 0.00000 -0.00147 -0.00147 2.58480 R6 2.55636 0.00008 -0.00002 0.00022 0.00021 2.55656 R7 2.05871 0.00020 0.00000 0.00052 0.00051 2.05922 R8 2.74230 -0.00024 0.00001 -0.00038 -0.00038 2.74193 R9 2.05892 0.00005 0.00004 0.00025 0.00029 2.05921 R10 2.55624 0.00011 -0.00003 0.00025 0.00022 2.55645 R11 2.05895 0.00005 0.00004 0.00029 0.00034 2.05929 R12 2.05877 0.00017 -0.00002 0.00037 0.00035 2.05912 R13 4.53534 0.00311 0.00000 0.00000 0.00000 4.53534 R14 2.04709 0.00125 -0.00001 0.00312 0.00311 2.05020 R15 2.04911 -0.00012 -0.00003 -0.00019 -0.00022 2.04889 R16 4.52213 0.00343 0.00000 0.00000 0.00000 4.52213 R17 2.05031 -0.00036 -0.00003 -0.00082 -0.00085 2.04946 R18 2.04366 0.00169 0.00037 0.00433 0.00469 2.04835 R19 2.68910 0.00045 -0.00037 -0.00151 -0.00187 2.68723 R20 2.69065 0.00054 -0.00037 0.00131 0.00094 2.69159 R21 4.67462 0.00106 0.00134 0.00435 0.00569 4.68031 R22 4.69415 0.00078 0.00102 -0.00362 -0.00259 4.69156 A1 2.05728 -0.00011 -0.00002 -0.00056 -0.00058 2.05670 A2 2.09423 0.00009 0.00006 0.00016 0.00022 2.09446 A3 2.11855 0.00005 -0.00002 0.00047 0.00045 2.11900 A4 2.05766 -0.00010 -0.00007 -0.00023 -0.00030 2.05736 A5 2.09311 0.00039 0.00012 0.00005 0.00017 2.09328 A6 2.11944 -0.00027 -0.00004 0.00017 0.00014 2.11957 A7 2.11847 0.00031 0.00015 0.00114 0.00129 2.11976 A8 2.04030 0.00013 -0.00003 0.00073 0.00070 2.04101 A9 2.12431 -0.00044 -0.00012 -0.00188 -0.00200 2.12231 A10 2.10690 -0.00017 -0.00010 -0.00079 -0.00089 2.10601 A11 2.12593 -0.00017 0.00008 -0.00051 -0.00044 2.12549 A12 2.05035 0.00034 0.00002 0.00131 0.00133 2.05168 A13 2.10705 -0.00021 -0.00009 -0.00074 -0.00083 2.10622 A14 2.05031 0.00035 0.00002 0.00124 0.00126 2.05156 A15 2.12581 -0.00014 0.00007 -0.00050 -0.00042 2.12539 A16 2.11843 0.00029 0.00014 0.00126 0.00140 2.11983 A17 2.04063 0.00011 -0.00006 0.00033 0.00026 2.04089 A18 2.12404 -0.00040 -0.00008 -0.00161 -0.00168 2.12236 A19 2.17195 -0.00067 0.00002 0.00292 0.00292 2.17488 A20 2.12404 -0.00006 -0.00011 -0.00211 -0.00223 2.12181 A21 1.94568 0.00078 0.00022 0.00148 0.00168 1.94736 A22 2.11983 -0.00011 0.00005 -0.00069 -0.00065 2.11919 A23 2.17432 -0.00036 0.00028 -0.00057 -0.00030 2.17403 A24 1.94915 0.00046 0.00001 0.00007 0.00007 1.94922 A25 2.25777 0.00022 -0.00014 0.00166 0.00152 2.25929 A26 2.39134 0.00043 -0.00016 0.00943 0.00927 2.40061 A27 2.42916 0.00008 0.00220 -0.00214 0.00004 2.42920 A28 1.50324 -0.00056 -0.00058 -0.01213 -0.01271 1.49053 A29 1.47869 -0.00015 -0.00140 0.00035 -0.00106 1.47763 A30 0.89874 -0.00050 -0.00025 -0.00013 -0.00038 0.89836 A31 1.27449 0.00110 -0.00063 -0.00226 -0.00288 1.27161 A32 1.27206 0.00110 -0.00046 0.00139 0.00093 1.27299 D1 0.00579 -0.00003 -0.00014 -0.00151 -0.00165 0.00414 D2 -2.96591 -0.00013 -0.00025 -0.00148 -0.00173 -2.96764 D3 2.97648 0.00013 -0.00003 -0.00095 -0.00098 2.97550 D4 0.00479 0.00003 -0.00014 -0.00092 -0.00106 0.00373 D5 -0.02950 0.00010 0.00031 0.00298 0.00330 -0.02620 D6 3.12527 0.00014 0.00036 0.00462 0.00498 3.13026 D7 -2.99769 -0.00007 0.00019 0.00246 0.00264 -2.99504 D8 0.15709 -0.00003 0.00024 0.00409 0.00433 0.16142 D9 0.58069 -0.00049 -0.00043 -0.00338 -0.00381 0.57688 D10 -2.89283 -0.00013 0.00010 0.00574 0.00584 -2.88700 D11 -2.73792 -0.00033 -0.00031 -0.00291 -0.00322 -2.74114 D12 0.07174 0.00002 0.00022 0.00621 0.00643 0.07816 D13 0.02114 -0.00005 -0.00011 -0.00058 -0.00069 0.02045 D14 -3.13516 -0.00005 -0.00023 -0.00099 -0.00122 -3.13638 D15 2.99013 0.00012 0.00002 -0.00063 -0.00061 2.98953 D16 -0.16617 0.00012 -0.00010 -0.00103 -0.00114 -0.16730 D17 2.88493 0.00030 -0.00073 0.00379 0.00306 2.88799 D18 -0.58162 0.00034 0.00058 -0.00094 -0.00037 -0.58199 D19 -0.08062 0.00018 -0.00084 0.00386 0.00302 -0.07760 D20 2.73602 0.00022 0.00047 -0.00087 -0.00040 2.73561 D21 -0.02537 0.00007 0.00020 0.00134 0.00154 -0.02384 D22 3.12162 0.00004 0.00002 0.00094 0.00096 3.12257 D23 3.13164 0.00007 0.00033 0.00174 0.00207 3.13370 D24 -0.00456 0.00003 0.00015 0.00134 0.00149 -0.00307 D25 0.00120 0.00000 -0.00003 0.00014 0.00011 0.00131 D26 -3.13470 -0.00004 -0.00011 -0.00058 -0.00069 -3.13538 D27 3.13762 0.00003 0.00015 0.00051 0.00066 3.13828 D28 0.00172 -0.00001 0.00007 -0.00020 -0.00013 0.00159 D29 0.02669 -0.00009 -0.00023 -0.00234 -0.00257 0.02412 D30 -3.12871 -0.00012 -0.00029 -0.00404 -0.00432 -3.13304 D31 -3.12085 -0.00004 -0.00015 -0.00159 -0.00174 -3.12259 D32 0.00693 -0.00008 -0.00020 -0.00329 -0.00349 0.00344 D33 -1.47611 -0.00031 0.00059 0.00307 0.00366 -1.47245 D34 1.96803 -0.00052 0.00016 -0.00460 -0.00446 1.96357 D35 1.47774 0.00044 -0.00072 0.00098 0.00026 1.47800 D36 -1.96129 0.00040 0.00048 -0.00347 -0.00299 -1.96428 D37 0.06587 0.00017 0.00308 -0.00863 -0.00554 0.06033 D38 2.67134 0.00027 0.00129 -0.01324 -0.01196 2.65938 D39 -2.10507 0.00053 -0.00004 -0.00318 -0.00322 -2.10830 D40 0.00732 -0.00058 0.00160 -0.01917 -0.01757 -0.01025 D41 -2.61342 -0.00093 0.00098 -0.01996 -0.01897 -2.63239 D42 2.11211 -0.00038 0.00059 -0.00416 -0.00357 2.10854 Item Value Threshold Converged? Maximum Force 0.001631 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.036949 0.001800 NO RMS Displacement 0.005382 0.001200 NO Predicted change in Energy=-3.076594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573710 -0.361041 0.957228 2 6 0 -0.109905 -0.309297 0.888130 3 6 0 0.524191 1.004013 0.815274 4 6 0 -0.206191 2.142625 0.834667 5 6 0 -1.654806 2.091566 0.899517 6 6 0 -2.302342 0.904600 0.943329 7 6 0 -2.222383 -1.558271 0.830789 8 6 0 0.605285 -1.458761 0.692787 9 1 0 1.612259 1.024500 0.759440 10 1 0 0.262386 3.125741 0.798179 11 1 0 -2.192669 3.039282 0.906546 12 1 0 -3.389769 0.848570 0.984287 13 16 0 -0.871533 -2.100842 -1.077305 14 8 0 -0.922904 -1.121969 -2.107504 15 8 0 -0.847392 -3.521329 -1.179048 16 1 0 1.651220 -1.432244 0.407274 17 1 0 0.317623 -2.433526 1.069634 18 1 0 -1.831922 -2.510094 1.175203 19 1 0 -3.289261 -1.608926 0.644384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466348 0.000000 3 C 2.506933 1.460195 0.000000 4 C 2.855428 2.454393 1.352874 0.000000 5 C 2.454626 2.854994 2.436780 1.450964 0.000000 6 C 1.460460 2.506665 2.831178 2.436875 1.352816 7 C 1.367524 2.454748 3.756223 4.214460 3.694344 8 C 2.454168 1.367817 2.467151 3.694401 4.213736 9 H 3.479834 2.182069 1.089692 2.136029 3.439762 10 H 3.943881 3.456324 2.137888 1.089685 2.180691 11 H 3.456570 3.943504 3.395876 2.180655 1.089730 12 H 2.182191 3.479570 3.920689 3.439786 2.135959 13 S 2.767541 2.766342 3.894872 4.701630 4.700811 14 O 3.224150 3.208617 3.893136 4.452821 4.461464 15 O 3.883122 3.890278 5.131986 6.045375 6.039614 16 H 3.442398 2.143314 2.715144 4.051213 4.856887 17 H 2.808019 2.174414 3.453121 4.612022 4.939218 18 H 2.175458 2.809140 4.246148 4.940320 4.613313 19 H 2.144342 3.443363 4.625912 4.859594 4.053415 6 7 8 9 10 6 C 0.000000 7 C 2.466737 0.000000 8 C 3.755335 2.832782 0.000000 9 H 3.920751 4.623881 2.680489 0.000000 10 H 3.395934 5.302368 4.598515 2.497773 0.000000 11 H 2.137814 4.598273 5.301568 4.307953 2.458966 12 H 1.089639 2.679409 4.622683 5.010168 4.307944 13 S 3.893951 2.400000 2.393008 4.394385 5.667485 14 O 3.913746 3.242309 3.207868 4.387909 5.281188 15 O 5.119591 3.127881 3.141373 5.520161 7.023146 16 H 4.623727 3.898724 1.084528 2.482163 4.780889 17 H 4.245381 2.697174 1.083942 3.705435 5.566165 18 H 3.454736 1.084919 2.697778 4.952636 6.024194 19 H 2.716834 1.084223 3.897740 5.565345 5.920720 11 12 13 14 15 11 H 0.000000 12 H 2.497661 0.000000 13 S 5.665857 4.392118 0.000000 14 O 5.292712 4.419006 1.422020 0.000000 15 O 7.014348 5.499064 1.424330 2.573841 0.000000 16 H 5.917711 5.562969 3.002546 3.611993 3.622672 17 H 6.023271 4.952190 2.476715 3.654216 2.756292 18 H 5.567575 3.707285 2.482666 3.678229 2.744885 19 H 4.782999 2.482926 3.008588 3.661920 3.597904 16 17 18 19 16 H 0.000000 17 H 1.794371 0.000000 18 H 3.726091 2.153498 0.000000 19 H 4.949322 3.724300 1.793797 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 -0.648611 -0.744162 0.647293 2 6 0 -0.649183 0.722050 0.667275 3 6 0 -1.794302 1.412436 0.080556 4 6 0 -2.836964 0.729280 -0.445204 5 6 0 -2.835003 -0.721501 -0.468219 6 6 0 -1.791324 -1.418405 0.036926 7 6 0 0.478040 -1.432479 1.003663 8 6 0 0.479295 1.400090 1.038386 9 1 0 -1.776590 2.501825 0.099139 10 1 0 -3.702062 1.238935 -0.868610 11 1 0 -3.698136 -1.219696 -0.909028 12 1 0 -1.770552 -2.507719 0.020340 13 16 0 1.808322 0.006331 -0.382041 14 8 0 1.371685 0.056401 -1.734439 15 8 0 3.132912 -0.021512 0.140839 16 1 0 0.590580 2.461380 0.844793 17 1 0 1.191453 1.050949 1.777211 18 1 0 1.191043 -1.102399 1.751809 19 1 0 0.592663 -2.487539 0.781739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9842921 0.7045158 0.6588702 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 337.7450359696 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002435 -0.000004 0.000399 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.378709320086E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 1.0001 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 0.000240367 0.000185846 0.000117295 2 6 -0.000424858 0.000019201 0.000238167 3 6 -0.000087699 -0.000213906 -0.000006516 4 6 -0.000246699 0.000209583 0.000025794 5 6 0.000215716 0.000294005 -0.000036487 6 6 0.000132026 -0.000320355 -0.000004822 7 6 -0.002760337 0.001069352 0.003221229 8 6 0.003325518 0.001522578 0.003167441 9 1 0.000124610 0.000154523 -0.000019111 10 1 0.000127934 -0.000118910 -0.000025473 11 1 -0.000111244 -0.000140496 -0.000003014 12 1 -0.000149851 0.000153034 0.000056683 13 16 -0.000159282 -0.002479269 -0.006121992 14 8 -0.000287854 0.000652709 -0.001116220 15 8 0.000133416 -0.000133437 0.000389430 16 1 -0.000163842 0.000028695 -0.000053463 17 1 -0.000175187 -0.000777573 0.000221086 18 1 0.000204960 -0.000293290 -0.000047148 19 1 0.000062305 0.000187711 -0.000002878 ------------------------------------------------------------------- Cartesian Forces: Max 0.006121992 RMS 0.001256112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003420372 RMS 0.000601773 Search for a local minimum. Step number 16 out of a maximum of 106 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 11 12 13 14 15 16 DE= -4.36D-05 DEPred=-3.08D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 5.0454D+00 1.1729D-01 Trust test= 1.42D+00 RLast= 3.91D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00710 0.01158 0.01314 0.01531 0.01757 Eigenvalues --- 0.01770 0.01890 0.02056 0.02121 0.02132 Eigenvalues --- 0.02157 0.02197 0.02231 0.02692 0.03751 Eigenvalues --- 0.05049 0.05565 0.06859 0.08226 0.14961 Eigenvalues --- 0.15130 0.15591 0.15940 0.16000 0.16013 Eigenvalues --- 0.16054 0.21069 0.21561 0.21998 0.24084 Eigenvalues --- 0.24295 0.32418 0.33654 0.33728 0.33805 Eigenvalues --- 0.34352 0.34443 0.37052 0.37231 0.39257 Eigenvalues --- 0.40880 0.42048 0.43398 0.45091 0.46760 Eigenvalues --- 0.47857 0.50734 0.67936 0.867121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.11345309D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69483 -0.54538 -0.06397 -0.08548 Iteration 1 RMS(Cart)= 0.00717068 RMS(Int)= 0.00005521 Iteration 2 RMS(Cart)= 0.00005977 RMS(Int)= 0.00001389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001389 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77100 0.00017 -0.00112 -0.00028 -0.00140 2.76959 R2 2.75987 -0.00002 -0.00052 -0.00035 -0.00088 2.75899 R3 2.58425 0.00027 0.00033 -0.00043 -0.00011 2.58414 R4 2.75937 0.00006 -0.00058 -0.00009 -0.00066 2.75871 R5 2.58480 0.00044 -0.00130 0.00129 -0.00002 2.58478 R6 2.55656 0.00010 0.00007 0.00027 0.00034 2.55690 R7 2.05922 0.00013 0.00029 0.00040 0.00069 2.05991 R8 2.74193 -0.00011 -0.00016 -0.00033 -0.00048 2.74144 R9 2.05921 -0.00005 0.00031 -0.00029 0.00002 2.05923 R10 2.55645 0.00011 0.00005 0.00027 0.00032 2.55677 R11 2.05929 -0.00007 0.00036 -0.00034 0.00003 2.05932 R12 2.05912 0.00014 0.00013 0.00046 0.00059 2.05970 R13 4.53534 0.00333 0.00000 0.00000 0.00000 4.53534 R14 2.05020 0.00041 0.00219 0.00051 0.00270 2.05290 R15 2.04889 -0.00007 -0.00012 -0.00005 -0.00017 2.04871 R16 4.52213 0.00342 0.00000 0.00000 0.00000 4.52213 R17 2.04946 -0.00014 -0.00051 -0.00026 -0.00077 2.04869 R18 2.04835 0.00059 0.00363 0.00105 0.00468 2.05303 R19 2.68723 0.00127 -0.00259 0.00113 -0.00146 2.68577 R20 2.69159 0.00011 0.00060 0.00017 0.00077 2.69237 R21 4.68031 0.00095 0.00301 0.00046 0.00347 4.68378 R22 4.69156 0.00072 -0.00422 -0.00366 -0.00788 4.68368 A1 2.05670 -0.00001 -0.00042 0.00038 -0.00004 2.05667 A2 2.09446 0.00016 -0.00012 -0.00053 -0.00067 2.09379 A3 2.11900 -0.00013 0.00071 -0.00022 0.00050 2.11950 A4 2.05736 -0.00012 -0.00023 -0.00034 -0.00056 2.05680 A5 2.09328 0.00029 -0.00018 0.00002 -0.00017 2.09311 A6 2.11957 -0.00016 0.00056 -0.00013 0.00043 2.12001 A7 2.11976 0.00010 0.00104 0.00014 0.00117 2.12094 A8 2.04101 0.00011 0.00020 0.00062 0.00083 2.04183 A9 2.12231 -0.00021 -0.00125 -0.00076 -0.00201 2.12030 A10 2.10601 -0.00001 -0.00075 0.00002 -0.00073 2.10528 A11 2.12549 -0.00017 0.00019 -0.00088 -0.00070 2.12479 A12 2.05168 0.00018 0.00057 0.00086 0.00143 2.05310 A13 2.10622 -0.00004 -0.00067 -0.00017 -0.00084 2.10538 A14 2.05156 0.00019 0.00049 0.00095 0.00145 2.05301 A15 2.12539 -0.00015 0.00018 -0.00078 -0.00061 2.12478 A16 2.11983 0.00008 0.00110 -0.00002 0.00107 2.12091 A17 2.04089 0.00012 -0.00019 0.00080 0.00062 2.04151 A18 2.12236 -0.00021 -0.00093 -0.00077 -0.00170 2.12067 A19 2.17488 -0.00072 0.00246 -0.00095 0.00150 2.17638 A20 2.12181 0.00008 -0.00169 -0.00069 -0.00238 2.11943 A21 1.94736 0.00061 0.00078 0.00054 0.00131 1.94867 A22 2.11919 0.00019 -0.00043 0.00160 0.00116 2.12035 A23 2.17403 -0.00060 0.00040 0.00040 0.00077 2.17480 A24 1.94922 0.00041 -0.00039 0.00032 -0.00007 1.94914 A25 2.25929 0.00017 0.00247 0.00137 0.00386 2.26315 A26 2.40061 0.00037 0.00657 0.00816 0.01470 2.41532 A27 2.42920 -0.00002 0.00311 -0.00074 0.00229 2.43148 A28 1.49053 -0.00039 -0.01081 -0.00806 -0.01887 1.47166 A29 1.47763 -0.00013 -0.00471 -0.00353 -0.00825 1.46938 A30 0.89836 -0.00034 -0.00082 0.00059 -0.00026 0.89810 A31 1.27161 0.00122 -0.00161 -0.00028 -0.00188 1.26972 A32 1.27299 0.00129 0.00172 0.00159 0.00330 1.27629 D1 0.00414 -0.00004 -0.00118 -0.00292 -0.00410 0.00004 D2 -2.96764 -0.00012 -0.00219 -0.00001 -0.00220 -2.96983 D3 2.97550 0.00008 -0.00006 -0.00534 -0.00540 2.97010 D4 0.00373 -0.00001 -0.00107 -0.00244 -0.00350 0.00023 D5 -0.02620 0.00008 0.00265 0.00214 0.00479 -0.02141 D6 3.13026 0.00008 0.00376 0.00137 0.00513 3.13539 D7 -2.99504 -0.00007 0.00160 0.00463 0.00623 -2.98881 D8 0.16142 -0.00007 0.00271 0.00387 0.00658 0.16799 D9 0.57688 -0.00029 -0.00418 0.00355 -0.00063 0.57626 D10 -2.88700 -0.00031 0.00204 -0.00075 0.00130 -2.88570 D11 -2.74114 -0.00016 -0.00313 0.00109 -0.00204 -2.74318 D12 0.07816 -0.00018 0.00309 -0.00320 -0.00012 0.07805 D13 0.02045 -0.00003 -0.00077 0.00191 0.00113 0.02158 D14 -3.13638 -0.00003 -0.00125 0.00183 0.00057 -3.13581 D15 2.98953 0.00010 0.00017 -0.00103 -0.00086 2.98867 D16 -0.16730 0.00011 -0.00031 -0.00111 -0.00142 -0.16872 D17 2.88799 0.00021 0.00278 -0.01108 -0.00830 2.87968 D18 -0.58199 0.00031 0.00098 -0.00192 -0.00093 -0.58292 D19 -0.07760 0.00012 0.00181 -0.00805 -0.00623 -0.08383 D20 2.73561 0.00021 0.00002 0.00111 0.00114 2.73675 D21 -0.02384 0.00006 0.00138 0.00004 0.00142 -0.02242 D22 3.12257 0.00003 0.00066 0.00011 0.00076 3.12334 D23 3.13370 0.00005 0.00187 0.00010 0.00198 3.13568 D24 -0.00307 0.00002 0.00115 0.00018 0.00132 -0.00175 D25 0.00131 -0.00001 0.00009 -0.00094 -0.00085 0.00045 D26 -3.13538 -0.00004 -0.00056 -0.00020 -0.00076 -3.13614 D27 3.13828 0.00002 0.00079 -0.00102 -0.00023 3.13805 D28 0.00159 -0.00001 0.00014 -0.00027 -0.00013 0.00145 D29 0.02412 -0.00006 -0.00215 -0.00021 -0.00235 0.02177 D30 -3.13304 -0.00006 -0.00330 0.00061 -0.00269 -3.13573 D31 -3.12259 -0.00003 -0.00147 -0.00097 -0.00245 -3.12503 D32 0.00344 -0.00003 -0.00262 -0.00016 -0.00278 0.00066 D33 -1.47245 -0.00050 0.00313 -0.00310 0.00005 -1.47240 D34 1.96357 -0.00042 -0.00209 0.00099 -0.00110 1.96247 D35 1.47800 0.00038 -0.00020 0.00255 0.00236 1.48036 D36 -1.96428 0.00045 -0.00186 0.01115 0.00929 -1.95499 D37 0.06033 0.00020 0.00059 -0.00055 0.00011 0.06044 D38 2.65938 0.00041 -0.00449 0.00003 -0.00449 2.65489 D39 -2.10830 0.00057 -0.00193 0.00189 -0.00007 -2.10837 D40 -0.01025 -0.00052 -0.01134 -0.01371 -0.02508 -0.03533 D41 -2.63239 -0.00062 -0.01269 -0.00797 -0.02064 -2.65303 D42 2.10854 -0.00024 -0.00265 -0.00041 -0.00305 2.10549 Item Value Threshold Converged? Maximum Force 0.001268 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.037939 0.001800 NO RMS Displacement 0.007172 0.001200 NO Predicted change in Energy=-2.375126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574233 -0.359927 0.958124 2 6 0 -0.111103 -0.309190 0.889748 3 6 0 0.522952 1.003689 0.815794 4 6 0 -0.206053 2.143404 0.834794 5 6 0 -1.654326 2.093227 0.902174 6 6 0 -2.301554 0.905966 0.947728 7 6 0 -2.223076 -1.556415 0.826262 8 6 0 0.603157 -1.459123 0.693815 9 1 0 1.611364 1.024945 0.759867 10 1 0 0.264423 3.125565 0.796677 11 1 0 -2.193011 3.040490 0.909600 12 1 0 -3.389198 0.851543 0.993093 13 16 0 -0.869870 -2.099955 -1.079885 14 8 0 -0.932483 -1.131760 -2.118453 15 8 0 -0.827316 -3.521620 -1.163184 16 1 0 1.646824 -1.434579 0.401461 17 1 0 0.314933 -2.436346 1.071000 18 1 0 -1.833542 -2.511876 1.166135 19 1 0 -3.289712 -1.603440 0.638059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465605 0.000000 3 C 2.505572 1.459844 0.000000 4 C 2.855484 2.455046 1.353056 0.000000 5 C 2.455099 2.855399 2.436206 1.450708 0.000000 6 C 1.459997 2.505603 2.829274 2.436212 1.352985 7 C 1.367468 2.453575 3.754319 4.213919 3.694472 8 C 2.453388 1.367809 2.467134 3.694982 4.214123 9 H 3.479253 2.182585 1.090055 2.135315 3.438926 10 H 3.944030 3.456476 2.137653 1.089698 2.181387 11 H 3.456599 3.943995 3.396147 2.181367 1.089744 12 H 2.182426 3.479065 3.919120 3.438949 2.135374 13 S 2.770795 2.768036 3.894375 4.702419 4.703903 14 O 3.236185 3.224990 3.910018 4.469459 4.477252 15 O 3.879965 3.879071 5.120351 6.039071 6.039549 16 H 3.440924 2.143649 2.716599 4.052517 4.857337 17 H 2.809484 2.176959 3.455755 4.615336 4.942015 18 H 2.177474 2.809806 4.246763 4.942685 4.616142 19 H 2.142810 3.441219 4.622242 4.856593 4.050876 6 7 8 9 10 6 C 0.000000 7 C 2.466624 0.000000 8 C 3.754392 2.831007 0.000000 9 H 3.919232 4.622852 2.681685 0.000000 10 H 3.396127 5.301836 4.598334 2.495638 0.000000 11 H 2.137621 4.597758 5.302040 4.307913 2.461499 12 H 1.089949 2.680659 4.622514 5.009000 4.307981 13 S 3.898268 2.400000 2.393008 4.393883 5.666936 14 O 3.927868 3.243040 3.220902 4.405367 5.296733 15 O 5.121801 3.125392 3.122274 5.506045 7.015555 16 H 4.622364 3.895052 1.084120 2.485753 4.781437 17 H 4.246440 2.697344 1.086419 3.709187 5.568901 18 H 3.456643 1.086350 2.696086 4.953941 6.026499 19 H 2.714677 1.084132 3.895942 5.562714 5.917814 11 12 13 14 15 11 H 0.000000 12 H 2.495860 0.000000 13 S 5.668591 4.399499 0.000000 14 O 5.307137 4.432907 1.421248 0.000000 15 O 7.015899 5.507933 1.424739 2.575855 0.000000 16 H 5.918512 5.562185 2.995140 3.618632 3.595167 17 H 6.025907 4.953470 2.478552 3.664778 2.733885 18 H 5.569900 3.709797 2.478497 3.674935 2.730897 19 H 4.779390 2.482517 3.008902 3.657509 3.603787 16 17 18 19 16 H 0.000000 17 H 1.796039 0.000000 18 H 3.722667 2.151906 0.000000 19 H 4.945087 3.724867 1.795703 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 -0.651785 -0.741950 0.649546 2 6 0 -0.648744 0.723566 0.665519 3 6 0 -1.791478 1.414294 0.075433 4 6 0 -2.836272 0.732928 -0.448881 5 6 0 -2.839192 -0.717687 -0.464983 6 6 0 -1.797521 -1.414804 0.044446 7 6 0 0.475063 -1.431201 1.003260 8 6 0 0.481739 1.399630 1.034089 9 1 0 -1.772166 2.504082 0.089877 10 1 0 -3.698656 1.244855 -0.875105 11 1 0 -3.703058 -1.216473 -0.903720 12 1 0 -1.782359 -2.504606 0.034869 13 16 0 1.808596 0.002282 -0.384839 14 8 0 1.385379 0.037407 -1.741158 15 8 0 3.126352 -0.009202 0.156702 16 1 0 0.599961 2.458053 0.831406 17 1 0 1.195119 1.050884 1.775554 18 1 0 1.193863 -1.100843 1.747804 19 1 0 0.585053 -2.486762 0.781820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9829121 0.7037080 0.6586448 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 337.7038632880 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002020 0.000493 0.000622 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.376269832259E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0001 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 0.000082839 -0.000143451 0.000211128 2 6 0.000021492 -0.000158715 0.000150381 3 6 0.000351132 0.000157674 -0.000012350 4 6 -0.000141439 0.000058354 0.000022234 5 6 0.000115576 0.000145942 -0.000063725 6 6 -0.000311687 0.000084460 0.000026961 7 6 -0.002848128 0.000555625 0.003355788 8 6 0.002992507 0.000661459 0.002936003 9 1 -0.000006031 0.000012319 -0.000029050 10 1 0.000030573 -0.000104802 -0.000009098 11 1 -0.000012155 -0.000124528 0.000042304 12 1 -0.000042687 0.000051883 -0.000005620 13 16 -0.000004484 -0.003188246 -0.005463257 14 8 -0.000226834 0.000883041 -0.001359831 15 8 -0.000026312 0.000265304 0.000117078 16 1 0.000067415 0.000082532 0.000253722 17 1 0.000055184 0.000369230 -0.000105908 18 1 -0.000090171 0.000408819 -0.000096771 19 1 -0.000006790 -0.000016899 0.000030011 ------------------------------------------------------------------- Cartesian Forces: Max 0.005463257 RMS 0.001194691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003403451 RMS 0.000605737 Search for a local minimum. Step number 17 out of a maximum of 106 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 11 12 13 14 15 16 17 DE= -2.44D-05 DEPred=-2.38D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 5.0454D+00 1.4525D-01 Trust test= 1.03D+00 RLast= 4.84D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00721 0.01036 0.01225 0.01630 0.01691 Eigenvalues --- 0.01806 0.01848 0.02072 0.02128 0.02136 Eigenvalues --- 0.02168 0.02221 0.02233 0.02580 0.03823 Eigenvalues --- 0.04978 0.05568 0.06788 0.08175 0.14350 Eigenvalues --- 0.15444 0.15587 0.15937 0.16000 0.16010 Eigenvalues --- 0.16080 0.21014 0.21599 0.21999 0.24155 Eigenvalues --- 0.24606 0.33267 0.33654 0.33779 0.33806 Eigenvalues --- 0.34365 0.36104 0.37039 0.37232 0.39409 Eigenvalues --- 0.40734 0.42049 0.43569 0.45272 0.47048 Eigenvalues --- 0.47824 0.51299 0.67974 0.881761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.33050792D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90925 0.38088 -0.31122 0.02932 -0.00822 Iteration 1 RMS(Cart)= 0.00344773 RMS(Int)= 0.00001316 Iteration 2 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76959 0.00078 -0.00010 0.00010 0.00000 2.76959 R2 2.75899 0.00023 -0.00015 0.00012 -0.00002 2.75897 R3 2.58414 0.00035 0.00048 -0.00017 0.00031 2.58445 R4 2.75871 0.00020 -0.00020 0.00018 -0.00002 2.75868 R5 2.58478 0.00028 -0.00046 0.00038 -0.00008 2.58470 R6 2.55690 0.00005 0.00003 0.00016 0.00019 2.55709 R7 2.05991 0.00000 0.00008 0.00008 0.00016 2.06007 R8 2.74144 0.00005 -0.00006 -0.00021 -0.00027 2.74117 R9 2.05923 -0.00008 0.00007 -0.00017 -0.00010 2.05913 R10 2.55677 0.00008 0.00004 0.00021 0.00024 2.55702 R11 2.05932 -0.00010 0.00009 -0.00022 -0.00014 2.05918 R12 2.05970 0.00004 0.00004 0.00016 0.00020 2.05990 R13 4.53534 0.00333 0.00000 0.00000 0.00000 4.53534 R14 2.05290 -0.00033 0.00066 -0.00064 0.00003 2.05293 R15 2.04871 0.00000 -0.00003 -0.00005 -0.00008 2.04863 R16 4.52213 0.00340 0.00000 0.00000 0.00000 4.52213 R17 2.04869 0.00000 -0.00015 -0.00011 -0.00026 2.04842 R18 2.05303 -0.00039 0.00078 -0.00023 0.00055 2.05359 R19 2.68577 0.00161 -0.00038 0.00091 0.00053 2.68630 R20 2.69237 -0.00027 0.00040 -0.00048 -0.00008 2.69229 R21 4.68378 0.00085 0.00047 0.00034 0.00081 4.68460 R22 4.68368 0.00083 -0.00092 -0.00201 -0.00293 4.68075 A1 2.05667 -0.00007 -0.00015 0.00010 -0.00006 2.05661 A2 2.09379 0.00029 0.00005 0.00034 0.00039 2.09418 A3 2.11950 -0.00020 0.00015 -0.00042 -0.00027 2.11923 A4 2.05680 -0.00005 0.00000 -0.00012 -0.00012 2.05668 A5 2.09311 0.00034 -0.00004 0.00089 0.00084 2.09395 A6 2.12001 -0.00027 0.00008 -0.00072 -0.00064 2.11937 A7 2.12094 -0.00008 0.00020 0.00000 0.00020 2.12113 A8 2.04183 0.00005 0.00011 0.00018 0.00028 2.04212 A9 2.12030 0.00003 -0.00031 -0.00017 -0.00048 2.11983 A10 2.10528 0.00014 -0.00015 0.00010 -0.00006 2.10522 A11 2.12479 -0.00015 -0.00004 -0.00042 -0.00046 2.12433 A12 2.05310 0.00000 0.00020 0.00032 0.00052 2.05362 A13 2.10538 0.00013 -0.00013 0.00000 -0.00012 2.10526 A14 2.05301 0.00001 0.00017 0.00037 0.00054 2.05355 A15 2.12478 -0.00014 -0.00005 -0.00037 -0.00041 2.12437 A16 2.12091 -0.00008 0.00025 -0.00006 0.00019 2.12109 A17 2.04151 0.00010 0.00001 0.00036 0.00037 2.04188 A18 2.12067 -0.00002 -0.00026 -0.00030 -0.00056 2.12010 A19 2.17638 -0.00084 0.00076 -0.00126 -0.00051 2.17587 A20 2.11943 0.00037 -0.00039 0.00054 0.00015 2.11958 A21 1.94867 0.00044 0.00020 0.00059 0.00078 1.94945 A22 2.12035 0.00023 -0.00032 -0.00035 -0.00068 2.11967 A23 2.17480 -0.00074 -0.00023 -0.00079 -0.00104 2.17377 A24 1.94914 0.00045 -0.00003 -0.00041 -0.00044 1.94870 A25 2.26315 -0.00002 0.00035 0.00027 0.00064 2.26379 A26 2.41532 0.00012 0.00146 0.00412 0.00558 2.42090 A27 2.43148 -0.00009 -0.00101 0.00464 0.00360 2.43508 A28 1.47166 -0.00001 -0.00191 -0.00535 -0.00725 1.46441 A29 1.46938 0.00001 0.00070 -0.00622 -0.00552 1.46386 A30 0.89810 0.00001 -0.00002 0.00101 0.00097 0.89908 A31 1.26972 0.00133 -0.00027 -0.00013 -0.00040 1.26932 A32 1.27629 0.00130 0.00036 0.00094 0.00130 1.27759 D1 0.00004 0.00000 -0.00003 -0.00064 -0.00067 -0.00063 D2 -2.96983 -0.00010 -0.00029 -0.00085 -0.00114 -2.97098 D3 2.97010 0.00011 0.00030 -0.00058 -0.00028 2.96983 D4 0.00023 0.00001 0.00004 -0.00079 -0.00075 -0.00052 D5 -0.02141 0.00005 0.00040 0.00091 0.00131 -0.02010 D6 3.13539 0.00005 0.00082 0.00111 0.00193 3.13732 D7 -2.98881 -0.00012 0.00007 0.00077 0.00084 -2.98797 D8 0.16799 -0.00011 0.00049 0.00097 0.00146 0.16945 D9 0.57626 -0.00023 -0.00101 0.00105 0.00003 0.57629 D10 -2.88570 -0.00027 0.00126 0.00064 0.00189 -2.88381 D11 -2.74318 -0.00010 -0.00069 0.00116 0.00047 -2.74271 D12 0.07805 -0.00014 0.00157 0.00075 0.00232 0.08037 D13 0.02158 -0.00005 -0.00028 0.00000 -0.00028 0.02130 D14 -3.13581 -0.00004 -0.00033 0.00035 0.00002 -3.13579 D15 2.98867 0.00012 -0.00003 0.00038 0.00035 2.98902 D16 -0.16872 0.00013 -0.00008 0.00073 0.00065 -0.16807 D17 2.87968 0.00040 0.00213 0.00530 0.00744 2.88712 D18 -0.58292 0.00024 -0.00018 -0.00101 -0.00119 -0.58411 D19 -0.08383 0.00027 0.00187 0.00502 0.00689 -0.07694 D20 2.73675 0.00011 -0.00044 -0.00129 -0.00173 2.73502 D21 -0.02242 0.00005 0.00025 0.00041 0.00066 -0.02176 D22 3.12334 0.00002 0.00020 0.00025 0.00045 3.12379 D23 3.13568 0.00003 0.00029 0.00004 0.00034 3.13602 D24 -0.00175 0.00001 0.00024 -0.00012 0.00012 -0.00162 D25 0.00045 0.00000 0.00013 -0.00016 -0.00003 0.00042 D26 -3.13614 -0.00005 -0.00008 -0.00091 -0.00099 -3.13713 D27 3.13805 0.00003 0.00017 0.00000 0.00017 3.13822 D28 0.00145 -0.00002 -0.00003 -0.00076 -0.00079 0.00067 D29 0.02177 -0.00005 -0.00045 -0.00052 -0.00097 0.02079 D30 -3.13573 -0.00005 -0.00089 -0.00073 -0.00161 -3.13734 D31 -3.12503 0.00000 -0.00023 0.00026 0.00003 -3.12501 D32 0.00066 0.00000 -0.00067 0.00006 -0.00061 0.00005 D33 -1.47240 -0.00032 0.00081 -0.00038 0.00043 -1.47197 D34 1.96247 -0.00029 -0.00115 -0.00004 -0.00119 1.96128 D35 1.48036 0.00027 0.00021 0.00037 0.00058 1.48094 D36 -1.95499 0.00011 -0.00195 -0.00539 -0.00734 -1.96232 D37 0.06044 0.00024 -0.00275 0.00746 0.00474 0.06518 D38 2.65489 0.00037 -0.00328 0.00419 0.00090 2.65579 D39 -2.10837 0.00039 -0.00087 0.00040 -0.00048 -2.10885 D40 -0.03533 -0.00047 -0.00359 -0.00606 -0.00966 -0.04499 D41 -2.65303 -0.00029 -0.00411 -0.00173 -0.00583 -2.65886 D42 2.10549 -0.00026 -0.00111 0.00025 -0.00085 2.10464 Item Value Threshold Converged? Maximum Force 0.001605 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.016799 0.001800 NO RMS Displacement 0.003447 0.001200 NO Predicted change in Energy=-7.908719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574522 -0.359726 0.957207 2 6 0 -0.111408 -0.309262 0.888304 3 6 0 0.522765 1.003606 0.815425 4 6 0 -0.205948 2.143607 0.835528 5 6 0 -1.654043 2.093735 0.903885 6 6 0 -2.301433 0.906407 0.949232 7 6 0 -2.224264 -1.555779 0.824116 8 6 0 0.603485 -1.458603 0.691522 9 1 0 1.611236 1.025102 0.759051 10 1 0 0.265227 3.125388 0.797772 11 1 0 -2.192933 3.040782 0.913167 12 1 0 -3.389123 0.852708 0.996826 13 16 0 -0.870320 -2.100207 -1.081254 14 8 0 -0.935309 -1.138826 -2.126372 15 8 0 -0.824090 -3.522280 -1.154294 16 1 0 1.648743 -1.432511 0.405575 17 1 0 0.315509 -2.435849 1.069676 18 1 0 -1.834735 -2.511673 1.162818 19 1 0 -3.290663 -1.602021 0.634628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465605 0.000000 3 C 2.505472 1.459832 0.000000 4 C 2.855605 2.455258 1.353155 0.000000 5 C 2.455329 2.855585 2.436125 1.450566 0.000000 6 C 1.459985 2.505549 2.829037 2.436114 1.353114 7 C 1.367633 2.453994 3.754557 4.214165 3.694654 8 C 2.453942 1.367764 2.466646 3.694839 4.214338 9 H 3.479377 2.182827 1.090141 2.135195 3.438750 10 H 3.944124 3.456425 2.137427 1.089645 2.181552 11 H 3.456563 3.944130 3.396271 2.181528 1.089672 12 H 2.182737 3.479277 3.918998 3.438756 2.135249 13 S 2.771371 2.768138 3.895091 4.703764 4.705757 14 O 3.244079 3.233460 3.920481 4.480981 4.488708 15 O 3.875994 3.873448 5.116391 6.036867 6.038588 16 H 3.441599 2.143093 2.714861 4.051340 4.857070 17 H 2.809831 2.176586 3.455061 4.614993 4.942040 18 H 2.177352 2.809952 4.246843 4.942843 4.616219 19 H 2.143010 3.441401 4.622144 4.856496 4.050881 6 7 8 9 10 6 C 0.000000 7 C 2.466570 0.000000 8 C 3.754762 2.832523 0.000000 9 H 3.919086 4.623444 2.681215 0.000000 10 H 3.396257 5.302036 4.597682 2.494882 0.000000 11 H 2.137435 4.597529 5.302221 4.307948 2.462322 12 H 1.090054 2.680957 4.623449 5.008976 4.308013 13 S 3.900088 2.400000 2.393008 4.394587 5.668073 14 O 3.938098 3.246634 3.226557 4.415104 5.308054 15 O 5.120608 3.121172 3.115087 5.501852 7.013463 16 H 4.622769 3.897507 1.083980 2.483186 4.779370 17 H 4.246595 2.699124 1.086711 3.708582 5.568107 18 H 3.456399 1.086364 2.697405 4.954444 6.026571 19 H 2.714730 1.084090 3.897203 5.562901 5.917716 11 12 13 14 15 11 H 0.000000 12 H 2.495102 0.000000 13 S 5.670695 4.402554 0.000000 14 O 5.318791 4.443172 1.421530 0.000000 15 O 7.015832 5.508831 1.424698 2.576462 0.000000 16 H 5.918317 5.563443 3.000359 3.629646 3.593777 17 H 6.025800 4.954211 2.478981 3.668997 2.724897 18 H 5.569595 3.709815 2.476946 3.675928 2.722450 19 H 4.778934 2.483258 3.008405 3.658601 3.601613 16 17 18 19 16 H 0.000000 17 H 1.795893 0.000000 18 H 3.724598 2.153595 0.000000 19 H 4.947619 3.726796 1.796156 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 -0.652486 -0.741478 0.649077 2 6 0 -0.648724 0.724050 0.663615 3 6 0 -1.791641 1.414598 0.073704 4 6 0 -2.837147 0.733268 -0.449493 5 6 0 -2.841007 -0.717222 -0.463769 6 6 0 -1.799440 -1.414296 0.046276 7 6 0 0.474282 -1.431473 1.002237 8 6 0 0.481623 1.400895 1.031005 9 1 0 -1.772167 2.504485 0.086849 10 1 0 -3.699137 1.245690 -0.875782 11 1 0 -3.705457 -1.216498 -0.900616 12 1 0 -1.786081 -2.504244 0.039193 13 16 0 1.808893 0.001417 -0.385437 14 8 0 1.394984 0.033326 -1.744999 15 8 0 3.122475 -0.006806 0.166106 16 1 0 0.595927 2.460447 0.832776 17 1 0 1.194353 1.052765 1.773812 18 1 0 1.193842 -1.100649 1.745859 19 1 0 0.584002 -2.486877 0.780125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9815945 0.7032321 0.6582774 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 337.6581176421 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000532 0.000380 0.000082 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.375419667012E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0001 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 -0.000030122 -0.000234532 0.000118755 2 6 -0.000040901 -0.000068824 0.000118301 3 6 0.000334160 0.000301695 -0.000042574 4 6 -0.000031088 -0.000049921 -0.000002495 5 6 0.000012036 -0.000008119 0.000007056 6 6 -0.000307158 0.000202752 0.000021693 7 6 -0.002608461 0.000730961 0.003285988 8 6 0.002915993 0.000657820 0.003567843 9 1 -0.000045098 -0.000019668 -0.000021180 10 1 0.000003187 -0.000058772 -0.000004104 11 1 0.000007257 -0.000075410 0.000024851 12 1 0.000009288 0.000006057 -0.000048701 13 16 0.000074799 -0.002947884 -0.005652523 14 8 -0.000194234 0.000656068 -0.001020598 15 8 -0.000053300 0.000158229 -0.000006978 16 1 0.000049935 -0.000007056 -0.000080623 17 1 0.000058820 0.000390873 -0.000309855 18 1 -0.000137840 0.000383485 -0.000054547 19 1 -0.000017274 -0.000017754 0.000099692 ------------------------------------------------------------------- Cartesian Forces: Max 0.005652523 RMS 0.001205807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003332289 RMS 0.000580992 Search for a local minimum. Step number 18 out of a maximum of 106 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 11 12 13 14 15 16 17 18 DE= -8.50D-06 DEPred=-7.91D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D+00 6.6267D-02 Trust test= 1.07D+00 RLast= 2.21D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00686 0.00943 0.01300 0.01619 0.01735 Eigenvalues --- 0.01828 0.02027 0.02093 0.02129 0.02144 Eigenvalues --- 0.02190 0.02224 0.02375 0.02756 0.03981 Eigenvalues --- 0.04894 0.05528 0.06758 0.08250 0.13134 Eigenvalues --- 0.15533 0.15656 0.15933 0.16000 0.16007 Eigenvalues --- 0.16096 0.21029 0.21618 0.21999 0.23997 Eigenvalues --- 0.24175 0.33489 0.33655 0.33803 0.33830 Eigenvalues --- 0.34367 0.36037 0.37057 0.37224 0.39378 Eigenvalues --- 0.40895 0.42094 0.44070 0.45154 0.47099 Eigenvalues --- 0.47872 0.51432 0.66917 0.750661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.99069973D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51133 -0.21537 -0.69447 0.36326 0.03525 Iteration 1 RMS(Cart)= 0.00300719 RMS(Int)= 0.00001101 Iteration 2 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76959 0.00071 0.00011 0.00056 0.00067 2.77026 R2 2.75897 0.00020 0.00003 0.00033 0.00036 2.75933 R3 2.58445 0.00017 -0.00035 0.00078 0.00043 2.58489 R4 2.75868 0.00023 0.00011 0.00032 0.00043 2.75912 R5 2.58470 0.00038 0.00053 -0.00050 0.00003 2.58473 R6 2.55709 -0.00002 0.00012 -0.00011 0.00001 2.55710 R7 2.06007 -0.00004 0.00008 -0.00014 -0.00006 2.06001 R8 2.74117 0.00009 -0.00013 0.00003 -0.00010 2.74107 R9 2.05913 -0.00005 -0.00018 0.00002 -0.00016 2.05897 R10 2.55702 -0.00002 0.00015 -0.00011 0.00004 2.55706 R11 2.05918 -0.00007 -0.00022 -0.00002 -0.00023 2.05895 R12 2.05990 -0.00001 0.00014 -0.00011 0.00003 2.05994 R13 4.53534 0.00329 0.00000 0.00000 0.00000 4.53534 R14 2.05293 -0.00029 -0.00042 -0.00030 -0.00072 2.05222 R15 2.04863 0.00000 0.00001 -0.00007 -0.00005 2.04858 R16 4.52213 0.00333 0.00000 0.00000 0.00000 4.52213 R17 2.04842 0.00007 -0.00001 0.00001 0.00000 2.04843 R18 2.05359 -0.00043 -0.00039 -0.00045 -0.00085 2.05274 R19 2.68630 0.00120 0.00075 0.00108 0.00183 2.68813 R20 2.69229 -0.00016 0.00001 0.00002 0.00003 2.69232 R21 4.68460 0.00082 -0.00160 -0.00071 -0.00232 4.68228 R22 4.68075 0.00087 -0.00344 0.00046 -0.00298 4.67776 A1 2.05661 -0.00004 0.00020 -0.00015 0.00005 2.05666 A2 2.09418 0.00027 -0.00013 0.00088 0.00075 2.09493 A3 2.11923 -0.00021 -0.00015 -0.00062 -0.00076 2.11847 A4 2.05668 -0.00005 -0.00007 0.00002 -0.00006 2.05662 A5 2.09395 0.00024 0.00023 0.00068 0.00091 2.09486 A6 2.11937 -0.00017 -0.00021 -0.00073 -0.00094 2.11843 A7 2.12113 -0.00010 -0.00014 -0.00012 -0.00027 2.12087 A8 2.04212 0.00003 0.00012 0.00005 0.00016 2.04228 A9 2.11983 0.00007 0.00003 0.00007 0.00010 2.11992 A10 2.10522 0.00014 0.00016 0.00014 0.00030 2.10552 A11 2.12433 -0.00010 -0.00029 -0.00027 -0.00056 2.12377 A12 2.05362 -0.00004 0.00014 0.00012 0.00026 2.05388 A13 2.10526 0.00013 0.00007 0.00014 0.00020 2.10546 A14 2.05355 -0.00003 0.00018 0.00014 0.00032 2.05387 A15 2.12437 -0.00010 -0.00025 -0.00027 -0.00052 2.12385 A16 2.12109 -0.00009 -0.00022 -0.00003 -0.00025 2.12084 A17 2.04188 0.00005 0.00029 0.00005 0.00033 2.04221 A18 2.12010 0.00004 -0.00007 -0.00002 -0.00008 2.12002 A19 2.17587 -0.00069 -0.00097 -0.00010 -0.00107 2.17481 A20 2.11958 0.00030 0.00031 -0.00010 0.00022 2.11979 A21 1.94945 0.00036 -0.00002 0.00005 0.00004 1.94949 A22 2.11967 0.00025 0.00023 0.00000 0.00023 2.11990 A23 2.17377 -0.00060 -0.00032 0.00039 0.00006 2.17383 A24 1.94870 0.00036 -0.00030 0.00047 0.00018 1.94888 A25 2.26379 -0.00007 0.00099 -0.00127 -0.00029 2.26350 A26 2.42090 0.00005 0.00361 0.00354 0.00716 2.42807 A27 2.43508 -0.00016 0.00139 -0.00215 -0.00078 2.43430 A28 1.46441 0.00014 -0.00397 -0.00129 -0.00526 1.45915 A29 1.46386 0.00014 -0.00420 0.00113 -0.00307 1.46079 A30 0.89908 -0.00003 0.00069 0.00134 0.00203 0.90111 A31 1.26932 0.00131 0.00075 0.00035 0.00109 1.27041 A32 1.27759 0.00126 0.00156 -0.00018 0.00138 1.27897 D1 -0.00063 -0.00002 -0.00082 -0.00092 -0.00174 -0.00237 D2 -2.97098 -0.00010 -0.00044 -0.00063 -0.00107 -2.97205 D3 2.96983 0.00009 -0.00131 -0.00027 -0.00159 2.96824 D4 -0.00052 0.00000 -0.00093 0.00002 -0.00092 -0.00144 D5 -0.02010 0.00004 0.00061 0.00026 0.00088 -0.01923 D6 3.13732 0.00003 0.00033 0.00039 0.00071 3.13803 D7 -2.98797 -0.00011 0.00111 -0.00055 0.00056 -2.98740 D8 0.16945 -0.00013 0.00083 -0.00043 0.00040 0.16985 D9 0.57629 -0.00026 0.00153 -0.00102 0.00051 0.57681 D10 -2.88381 -0.00032 -0.00110 -0.00162 -0.00272 -2.88653 D11 -2.74271 -0.00013 0.00106 -0.00029 0.00076 -2.74195 D12 0.08037 -0.00019 -0.00158 -0.00090 -0.00247 0.07790 D13 0.02130 -0.00002 0.00051 0.00087 0.00138 0.02268 D14 -3.13579 -0.00002 0.00078 0.00047 0.00126 -3.13453 D15 2.98902 0.00011 0.00017 0.00072 0.00089 2.98991 D16 -0.16807 0.00011 0.00044 0.00033 0.00077 -0.16730 D17 2.88712 0.00020 0.00055 -0.00195 -0.00140 2.88572 D18 -0.58411 0.00032 -0.00101 0.00149 0.00048 -0.58363 D19 -0.07694 0.00009 0.00093 -0.00173 -0.00080 -0.07774 D20 2.73502 0.00022 -0.00064 0.00171 0.00108 2.73610 D21 -0.02176 0.00004 0.00005 -0.00013 -0.00008 -0.02184 D22 3.12379 0.00001 0.00006 -0.00025 -0.00019 3.12360 D23 3.13602 0.00004 -0.00023 0.00028 0.00005 3.13607 D24 -0.00162 0.00001 -0.00021 0.00016 -0.00006 -0.00168 D25 0.00042 -0.00001 -0.00030 -0.00057 -0.00087 -0.00045 D26 -3.13713 -0.00003 -0.00040 -0.00049 -0.00089 -3.13802 D27 3.13822 0.00001 -0.00031 -0.00046 -0.00077 3.13745 D28 0.00067 -0.00001 -0.00042 -0.00037 -0.00079 -0.00012 D29 0.02079 -0.00003 -0.00005 0.00049 0.00044 0.02123 D30 -3.13734 -0.00001 0.00025 0.00037 0.00061 -3.13673 D31 -3.12501 0.00000 0.00006 0.00040 0.00046 -3.12454 D32 0.00005 0.00001 0.00036 0.00028 0.00064 0.00068 D33 -1.47197 -0.00033 -0.00153 0.00198 0.00044 -1.47153 D34 1.96128 -0.00029 0.00079 0.00255 0.00335 1.96463 D35 1.48094 0.00024 0.00128 -0.00204 -0.00076 1.48018 D36 -1.96232 0.00036 -0.00006 0.00103 0.00097 -1.96136 D37 0.06518 0.00018 0.00312 -0.00268 0.00044 0.06563 D38 2.65579 0.00038 0.00332 -0.00226 0.00106 2.65685 D39 -2.10885 0.00046 0.00105 0.00011 0.00115 -2.10769 D40 -0.04499 -0.00038 -0.00621 -0.00696 -0.01316 -0.05816 D41 -2.65886 -0.00024 -0.00205 -0.00252 -0.00459 -2.66345 D42 2.10464 -0.00031 -0.00025 0.00011 -0.00014 2.10450 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.013273 0.001800 NO RMS Displacement 0.003008 0.001200 NO Predicted change in Energy=-4.622153D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574909 -0.359548 0.956295 2 6 0 -0.111385 -0.309339 0.888369 3 6 0 0.523089 1.003645 0.815603 4 6 0 -0.205706 2.143583 0.836549 5 6 0 -1.653727 2.094007 0.905592 6 6 0 -2.301658 0.906906 0.949767 7 6 0 -2.225866 -1.554986 0.821273 8 6 0 0.604470 -1.458104 0.691601 9 1 0 1.611503 1.025144 0.758749 10 1 0 0.265893 3.125078 0.799056 11 1 0 -2.192601 3.040906 0.916398 12 1 0 -3.389395 0.853735 0.997283 13 16 0 -0.868637 -2.100804 -1.081359 14 8 0 -0.941074 -1.144682 -2.132110 15 8 0 -0.818804 -3.523121 -1.147270 16 1 0 1.649603 -1.431402 0.405242 17 1 0 0.316828 -2.435427 1.068519 18 1 0 -1.836838 -2.510784 1.159610 19 1 0 -3.292608 -1.600209 0.633643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465959 0.000000 3 C 2.505930 1.460062 0.000000 4 C 2.855647 2.455282 1.353159 0.000000 5 C 2.455345 2.855729 2.436292 1.450513 0.000000 6 C 1.460175 2.506056 2.829586 2.436227 1.353136 7 C 1.367863 2.455029 3.755447 4.214343 3.694537 8 C 2.454909 1.367782 2.466214 3.694529 4.214586 9 H 3.479887 2.183115 1.090109 2.135230 3.438860 10 H 3.944097 3.456232 2.137031 1.089562 2.181605 11 H 3.456331 3.944159 3.396404 2.181586 1.089550 12 H 2.183139 3.479936 3.919568 3.438810 2.135234 13 S 2.771791 2.768141 3.895250 4.704537 4.707524 14 O 3.249065 3.241832 3.930407 4.490700 4.497179 15 O 3.873612 3.869452 5.113234 6.035143 6.038499 16 H 3.442384 2.143249 2.714200 4.050767 4.857041 17 H 2.810789 2.176251 3.454523 4.614562 4.942207 18 H 2.176640 2.810181 4.247213 4.942478 4.615426 19 H 2.143323 3.442587 4.623063 4.856553 4.050570 6 7 8 9 10 6 C 0.000000 7 C 2.466407 0.000000 8 C 3.755729 2.834961 0.000000 9 H 3.919604 4.624541 2.680512 0.000000 10 H 3.396369 5.302109 4.596927 2.494397 0.000000 11 H 2.137046 4.596997 5.302379 4.308057 2.462731 12 H 1.090072 2.680805 4.624824 5.009517 4.308065 13 S 3.901966 2.400000 2.393009 4.394160 5.668595 14 O 3.944384 3.246770 3.234236 4.425027 5.317834 15 O 5.120699 3.119061 3.109895 5.497818 7.011655 16 H 4.623489 3.899695 1.083982 2.482143 4.778206 17 H 4.247559 2.702148 1.086262 3.707788 5.567264 18 H 3.455531 1.085985 2.699473 4.955253 6.026145 19 H 2.714321 1.084061 3.900099 5.564030 5.917654 11 12 13 14 15 11 H 0.000000 12 H 2.494509 0.000000 13 S 5.672838 4.405029 0.000000 14 O 5.327182 4.447589 1.422496 0.000000 15 O 7.016587 5.510346 1.424715 2.577175 0.000000 16 H 5.918222 5.564519 2.999935 3.637578 3.588678 17 H 6.025828 4.955780 2.477755 3.673196 2.717067 18 H 5.568391 3.709013 2.475366 3.674786 2.717152 19 H 4.778065 2.482628 3.011224 3.658772 3.604019 16 17 18 19 16 H 0.000000 17 H 1.795631 0.000000 18 H 3.726850 2.156909 0.000000 19 H 4.950365 3.730246 1.795844 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 -0.653073 -0.739916 0.649854 2 6 0 -0.648884 0.725992 0.661296 3 6 0 -1.791592 1.415663 0.069389 4 6 0 -2.837635 0.733179 -0.451234 5 6 0 -2.842668 -0.717293 -0.460947 6 6 0 -1.801156 -1.413840 0.049985 7 6 0 0.473630 -1.430479 1.002999 8 6 0 0.481194 1.404373 1.026742 9 1 0 -1.771456 2.505543 0.079041 10 1 0 -3.699212 1.245164 -0.878673 11 1 0 -3.707805 -1.217498 -0.895056 12 1 0 -1.788699 -2.503833 0.045660 13 16 0 1.809113 0.001030 -0.385261 14 8 0 1.402452 0.021947 -1.748230 15 8 0 3.119805 -0.002984 0.173205 16 1 0 0.595594 2.463237 0.824911 17 1 0 1.194303 1.058424 1.769547 18 1 0 1.193310 -1.098349 1.745371 19 1 0 0.581202 -2.486946 0.785070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9801600 0.7028504 0.6578890 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 337.6082828912 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001540 0.000300 0.000104 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.374759683348E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0001 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 -0.000046101 -0.000331497 0.000025517 2 6 -0.000149501 0.000021200 0.000003602 3 6 0.000135553 0.000196860 -0.000003067 4 6 0.000046570 -0.000077372 0.000013200 5 6 -0.000040026 -0.000089432 0.000008704 6 6 -0.000127301 0.000140601 0.000007816 7 6 -0.002304677 0.001113019 0.003558653 8 6 0.002743353 0.000915254 0.003452565 9 1 -0.000048236 -0.000028812 -0.000016303 10 1 -0.000013675 0.000013762 -0.000007646 11 1 0.000010046 0.000013896 0.000011284 12 1 0.000036966 -0.000024368 -0.000040418 13 16 -0.000110674 -0.002339418 -0.006407991 14 8 -0.000071423 0.000038328 -0.000251078 15 8 -0.000057472 0.000100172 -0.000083714 16 1 0.000068836 0.000013095 -0.000032401 17 1 0.000018177 0.000176732 -0.000182195 18 1 -0.000110865 0.000151224 -0.000020870 19 1 0.000020452 -0.000003246 -0.000035660 ------------------------------------------------------------------- Cartesian Forces: Max 0.006407991 RMS 0.001231874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003290229 RMS 0.000552012 Search for a local minimum. Step number 19 out of a maximum of 106 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 11 12 13 14 15 16 17 18 19 DE= -6.60D-06 DEPred=-4.62D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D+00 5.7546D-02 Trust test= 1.43D+00 RLast= 1.92D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00716 0.00969 0.01248 0.01650 0.01742 Eigenvalues --- 0.01833 0.02059 0.02113 0.02123 0.02173 Eigenvalues --- 0.02192 0.02224 0.02390 0.02765 0.03753 Eigenvalues --- 0.04728 0.05543 0.06881 0.08299 0.12256 Eigenvalues --- 0.15476 0.15672 0.15976 0.16000 0.16032 Eigenvalues --- 0.16061 0.21353 0.21588 0.21999 0.23395 Eigenvalues --- 0.24178 0.32709 0.33653 0.33694 0.33804 Eigenvalues --- 0.34242 0.34369 0.37112 0.37233 0.39471 Eigenvalues --- 0.41524 0.42185 0.43901 0.44655 0.46757 Eigenvalues --- 0.47823 0.50654 0.68249 0.708441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.73008199D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13178 0.05229 -0.14601 -0.20666 0.16861 Iteration 1 RMS(Cart)= 0.00141476 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77026 0.00037 0.00021 -0.00007 0.00014 2.77040 R2 2.75933 0.00008 0.00014 0.00008 0.00022 2.75955 R3 2.58489 -0.00009 -0.00014 -0.00033 -0.00047 2.58441 R4 2.75912 0.00012 0.00017 0.00017 0.00034 2.75946 R5 2.58473 0.00030 0.00024 0.00026 0.00050 2.58523 R6 2.55710 -0.00005 0.00001 -0.00010 -0.00008 2.55702 R7 2.06001 -0.00005 -0.00004 -0.00012 -0.00016 2.05985 R8 2.74107 0.00005 -0.00002 0.00006 0.00004 2.74111 R9 2.05897 0.00001 -0.00009 0.00007 -0.00002 2.05896 R10 2.55706 -0.00005 0.00003 -0.00011 -0.00009 2.55697 R11 2.05895 0.00001 -0.00011 0.00008 -0.00003 2.05892 R12 2.05994 -0.00004 0.00000 -0.00011 -0.00011 2.05983 R13 4.53534 0.00323 0.00000 0.00000 0.00000 4.53534 R14 2.05222 -0.00010 -0.00051 -0.00013 -0.00064 2.05157 R15 2.04858 -0.00001 0.00001 -0.00004 -0.00003 2.04854 R16 4.52213 0.00329 0.00000 0.00000 0.00000 4.52213 R17 2.04843 0.00008 0.00007 0.00016 0.00023 2.04866 R18 2.05274 -0.00016 -0.00062 -0.00009 -0.00071 2.05203 R19 2.68813 0.00021 0.00060 0.00020 0.00080 2.68893 R20 2.69232 -0.00010 -0.00014 0.00014 0.00000 2.69232 R21 4.68228 0.00086 -0.00098 -0.00085 -0.00183 4.68045 R22 4.67776 0.00089 -0.00080 0.00071 -0.00008 4.67768 A1 2.05666 -0.00004 0.00009 0.00001 0.00010 2.05676 A2 2.09493 0.00024 0.00011 0.00012 0.00022 2.09515 A3 2.11847 -0.00018 -0.00021 -0.00021 -0.00042 2.11805 A4 2.05662 -0.00003 0.00000 0.00005 0.00005 2.05667 A5 2.09486 0.00017 0.00024 0.00003 0.00027 2.09513 A6 2.11843 -0.00012 -0.00025 -0.00012 -0.00037 2.11806 A7 2.12087 -0.00003 -0.00017 -0.00011 -0.00028 2.12059 A8 2.04228 -0.00001 -0.00001 -0.00007 -0.00008 2.04220 A9 2.11992 0.00004 0.00019 0.00018 0.00036 2.12029 A10 2.10552 0.00006 0.00015 0.00004 0.00019 2.10571 A11 2.12377 -0.00001 -0.00011 0.00006 -0.00006 2.12372 A12 2.05388 -0.00005 -0.00004 -0.00009 -0.00013 2.05375 A13 2.10546 0.00007 0.00011 0.00007 0.00018 2.10564 A14 2.05387 -0.00005 -0.00002 -0.00010 -0.00011 2.05376 A15 2.12385 -0.00002 -0.00010 0.00002 -0.00007 2.12378 A16 2.12084 -0.00002 -0.00019 -0.00007 -0.00027 2.12058 A17 2.04221 -0.00002 0.00009 -0.00012 -0.00003 2.04218 A18 2.12002 0.00003 0.00010 0.00019 0.00030 2.12032 A19 2.17481 -0.00048 -0.00067 0.00048 -0.00019 2.17462 A20 2.11979 0.00017 0.00034 -0.00002 0.00033 2.12012 A21 1.94949 0.00030 -0.00008 0.00015 0.00007 1.94956 A22 2.11990 0.00019 0.00006 -0.00019 -0.00013 2.11978 A23 2.17383 -0.00051 -0.00010 0.00026 0.00016 2.17398 A24 1.94888 0.00034 -0.00007 0.00006 -0.00002 1.94886 A25 2.26350 -0.00010 -0.00003 -0.00093 -0.00097 2.26253 A26 2.42807 -0.00004 0.00097 0.00187 0.00283 2.43089 A27 2.43430 -0.00012 0.00064 -0.00109 -0.00045 2.43385 A28 1.45915 0.00027 -0.00060 0.00028 -0.00032 1.45882 A29 1.46079 0.00023 -0.00156 0.00017 -0.00140 1.45940 A30 0.90111 -0.00020 0.00050 0.00051 0.00101 0.90212 A31 1.27041 0.00125 0.00048 0.00038 0.00087 1.27128 A32 1.27897 0.00121 0.00039 -0.00030 0.00009 1.27906 D1 -0.00237 0.00001 -0.00023 0.00049 0.00026 -0.00211 D2 -2.97205 -0.00011 -0.00014 0.00077 0.00062 -2.97142 D3 2.96824 0.00014 -0.00030 -0.00009 -0.00039 2.96785 D4 -0.00144 0.00001 -0.00021 0.00019 -0.00002 -0.00146 D5 -0.01923 0.00003 -0.00002 -0.00083 -0.00085 -0.02007 D6 3.13803 0.00003 -0.00020 -0.00077 -0.00097 3.13707 D7 -2.98740 -0.00014 0.00002 -0.00028 -0.00026 -2.98766 D8 0.16985 -0.00014 -0.00016 -0.00022 -0.00038 0.16948 D9 0.57681 -0.00032 0.00069 0.00056 0.00125 0.57806 D10 -2.88653 -0.00027 -0.00095 0.00305 0.00210 -2.88443 D11 -2.74195 -0.00018 0.00065 -0.00001 0.00064 -2.74131 D12 0.07790 -0.00012 -0.00099 0.00247 0.00149 0.07939 D13 0.02268 -0.00005 0.00029 0.00010 0.00039 0.02307 D14 -3.13453 -0.00004 0.00040 0.00028 0.00068 -3.13385 D15 2.98991 0.00010 0.00025 -0.00016 0.00009 2.98999 D16 -0.16730 0.00012 0.00036 0.00002 0.00038 -0.16693 D17 2.88572 0.00027 0.00035 -0.00034 0.00002 2.88574 D18 -0.58363 0.00038 -0.00013 0.00018 0.00005 -0.58358 D19 -0.07774 0.00013 0.00042 -0.00007 0.00035 -0.07739 D20 2.73610 0.00024 -0.00007 0.00045 0.00038 2.73648 D21 -0.02184 0.00004 -0.00009 -0.00039 -0.00049 -0.02232 D22 3.12360 0.00002 -0.00007 0.00016 0.00008 3.12368 D23 3.13607 0.00003 -0.00021 -0.00058 -0.00078 3.13528 D24 -0.00168 0.00001 -0.00019 -0.00003 -0.00022 -0.00190 D25 -0.00045 0.00000 -0.00017 0.00006 -0.00011 -0.00056 D26 -3.13802 -0.00003 -0.00021 0.00024 0.00002 -3.13800 D27 3.13745 0.00002 -0.00019 -0.00046 -0.00065 3.13680 D28 -0.00012 -0.00001 -0.00023 -0.00029 -0.00052 -0.00064 D29 0.02123 -0.00004 0.00022 0.00056 0.00079 0.02202 D30 -3.13673 -0.00004 0.00041 0.00050 0.00091 -3.13582 D31 -3.12454 -0.00001 0.00027 0.00038 0.00065 -3.12390 D32 0.00068 0.00000 0.00045 0.00032 0.00077 0.00145 D33 -1.47153 -0.00039 -0.00048 -0.00033 -0.00081 -1.47234 D34 1.96463 -0.00044 0.00093 -0.00257 -0.00164 1.96300 D35 1.48018 0.00029 0.00005 -0.00023 -0.00018 1.48000 D36 -1.96136 0.00038 -0.00037 0.00020 -0.00017 -1.96153 D37 0.06563 0.00015 0.00187 -0.00097 0.00090 0.06653 D38 2.65685 0.00040 0.00215 0.00062 0.00278 2.65963 D39 -2.10769 0.00050 0.00060 0.00058 0.00118 -2.10651 D40 -0.05816 -0.00024 -0.00151 -0.00386 -0.00536 -0.06352 D41 -2.66345 -0.00027 0.00074 -0.00014 0.00059 -2.66286 D42 2.10450 -0.00045 0.00031 -0.00034 -0.00003 2.10447 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.006042 0.001800 NO RMS Displacement 0.001415 0.001200 NO Predicted change in Energy=-1.353453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574749 -0.359423 0.956415 2 6 0 -0.111147 -0.309124 0.888658 3 6 0 0.523412 1.004036 0.816145 4 6 0 -0.205653 2.143739 0.837645 5 6 0 -1.653704 2.094025 0.906414 6 6 0 -2.301765 0.907013 0.949667 7 6 0 -2.225800 -1.554451 0.820750 8 6 0 0.605221 -1.457789 0.691348 9 1 0 1.611716 1.025437 0.758768 10 1 0 0.265726 3.125334 0.800285 11 1 0 -2.192530 3.040924 0.917652 12 1 0 -3.389479 0.853610 0.996121 13 16 0 -0.868015 -2.101549 -1.081118 14 8 0 -0.943703 -1.147879 -2.134440 15 8 0 -0.820317 -3.524044 -1.144785 16 1 0 1.650502 -1.430476 0.405130 17 1 0 0.318042 -2.435135 1.067476 18 1 0 -1.837413 -2.509952 1.159572 19 1 0 -3.292167 -1.599698 0.631109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466033 0.000000 3 C 2.506188 1.460244 0.000000 4 C 2.855582 2.455213 1.353115 0.000000 5 C 2.455227 2.855682 2.436403 1.450535 0.000000 6 C 1.460293 2.506296 2.829994 2.436335 1.353090 7 C 1.367612 2.455038 3.755535 4.214011 3.694050 8 C 2.455390 1.368044 2.466343 3.694580 4.214781 9 H 3.480009 2.183158 1.090025 2.135334 3.438989 10 H 3.944016 3.456204 2.136951 1.089552 2.181531 11 H 3.456229 3.944087 3.396403 2.181518 1.089531 12 H 2.183179 3.480081 3.919915 3.438938 2.135320 13 S 2.772367 2.768693 3.896195 4.705619 4.708549 14 O 3.251656 3.245888 3.935622 4.495860 4.501204 15 O 3.872859 3.869564 5.114133 6.035859 6.038596 16 H 3.442865 2.143510 2.714059 4.050604 4.857074 17 H 2.811329 2.176258 3.454452 4.614451 4.942369 18 H 2.176015 2.810166 4.247299 4.941975 4.614590 19 H 2.143275 3.442499 4.623020 4.856186 4.050178 6 7 8 9 10 6 C 0.000000 7 C 2.466008 0.000000 8 C 3.756273 2.835625 0.000000 9 H 3.919923 4.624520 2.680296 0.000000 10 H 3.396362 5.301746 4.596971 2.494590 0.000000 11 H 2.136946 4.596517 5.302551 4.308099 2.462503 12 H 1.090014 2.680236 4.625266 5.009772 4.308086 13 S 3.902714 2.400000 2.393009 4.394575 5.669688 14 O 3.946977 3.246878 3.237328 4.429912 5.323127 15 O 5.120125 3.117371 3.110137 5.498734 7.012632 16 H 4.623937 3.900491 1.084103 2.481546 4.777987 17 H 4.248202 2.703259 1.085886 3.707351 5.567131 18 H 3.454755 1.085646 2.700508 4.955412 6.025673 19 H 2.714033 1.084043 3.900436 5.563784 5.917191 11 12 13 14 15 11 H 0.000000 12 H 2.494632 0.000000 13 S 5.674016 4.405188 0.000000 14 O 5.331127 4.448393 1.422920 0.000000 15 O 7.016796 5.508895 1.424717 2.576975 0.000000 16 H 5.918192 5.564866 3.000367 3.641316 3.590294 17 H 6.025997 4.956475 2.476785 3.674411 2.715821 18 H 5.567483 3.707988 2.475322 3.674844 2.715314 19 H 4.777728 2.482222 3.009999 3.656184 3.600965 16 17 18 19 16 H 0.000000 17 H 1.795409 0.000000 18 H 3.728271 2.158718 0.000000 19 H 4.950725 3.731217 1.795590 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 -0.653357 -0.738729 0.650734 2 6 0 -0.649716 0.727271 0.659941 3 6 0 -1.792803 1.415762 0.066945 4 6 0 -2.838632 0.731856 -0.452127 5 6 0 -2.843032 -0.718653 -0.459699 6 6 0 -1.801078 -1.414179 0.051600 7 6 0 0.473396 -1.428466 1.004362 8 6 0 0.480288 1.407083 1.023936 9 1 0 -1.772646 2.505575 0.074415 10 1 0 -3.700444 1.242701 -0.880429 11 1 0 -3.708170 -1.219759 -0.892718 12 1 0 -1.787658 -2.504105 0.048174 13 16 0 1.809495 0.001635 -0.384756 14 8 0 1.406276 0.017046 -1.749263 15 8 0 3.119277 -0.003383 0.175836 16 1 0 0.593819 2.465817 0.820292 17 1 0 1.193768 1.063019 1.766711 18 1 0 1.192410 -1.095605 1.746555 19 1 0 0.582177 -2.484778 0.786368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9798518 0.7025437 0.6575821 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 337.5813035074 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000890 0.000174 -0.000082 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.374616194421E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0001 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 0.000112057 -0.000052551 -0.000046852 2 6 0.000011472 -0.000117574 -0.000039985 3 6 0.000003923 0.000032127 0.000003545 4 6 0.000046936 -0.000039427 -0.000008442 5 6 -0.000036631 -0.000051813 0.000014988 6 6 -0.000014502 0.000082757 0.000007432 7 6 -0.002394113 0.000951224 0.003428062 8 6 0.002637307 0.001307962 0.003430354 9 1 -0.000021619 -0.000011241 0.000002039 10 1 -0.000007394 0.000025973 0.000003978 11 1 0.000002117 0.000032582 0.000001768 12 1 0.000018977 -0.000013060 -0.000019991 13 16 -0.000241949 -0.002058996 -0.006720143 14 8 -0.000007629 -0.000175626 0.000078531 15 8 -0.000017216 0.000044081 -0.000072930 16 1 0.000006658 0.000026340 -0.000027640 17 1 -0.000026037 0.000029333 -0.000089472 18 1 -0.000057780 -0.000024818 0.000032579 19 1 -0.000014577 0.000012729 0.000022178 ------------------------------------------------------------------- Cartesian Forces: Max 0.006720143 RMS 0.001245302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003287435 RMS 0.000543562 Search for a local minimum. Step number 20 out of a maximum of 106 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 11 12 13 14 15 16 17 18 19 20 DE= -1.43D-06 DEPred=-1.35D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.85D-03 DXNew= 5.0454D+00 2.6560D-02 Trust test= 1.06D+00 RLast= 8.85D-03 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00684 0.00945 0.01322 0.01644 0.01747 Eigenvalues --- 0.01835 0.01981 0.02109 0.02123 0.02174 Eigenvalues --- 0.02211 0.02220 0.02497 0.02722 0.03213 Eigenvalues --- 0.04656 0.05582 0.06863 0.08179 0.11915 Eigenvalues --- 0.15019 0.15574 0.15953 0.16000 0.16018 Eigenvalues --- 0.16079 0.21125 0.21598 0.21999 0.24110 Eigenvalues --- 0.24263 0.32347 0.33654 0.33732 0.33803 Eigenvalues --- 0.34390 0.34704 0.37135 0.37258 0.39683 Eigenvalues --- 0.41824 0.41998 0.44351 0.45771 0.46939 Eigenvalues --- 0.48838 0.51516 0.69069 0.800231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.10778054D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99146 0.13056 -0.18543 0.02672 0.03669 Iteration 1 RMS(Cart)= 0.00055129 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000190 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77040 0.00027 0.00013 -0.00020 -0.00007 2.77033 R2 2.75955 0.00005 0.00008 0.00012 0.00019 2.75975 R3 2.58441 0.00020 0.00004 0.00008 0.00012 2.58453 R4 2.75946 0.00001 0.00008 0.00004 0.00012 2.75958 R5 2.58523 0.00000 0.00001 -0.00026 -0.00025 2.58498 R6 2.55702 -0.00003 -0.00002 -0.00004 -0.00007 2.55695 R7 2.05985 -0.00002 -0.00004 -0.00005 -0.00009 2.05976 R8 2.74111 0.00002 0.00002 0.00004 0.00006 2.74117 R9 2.05896 0.00002 -0.00001 0.00005 0.00003 2.05899 R10 2.55697 -0.00002 -0.00002 -0.00003 -0.00005 2.55692 R11 2.05892 0.00003 -0.00002 0.00007 0.00005 2.05897 R12 2.05983 -0.00002 -0.00003 -0.00004 -0.00007 2.05976 R13 4.53534 0.00316 0.00000 0.00000 0.00000 4.53534 R14 2.05157 0.00006 -0.00018 0.00001 -0.00017 2.05140 R15 2.04854 0.00001 0.00001 0.00003 0.00004 2.04858 R16 4.52213 0.00329 0.00000 0.00000 0.00000 4.52213 R17 2.04866 0.00001 0.00004 0.00006 0.00010 2.04876 R18 2.05203 0.00004 -0.00030 0.00002 -0.00029 2.05174 R19 2.68893 -0.00018 0.00024 -0.00015 0.00008 2.68901 R20 2.69232 -0.00004 -0.00002 -0.00005 -0.00006 2.69226 R21 4.68045 0.00086 -0.00045 -0.00083 -0.00128 4.67917 R22 4.67768 0.00092 0.00011 0.00041 0.00052 4.67820 A1 2.05676 -0.00007 0.00001 -0.00007 -0.00006 2.05671 A2 2.09515 0.00022 0.00009 0.00017 0.00026 2.09541 A3 2.11805 -0.00012 -0.00009 -0.00005 -0.00014 2.11791 A4 2.05667 -0.00002 0.00002 0.00007 0.00009 2.05677 A5 2.09513 0.00018 0.00006 0.00000 0.00006 2.09519 A6 2.11806 -0.00013 -0.00009 -0.00005 -0.00014 2.11792 A7 2.12059 0.00003 -0.00009 0.00001 -0.00008 2.12051 A8 2.04220 -0.00002 -0.00003 -0.00007 -0.00010 2.04210 A9 2.12029 0.00000 0.00011 0.00006 0.00018 2.12046 A10 2.10571 0.00002 0.00007 -0.00004 0.00003 2.10574 A11 2.12372 0.00001 -0.00001 0.00012 0.00011 2.12382 A12 2.05375 -0.00003 -0.00005 -0.00008 -0.00013 2.05362 A13 2.10564 0.00002 0.00006 -0.00001 0.00005 2.10570 A14 2.05376 -0.00003 -0.00005 -0.00009 -0.00014 2.05362 A15 2.12378 0.00001 -0.00001 0.00011 0.00009 2.12387 A16 2.12058 0.00003 -0.00008 0.00003 -0.00005 2.12053 A17 2.04218 -0.00003 0.00000 -0.00010 -0.00010 2.04208 A18 2.12032 0.00000 0.00009 0.00007 0.00015 2.12047 A19 2.17462 -0.00046 -0.00015 0.00031 0.00016 2.17478 A20 2.12012 0.00015 0.00010 -0.00022 -0.00012 2.12000 A21 1.94956 0.00031 -0.00009 -0.00012 -0.00021 1.94935 A22 2.11978 0.00013 0.00003 -0.00020 -0.00017 2.11960 A23 2.17398 -0.00043 0.00004 0.00017 0.00022 2.17420 A24 1.94886 0.00032 0.00005 0.00007 0.00012 1.94898 A25 2.26253 -0.00006 -0.00021 -0.00053 -0.00074 2.26179 A26 2.43089 -0.00010 -0.00004 0.00087 0.00083 2.43173 A27 2.43385 -0.00010 -0.00040 -0.00004 -0.00044 2.43342 A28 1.45882 0.00027 0.00051 -0.00003 0.00048 1.45930 A29 1.45940 0.00024 0.00029 -0.00019 0.00009 1.45949 A30 0.90212 -0.00023 0.00019 0.00027 0.00046 0.90258 A31 1.27128 0.00124 0.00022 0.00037 0.00059 1.27187 A32 1.27906 0.00115 -0.00004 -0.00018 -0.00022 1.27884 D1 -0.00211 0.00001 -0.00002 0.00024 0.00021 -0.00190 D2 -2.97142 -0.00013 0.00002 0.00011 0.00013 -2.97130 D3 2.96785 0.00016 0.00003 0.00055 0.00058 2.96843 D4 -0.00146 0.00002 0.00006 0.00042 0.00049 -0.00097 D5 -0.02007 0.00004 -0.00014 -0.00029 -0.00043 -0.02050 D6 3.13707 0.00004 -0.00022 -0.00031 -0.00053 3.13654 D7 -2.98766 -0.00014 -0.00021 -0.00063 -0.00084 -2.98850 D8 0.16948 -0.00014 -0.00028 -0.00065 -0.00094 0.16854 D9 0.57806 -0.00036 0.00007 -0.00010 -0.00003 0.57803 D10 -2.88443 -0.00031 -0.00052 -0.00024 -0.00075 -2.88518 D11 -2.74131 -0.00019 0.00013 0.00022 0.00035 -2.74096 D12 0.07939 -0.00014 -0.00046 0.00009 -0.00037 0.07902 D13 0.02307 -0.00005 0.00014 -0.00006 0.00008 0.02315 D14 -3.13385 -0.00005 0.00012 -0.00004 0.00008 -3.13377 D15 2.98999 0.00012 0.00012 0.00007 0.00019 2.99019 D16 -0.16693 0.00012 0.00010 0.00009 0.00019 -0.16674 D17 2.88574 0.00027 -0.00034 -0.00001 -0.00035 2.88539 D18 -0.58358 0.00038 0.00017 0.00015 0.00032 -0.58326 D19 -0.07739 0.00012 -0.00031 -0.00016 -0.00047 -0.07786 D20 2.73648 0.00023 0.00020 0.00000 0.00020 2.73668 D21 -0.02232 0.00005 -0.00010 -0.00008 -0.00018 -0.02250 D22 3.12368 0.00001 -0.00008 -0.00003 -0.00011 3.12357 D23 3.13528 0.00005 -0.00008 -0.00010 -0.00018 3.13511 D24 -0.00190 0.00001 -0.00006 -0.00004 -0.00011 -0.00200 D25 -0.00056 0.00000 -0.00007 0.00004 -0.00004 -0.00059 D26 -3.13800 -0.00003 -0.00002 0.00004 0.00002 -3.13798 D27 3.13680 0.00003 -0.00009 -0.00001 -0.00010 3.13669 D28 -0.00064 0.00000 -0.00004 -0.00001 -0.00005 -0.00069 D29 0.02202 -0.00005 0.00020 0.00015 0.00035 0.02237 D30 -3.13582 -0.00005 0.00027 0.00018 0.00045 -3.13537 D31 -3.12390 -0.00001 0.00014 0.00015 0.00029 -3.12361 D32 0.00145 -0.00001 0.00021 0.00018 0.00039 0.00184 D33 -1.47234 -0.00035 0.00003 0.00011 0.00014 -1.47219 D34 1.96300 -0.00038 0.00054 0.00026 0.00080 1.96379 D35 1.48000 0.00033 -0.00021 -0.00019 -0.00040 1.47959 D36 -1.96153 0.00041 0.00024 -0.00009 0.00016 -1.96137 D37 0.06653 0.00013 -0.00026 0.00028 0.00001 0.06654 D38 2.65963 0.00036 0.00021 0.00049 0.00071 2.66034 D39 -2.10651 0.00047 0.00016 0.00025 0.00042 -2.10609 D40 -0.06352 -0.00016 -0.00003 -0.00190 -0.00192 -0.06544 D41 -2.66286 -0.00034 0.00056 -0.00021 0.00035 -2.66251 D42 2.10447 -0.00051 0.00015 -0.00030 -0.00016 2.10431 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002377 0.001800 NO RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-3.169760D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574601 -0.359482 0.956051 2 6 0 -0.111026 -0.309053 0.888578 3 6 0 0.523589 1.004168 0.816431 4 6 0 -0.205529 2.143792 0.838108 5 6 0 -1.653627 2.094008 0.906477 6 6 0 -2.301710 0.907017 0.949132 7 6 0 -2.225832 -1.554522 0.820739 8 6 0 0.605475 -1.457482 0.691304 9 1 0 1.611853 1.025454 0.759190 10 1 0 0.265703 3.125494 0.801131 11 1 0 -2.192366 3.040986 0.917853 12 1 0 -3.389411 0.853452 0.994864 13 16 0 -0.867815 -2.101850 -1.080897 14 8 0 -0.944893 -1.148829 -2.134763 15 8 0 -0.820724 -3.524322 -1.144746 16 1 0 1.650771 -1.429798 0.404971 17 1 0 0.318451 -2.434916 1.066881 18 1 0 -1.837810 -2.509951 1.159891 19 1 0 -3.292321 -1.599567 0.631618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465997 0.000000 3 C 2.506279 1.460305 0.000000 4 C 2.855635 2.455184 1.353080 0.000000 5 C 2.455262 2.855633 2.436417 1.450566 0.000000 6 C 1.460395 2.506310 2.830082 2.436374 1.353063 7 C 1.367674 2.455238 3.755825 4.214196 3.694122 8 C 2.455286 1.367911 2.466188 3.694381 4.214608 9 H 3.479985 2.183109 1.089977 2.135365 3.439021 10 H 3.944080 3.456253 2.136999 1.089571 2.181487 11 H 3.456338 3.944058 3.396369 2.181476 1.089558 12 H 2.183174 3.480017 3.919964 3.438991 2.135354 13 S 2.772103 2.768697 3.896563 4.706026 4.708756 14 O 3.251574 3.246714 3.937179 4.497330 4.501937 15 O 3.872712 3.869888 5.114745 6.036364 6.038781 16 H 3.442716 2.143333 2.713674 4.050185 4.856723 17 H 2.811291 2.176129 3.454288 4.614267 4.942264 18 H 2.176086 2.810577 4.247729 4.942187 4.614605 19 H 2.143275 3.442686 4.623284 4.856301 4.050106 6 7 8 9 10 6 C 0.000000 7 C 2.466052 0.000000 8 C 3.756202 2.835925 0.000000 9 H 3.919960 4.624705 2.679996 0.000000 10 H 3.396344 5.301950 4.596866 2.494804 0.000000 11 H 2.136997 4.596655 5.302401 4.308089 2.462289 12 H 1.089979 2.680032 4.625114 5.009768 4.308081 13 S 3.902609 2.400000 2.393008 4.394850 5.670275 14 O 3.946880 3.246596 3.238142 4.431639 5.324927 15 O 5.120001 3.117303 3.110780 5.499352 7.013331 16 H 4.623735 3.900830 1.084158 2.480977 4.777660 17 H 4.248250 2.703526 1.085734 3.706984 5.567007 18 H 3.454750 1.085556 2.701279 4.955788 6.025920 19 H 2.713869 1.084064 3.900841 5.563985 5.917302 11 12 13 14 15 11 H 0.000000 12 H 2.494825 0.000000 13 S 5.674346 4.404662 0.000000 14 O 5.331904 4.447399 1.422963 0.000000 15 O 7.017050 5.508266 1.424682 2.576532 0.000000 16 H 5.917825 5.564588 3.000455 3.642343 3.591232 17 H 6.025936 4.956490 2.476108 3.674314 2.715847 18 H 5.567512 3.707720 2.475595 3.674874 2.715652 19 H 4.777715 2.481668 3.010519 3.656015 3.601242 16 17 18 19 16 H 0.000000 17 H 1.795402 0.000000 18 H 3.729187 2.159570 0.000000 19 H 4.951197 3.731613 1.795404 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 -0.653156 -0.738146 0.650911 2 6 0 -0.649987 0.727823 0.659242 3 6 0 -1.793380 1.415739 0.066017 4 6 0 -2.839094 0.731223 -0.452391 5 6 0 -2.843028 -0.719321 -0.459233 6 6 0 -1.800737 -1.414299 0.052055 7 6 0 0.473553 -1.427644 1.005387 8 6 0 0.479673 1.408222 1.022707 9 1 0 -1.773353 2.505510 0.072858 10 1 0 -3.701239 1.241454 -0.880801 11 1 0 -3.708204 -1.220801 -0.891812 12 1 0 -1.786685 -2.504182 0.048849 13 16 0 1.809572 0.001863 -0.384422 14 8 0 1.407188 0.014824 -1.749246 15 8 0 3.119391 -0.003133 0.175997 16 1 0 0.592757 2.466860 0.818026 17 1 0 1.193508 1.064994 1.765306 18 1 0 1.192282 -1.094502 1.747597 19 1 0 0.582098 -2.484237 0.788542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9799441 0.7024723 0.6574821 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 337.5757237366 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000399 0.000042 -0.000062 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.374577334065E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0001 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 0.000026963 -0.000051452 -0.000024717 2 6 -0.000042314 0.000002868 -0.000028009 3 6 -0.000033053 -0.000004453 0.000004503 4 6 0.000029338 -0.000007538 -0.000004980 5 6 -0.000026058 -0.000027689 0.000011077 6 6 0.000026909 0.000016266 -0.000001856 7 6 -0.002362764 0.001053949 0.003453120 8 6 0.002736717 0.001247903 0.003354882 9 1 -0.000000787 0.000001916 0.000003415 10 1 -0.000001835 0.000013807 0.000003630 11 1 -0.000001833 0.000017162 -0.000002272 12 1 0.000004732 -0.000003029 -0.000009399 13 16 -0.000304302 -0.002022280 -0.006800896 14 8 0.000007232 -0.000147318 0.000106430 15 8 -0.000000781 -0.000026238 -0.000038749 16 1 0.000001683 0.000011467 -0.000009523 17 1 -0.000030876 -0.000035383 -0.000039470 18 1 -0.000024953 -0.000053123 0.000029096 19 1 -0.000004019 0.000013165 -0.000006283 ------------------------------------------------------------------- Cartesian Forces: Max 0.006800896 RMS 0.001252434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003288804 RMS 0.000544073 Search for a local minimum. Step number 21 out of a maximum of 106 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 11 12 13 14 15 16 17 18 19 20 21 DE= -3.89D-07 DEPred=-3.17D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.87D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00692 0.00946 0.01314 0.01519 0.01693 Eigenvalues --- 0.01832 0.01876 0.02101 0.02127 0.02159 Eigenvalues --- 0.02202 0.02241 0.02634 0.02794 0.03039 Eigenvalues --- 0.04522 0.05571 0.06419 0.08091 0.12159 Eigenvalues --- 0.14919 0.15562 0.15945 0.16000 0.16010 Eigenvalues --- 0.16084 0.20786 0.21709 0.21999 0.24132 Eigenvalues --- 0.24237 0.33363 0.33655 0.33793 0.33805 Eigenvalues --- 0.34434 0.35950 0.36899 0.37260 0.39623 Eigenvalues --- 0.41900 0.42106 0.44886 0.46957 0.47006 Eigenvalues --- 0.51685 0.52166 0.68004 0.751101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-9.99864947D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60644 -0.50135 -0.21976 0.11565 -0.00097 Iteration 1 RMS(Cart)= 0.00054327 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77033 0.00027 -0.00010 -0.00006 -0.00016 2.77017 R2 2.75975 0.00000 0.00010 -0.00001 0.00009 2.75984 R3 2.58453 0.00013 -0.00003 -0.00011 -0.00014 2.58439 R4 2.75958 -0.00001 0.00006 0.00000 0.00006 2.75963 R5 2.58498 0.00015 -0.00010 0.00008 -0.00002 2.58495 R6 2.55695 -0.00001 -0.00005 0.00000 -0.00005 2.55690 R7 2.05976 0.00000 -0.00007 0.00003 -0.00004 2.05972 R8 2.74117 0.00001 0.00005 0.00001 0.00006 2.74123 R9 2.05899 0.00001 0.00004 0.00000 0.00004 2.05903 R10 2.55692 -0.00002 -0.00004 -0.00003 -0.00007 2.55685 R11 2.05897 0.00002 0.00005 0.00001 0.00006 2.05903 R12 2.05976 0.00000 -0.00006 0.00002 -0.00004 2.05972 R13 4.53534 0.00317 0.00000 0.00000 0.00000 4.53534 R14 2.05140 0.00010 -0.00009 0.00010 0.00001 2.05141 R15 2.04858 0.00000 0.00003 0.00002 0.00005 2.04863 R16 4.52213 0.00329 0.00000 0.00000 0.00000 4.52213 R17 2.04876 0.00000 0.00009 -0.00001 0.00008 2.04884 R18 2.05174 0.00010 -0.00015 0.00013 -0.00002 2.05172 R19 2.68901 -0.00018 -0.00008 -0.00011 -0.00019 2.68883 R20 2.69226 0.00003 -0.00004 0.00013 0.00009 2.69235 R21 4.67917 0.00088 -0.00070 -0.00071 -0.00141 4.67775 R22 4.67820 0.00089 0.00064 -0.00004 0.00060 4.67880 A1 2.05671 -0.00006 -0.00003 -0.00002 -0.00005 2.05666 A2 2.09541 0.00020 0.00009 0.00007 0.00016 2.09557 A3 2.11791 -0.00012 -0.00004 -0.00004 -0.00009 2.11782 A4 2.05677 -0.00004 0.00007 -0.00002 0.00005 2.05682 A5 2.09519 0.00017 -0.00004 0.00001 -0.00003 2.09516 A6 2.11792 -0.00011 -0.00001 0.00004 0.00002 2.11795 A7 2.12051 0.00003 -0.00005 0.00005 0.00001 2.12052 A8 2.04210 -0.00001 -0.00009 0.00003 -0.00005 2.04205 A9 2.12046 -0.00002 0.00013 -0.00009 0.00005 2.12051 A10 2.10574 0.00001 0.00000 -0.00004 -0.00004 2.10569 A11 2.12382 0.00000 0.00012 0.00001 0.00013 2.12395 A12 2.05362 -0.00001 -0.00012 0.00004 -0.00009 2.05353 A13 2.10570 0.00002 0.00003 -0.00003 0.00000 2.10569 A14 2.05362 -0.00001 -0.00013 0.00004 -0.00010 2.05352 A15 2.12387 0.00000 0.00011 -0.00001 0.00010 2.12396 A16 2.12053 0.00004 -0.00003 0.00006 0.00003 2.12056 A17 2.04208 -0.00002 -0.00010 0.00001 -0.00009 2.04199 A18 2.12047 -0.00002 0.00013 -0.00007 0.00006 2.12053 A19 2.17478 -0.00043 0.00020 0.00024 0.00044 2.17522 A20 2.12000 0.00014 -0.00007 -0.00019 -0.00025 2.11975 A21 1.94935 0.00030 -0.00012 -0.00004 -0.00017 1.94919 A22 2.11960 0.00015 -0.00015 -0.00001 -0.00016 2.11944 A23 2.17420 -0.00045 0.00014 0.00008 0.00022 2.17442 A24 1.94898 0.00031 0.00005 0.00003 0.00008 1.94906 A25 2.26179 -0.00002 -0.00052 -0.00010 -0.00062 2.26117 A26 2.43173 -0.00011 -0.00001 0.00064 0.00063 2.43235 A27 2.43342 -0.00011 -0.00022 -0.00007 -0.00029 2.43313 A28 1.45930 0.00023 0.00085 -0.00056 0.00030 1.45960 A29 1.45949 0.00022 0.00026 -0.00004 0.00021 1.45970 A30 0.90258 -0.00025 0.00015 0.00015 0.00030 0.90288 A31 1.27187 0.00122 0.00032 0.00031 0.00063 1.27250 A32 1.27884 0.00116 -0.00028 0.00001 -0.00027 1.27857 D1 -0.00190 0.00001 0.00036 0.00025 0.00061 -0.00129 D2 -2.97130 -0.00013 0.00026 0.00005 0.00032 -2.97098 D3 2.96843 0.00015 0.00049 0.00029 0.00078 2.96921 D4 -0.00097 0.00002 0.00040 0.00009 0.00049 -0.00049 D5 -0.02050 0.00004 -0.00045 -0.00022 -0.00067 -0.02118 D6 3.13654 0.00005 -0.00050 -0.00017 -0.00067 3.13587 D7 -2.98850 -0.00014 -0.00060 -0.00027 -0.00087 -2.98938 D8 0.16854 -0.00013 -0.00065 -0.00022 -0.00087 0.16767 D9 0.57803 -0.00035 0.00005 -0.00011 -0.00005 0.57797 D10 -2.88518 -0.00029 0.00008 -0.00008 0.00000 -2.88518 D11 -2.74096 -0.00020 0.00019 -0.00007 0.00013 -2.74083 D12 0.07902 -0.00014 0.00022 -0.00003 0.00019 0.07920 D13 0.02315 -0.00006 -0.00007 -0.00014 -0.00020 0.02295 D14 -3.13377 -0.00005 -0.00002 -0.00023 -0.00026 -3.13403 D15 2.99019 0.00011 0.00002 0.00007 0.00009 2.99027 D16 -0.16674 0.00011 0.00007 -0.00003 0.00004 -0.16670 D17 2.88539 0.00028 -0.00004 -0.00001 -0.00006 2.88533 D18 -0.58326 0.00038 0.00014 0.00040 0.00054 -0.58272 D19 -0.07786 0.00013 -0.00015 -0.00021 -0.00036 -0.07822 D20 2.73668 0.00023 0.00004 0.00020 0.00023 2.73691 D21 -0.02250 0.00005 -0.00015 -0.00003 -0.00018 -0.02268 D22 3.12357 0.00002 -0.00003 -0.00009 -0.00013 3.12344 D23 3.13511 0.00005 -0.00020 0.00007 -0.00012 3.13498 D24 -0.00200 0.00001 -0.00008 0.00001 -0.00007 -0.00208 D25 -0.00059 0.00000 0.00007 0.00007 0.00013 -0.00046 D26 -3.13798 -0.00003 0.00012 0.00008 0.00020 -3.13778 D27 3.13669 0.00004 -0.00004 0.00013 0.00009 3.13678 D28 -0.00069 0.00000 0.00001 0.00014 0.00015 -0.00054 D29 0.02237 -0.00005 0.00024 0.00006 0.00031 0.02267 D30 -3.13537 -0.00005 0.00029 0.00001 0.00030 -3.13507 D31 -3.12361 -0.00001 0.00019 0.00005 0.00024 -3.12337 D32 0.00184 -0.00002 0.00024 -0.00001 0.00023 0.00208 D33 -1.47219 -0.00037 -0.00005 0.00010 0.00005 -1.47214 D34 1.96379 -0.00042 -0.00007 0.00010 0.00003 1.96382 D35 1.47959 0.00032 -0.00017 -0.00030 -0.00048 1.47912 D36 -1.96137 0.00040 -0.00004 0.00007 0.00003 -1.96135 D37 0.06654 0.00012 0.00006 0.00007 0.00012 0.06666 D38 2.66034 0.00036 0.00060 -0.00022 0.00038 2.66072 D39 -2.10609 0.00048 0.00025 0.00015 0.00040 -2.10570 D40 -0.06544 -0.00013 -0.00023 -0.00130 -0.00153 -0.06697 D41 -2.66251 -0.00036 0.00079 -0.00085 -0.00006 -2.66257 D42 2.10431 -0.00050 -0.00008 -0.00017 -0.00025 2.10407 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002348 0.001800 NO RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-1.457306D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574390 -0.359498 0.955846 2 6 0 -0.110905 -0.308943 0.888427 3 6 0 0.523693 1.004346 0.816758 4 6 0 -0.205444 2.143923 0.838585 5 6 0 -1.653595 2.094018 0.906424 6 6 0 -2.301588 0.907003 0.948572 7 6 0 -2.225647 -1.554497 0.821039 8 6 0 0.605663 -1.457308 0.691105 9 1 0 1.611954 1.025626 0.759802 10 1 0 0.265656 3.125729 0.802089 11 1 0 -2.192333 3.041034 0.917757 12 1 0 -3.389288 0.853278 0.993621 13 16 0 -0.867900 -2.102140 -1.080700 14 8 0 -0.946049 -1.149668 -2.134852 15 8 0 -0.821054 -3.524654 -1.144823 16 1 0 1.650986 -1.429372 0.404744 17 1 0 0.318640 -2.434952 1.066103 18 1 0 -1.838055 -2.510030 1.160411 19 1 0 -3.292169 -1.599296 0.631904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465909 0.000000 3 C 2.506266 1.460335 0.000000 4 C 2.855675 2.455193 1.353054 0.000000 5 C 2.455291 2.855597 2.436392 1.450597 0.000000 6 C 1.460443 2.506239 2.830029 2.436367 1.353024 7 C 1.367600 2.455215 3.755871 4.214242 3.694075 8 C 2.455180 1.367899 2.466221 3.694389 4.214560 9 H 3.479913 2.183085 1.089958 2.135353 3.439007 10 H 3.944137 3.456331 2.137070 1.089592 2.181476 11 H 3.456431 3.944051 3.396336 2.181467 1.089590 12 H 2.183141 3.479888 3.919889 3.438992 2.135339 13 S 2.771904 2.768765 3.897067 4.706544 4.708897 14 O 3.251399 3.247230 3.938518 4.498619 4.502386 15 O 3.872795 3.870299 5.115465 6.037023 6.039056 16 H 3.442586 2.143262 2.713582 4.050061 4.856564 17 H 2.811269 2.176234 3.454416 4.614383 4.942345 18 H 2.176271 2.811016 4.248152 4.942497 4.614736 19 H 2.143082 3.442566 4.623194 4.856159 4.049796 6 7 8 9 10 6 C 0.000000 7 C 2.465972 0.000000 8 C 3.756110 2.835955 0.000000 9 H 3.919887 4.624712 2.679982 0.000000 10 H 3.396313 5.302025 4.596972 2.494943 0.000000 11 H 2.137047 4.596669 5.302379 4.308064 2.462166 12 H 1.089958 2.679781 4.624928 5.009671 4.308055 13 S 3.902352 2.400000 2.393008 4.395457 5.671019 14 O 3.946503 3.246313 3.238593 4.433318 5.326620 15 O 5.119948 3.117533 3.111281 5.500197 7.014200 16 H 4.623553 3.900928 1.084198 2.480848 4.777653 17 H 4.248302 2.703452 1.085722 3.707031 5.567197 18 H 3.454831 1.085561 2.701894 4.956200 6.026258 19 H 2.713497 1.084089 3.900866 5.563901 5.917174 11 12 13 14 15 11 H 0.000000 12 H 2.494941 0.000000 13 S 5.674521 4.403942 0.000000 14 O 5.332319 4.446185 1.422865 0.000000 15 O 7.017328 5.507727 1.424729 2.576109 0.000000 16 H 5.917669 5.564318 3.000658 3.643127 3.591983 17 H 6.026061 4.956455 2.475359 3.673895 2.715611 18 H 5.567648 3.707558 2.475915 3.674917 2.716220 19 H 4.777448 2.481006 3.010473 3.655323 3.601413 16 17 18 19 16 H 0.000000 17 H 1.795476 0.000000 18 H 3.729915 2.160061 0.000000 19 H 4.951289 3.731594 1.795328 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 -0.653024 -0.737464 0.651241 2 6 0 -0.650233 0.728425 0.658454 3 6 0 -1.794002 1.415669 0.065102 4 6 0 -2.839624 0.730562 -0.452644 5 6 0 -2.842981 -0.720018 -0.458820 6 6 0 -1.800340 -1.414325 0.052561 7 6 0 0.473538 -1.426558 1.006680 8 6 0 0.479278 1.409353 1.021348 9 1 0 -1.774270 2.505430 0.071380 10 1 0 -3.702153 1.240179 -0.881065 11 1 0 -3.708089 -1.221959 -0.891082 12 1 0 -1.785669 -2.504181 0.049632 13 16 0 1.809659 0.001839 -0.384170 14 8 0 1.407890 0.012630 -1.749091 15 8 0 3.119628 -0.002752 0.176020 16 1 0 0.591977 2.467893 0.815737 17 1 0 1.193604 1.066824 1.763780 18 1 0 1.192199 -1.093185 1.748861 19 1 0 0.582041 -2.483322 0.790512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9801838 0.7023941 0.6573901 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 337.5725288864 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000427 0.000031 -0.000057 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.374558058593E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0001 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 0.000013564 0.000022841 -0.000000823 2 6 0.000008556 0.000004906 -0.000004402 3 6 -0.000026026 -0.000029659 0.000001858 4 6 0.000004634 0.000014024 -0.000002804 5 6 -0.000002125 0.000014055 0.000004363 6 6 0.000018574 -0.000019628 0.000000701 7 6 -0.002425208 0.000987359 0.003420860 8 6 0.002764142 0.001251548 0.003316048 9 1 0.000009040 0.000005534 0.000002653 10 1 0.000001513 -0.000002217 0.000002620 11 1 -0.000001722 -0.000000945 -0.000004427 12 1 -0.000007745 0.000003787 -0.000002089 13 16 -0.000331694 -0.002141254 -0.006782407 14 8 0.000008774 -0.000038265 0.000034562 15 8 0.000006337 -0.000015469 -0.000002324 16 1 -0.000009571 0.000000901 0.000002724 17 1 -0.000018356 -0.000027830 -0.000007975 18 1 -0.000003914 -0.000029612 0.000024594 19 1 -0.000008773 -0.000000076 -0.000003732 ------------------------------------------------------------------- Cartesian Forces: Max 0.006782407 RMS 0.001252839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003304809 RMS 0.000545606 Search for a local minimum. Step number 22 out of a maximum of 106 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 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.93D-07 DEPred=-1.46D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 3.51D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00718 0.00935 0.01327 0.01366 0.01701 Eigenvalues --- 0.01821 0.01872 0.02095 0.02126 0.02150 Eigenvalues --- 0.02200 0.02237 0.02653 0.02811 0.03071 Eigenvalues --- 0.04379 0.05545 0.06247 0.08413 0.12084 Eigenvalues --- 0.15313 0.15566 0.15999 0.16001 0.16045 Eigenvalues --- 0.16144 0.20439 0.21706 0.21998 0.22970 Eigenvalues --- 0.24200 0.33206 0.33649 0.33696 0.33805 Eigenvalues --- 0.34325 0.34451 0.36887 0.37356 0.39455 Eigenvalues --- 0.41916 0.43213 0.44534 0.46870 0.47176 Eigenvalues --- 0.50949 0.53540 0.65249 0.702791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-9.21423156D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28914 -0.31470 -0.02592 0.04396 0.00752 Iteration 1 RMS(Cart)= 0.00023615 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77017 0.00033 -0.00006 -0.00001 -0.00007 2.77009 R2 2.75984 -0.00001 0.00001 -0.00001 0.00000 2.75983 R3 2.58439 0.00020 -0.00002 0.00006 0.00004 2.58443 R4 2.75963 -0.00002 -0.00001 -0.00003 -0.00004 2.75959 R5 2.58495 0.00015 -0.00003 -0.00002 -0.00005 2.58491 R6 2.55690 0.00001 -0.00001 0.00002 0.00001 2.55691 R7 2.05972 0.00001 0.00000 0.00002 0.00002 2.05975 R8 2.74123 0.00000 0.00001 0.00000 0.00001 2.74124 R9 2.05903 0.00000 0.00001 -0.00001 0.00000 2.05903 R10 2.55685 0.00001 -0.00002 0.00003 0.00002 2.55686 R11 2.05903 0.00000 0.00002 -0.00001 0.00001 2.05904 R12 2.05972 0.00001 0.00000 0.00002 0.00002 2.05974 R13 4.53534 0.00318 0.00000 0.00000 0.00000 4.53534 R14 2.05141 0.00009 0.00005 0.00001 0.00006 2.05147 R15 2.04863 0.00001 0.00002 0.00002 0.00004 2.04867 R16 4.52213 0.00330 0.00000 0.00000 0.00000 4.52213 R17 2.04884 -0.00001 0.00001 -0.00002 -0.00002 2.04882 R18 2.05172 0.00009 0.00004 0.00004 0.00009 2.05181 R19 2.68883 -0.00005 -0.00011 -0.00001 -0.00012 2.68871 R20 2.69235 0.00002 0.00003 0.00001 0.00003 2.69238 R21 4.67775 0.00090 -0.00026 -0.00021 -0.00047 4.67728 R22 4.67880 0.00088 0.00019 0.00027 0.00046 4.67926 A1 2.05666 -0.00005 -0.00002 0.00000 -0.00002 2.05663 A2 2.09557 0.00019 0.00002 -0.00002 0.00001 2.09558 A3 2.11782 -0.00012 0.00001 0.00001 0.00002 2.11784 A4 2.05682 -0.00004 0.00001 0.00001 0.00002 2.05683 A5 2.09516 0.00018 -0.00003 -0.00002 -0.00005 2.09511 A6 2.11795 -0.00011 0.00004 0.00000 0.00004 2.11799 A7 2.12052 0.00003 0.00002 0.00002 0.00004 2.12056 A8 2.04205 -0.00001 -0.00001 0.00002 0.00001 2.04206 A9 2.12051 -0.00002 -0.00001 -0.00004 -0.00005 2.12046 A10 2.10569 0.00002 -0.00002 -0.00001 -0.00004 2.10566 A11 2.12395 -0.00001 0.00004 -0.00002 0.00002 2.12397 A12 2.05353 -0.00001 -0.00002 0.00003 0.00002 2.05355 A13 2.10569 0.00002 -0.00001 -0.00001 -0.00003 2.10567 A14 2.05352 -0.00001 -0.00002 0.00003 0.00001 2.05353 A15 2.12396 -0.00001 0.00003 -0.00002 0.00002 2.12398 A16 2.12056 0.00003 0.00003 0.00001 0.00003 2.12060 A17 2.04199 -0.00001 -0.00002 0.00003 0.00000 2.04199 A18 2.12053 -0.00002 0.00000 -0.00004 -0.00004 2.12049 A19 2.17522 -0.00046 0.00014 -0.00002 0.00012 2.17534 A20 2.11975 0.00016 -0.00009 0.00001 -0.00008 2.11967 A21 1.94919 0.00030 -0.00005 0.00000 -0.00005 1.94914 A22 2.11944 0.00016 -0.00004 0.00000 -0.00003 2.11941 A23 2.17442 -0.00046 0.00005 -0.00002 0.00003 2.17446 A24 1.94906 0.00030 0.00002 0.00001 0.00003 1.94909 A25 2.26117 0.00003 -0.00011 -0.00004 -0.00015 2.26102 A26 2.43235 -0.00013 -0.00004 0.00008 0.00004 2.43239 A27 2.43313 -0.00011 -0.00004 0.00026 0.00022 2.43335 A28 1.45960 0.00019 0.00013 -0.00016 -0.00003 1.45957 A29 1.45970 0.00020 0.00015 -0.00018 -0.00002 1.45968 A30 0.90288 -0.00023 0.00001 -0.00001 0.00000 0.90289 A31 1.27250 0.00122 0.00011 0.00009 0.00020 1.27270 A32 1.27857 0.00117 -0.00009 -0.00012 -0.00021 1.27836 D1 -0.00129 0.00001 0.00017 0.00016 0.00033 -0.00097 D2 -2.97098 -0.00013 0.00006 0.00024 0.00031 -2.97068 D3 2.96921 0.00015 0.00024 0.00009 0.00033 2.96954 D4 -0.00049 0.00001 0.00014 0.00018 0.00031 -0.00017 D5 -0.02118 0.00005 -0.00015 -0.00011 -0.00025 -0.02143 D6 3.13587 0.00005 -0.00014 -0.00015 -0.00028 3.13558 D7 -2.98938 -0.00013 -0.00022 -0.00004 -0.00026 -2.98963 D8 0.16767 -0.00013 -0.00021 -0.00008 -0.00029 0.16738 D9 0.57797 -0.00035 -0.00008 0.00016 0.00008 0.57805 D10 -2.88518 -0.00029 -0.00007 0.00013 0.00006 -2.88512 D11 -2.74083 -0.00020 -0.00001 0.00009 0.00008 -2.74075 D12 0.07920 -0.00014 0.00000 0.00006 0.00006 0.07927 D13 0.02295 -0.00005 -0.00009 -0.00009 -0.00018 0.02276 D14 -3.13403 -0.00005 -0.00012 -0.00007 -0.00019 -3.13422 D15 2.99027 0.00011 0.00001 -0.00018 -0.00017 2.99010 D16 -0.16670 0.00011 -0.00002 -0.00016 -0.00018 -0.16688 D17 2.88533 0.00028 0.00000 -0.00008 -0.00008 2.88525 D18 -0.58272 0.00037 0.00014 -0.00013 0.00001 -0.58271 D19 -0.07822 0.00014 -0.00010 0.00001 -0.00010 -0.07832 D20 2.73691 0.00022 0.00003 -0.00004 0.00000 2.73691 D21 -0.02268 0.00005 -0.00002 -0.00003 -0.00005 -0.02273 D22 3.12344 0.00002 -0.00004 0.00001 -0.00003 3.12341 D23 3.13498 0.00005 0.00001 -0.00005 -0.00004 3.13494 D24 -0.00208 0.00001 -0.00001 -0.00001 -0.00002 -0.00210 D25 -0.00046 0.00000 0.00005 0.00009 0.00014 -0.00032 D26 -3.13778 -0.00003 0.00006 0.00014 0.00020 -3.13758 D27 3.13678 0.00004 0.00007 0.00005 0.00012 3.13690 D28 -0.00054 0.00000 0.00008 0.00010 0.00018 -0.00036 D29 0.02267 -0.00005 0.00004 -0.00002 0.00002 0.02269 D30 -3.13507 -0.00005 0.00002 0.00003 0.00005 -3.13502 D31 -3.12337 -0.00002 0.00003 -0.00007 -0.00004 -3.12341 D32 0.00208 -0.00002 0.00001 -0.00002 -0.00001 0.00207 D33 -1.47214 -0.00037 0.00005 -0.00018 -0.00013 -1.47227 D34 1.96382 -0.00041 0.00005 -0.00015 -0.00011 1.96371 D35 1.47912 0.00033 -0.00011 0.00010 -0.00001 1.47910 D36 -1.96135 0.00040 0.00000 0.00006 0.00006 -1.96129 D37 0.06666 0.00011 -0.00001 0.00047 0.00046 0.06712 D38 2.66072 0.00035 -0.00006 0.00019 0.00013 2.66085 D39 -2.10570 0.00047 0.00003 0.00009 0.00012 -2.10558 D40 -0.06697 -0.00010 -0.00002 -0.00003 -0.00005 -0.06702 D41 -2.66257 -0.00037 -0.00002 -0.00002 -0.00004 -2.66261 D42 2.10407 -0.00048 -0.00007 0.00004 -0.00002 2.10404 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000818 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.644827D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4659 -DE/DX = 0.0003 ! ! R2 R(1,6) 1.4604 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3676 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3679 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3531 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4506 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.353 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 2.4 -DE/DX = 0.0032 ! ! R14 R(7,18) 1.0856 -DE/DX = 0.0001 ! ! R15 R(7,19) 1.0841 -DE/DX = 0.0 ! ! R16 R(8,13) 2.393 -DE/DX = 0.0033 ! ! R17 R(8,16) 1.0842 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0857 -DE/DX = 0.0001 ! ! R19 R(13,14) 1.4229 -DE/DX = -0.0001 ! ! R20 R(13,15) 1.4247 -DE/DX = 0.0 ! ! R21 R(13,17) 2.4754 -DE/DX = 0.0009 ! ! R22 R(13,18) 2.4759 -DE/DX = 0.0009 ! ! A1 A(2,1,6) 117.8378 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 120.0673 -DE/DX = 0.0002 ! ! A3 A(6,1,7) 121.3423 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 117.8469 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0437 -DE/DX = 0.0002 ! ! A6 A(3,2,8) 121.3495 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 121.4969 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.0008 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4963 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6473 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6936 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.6586 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6474 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.6579 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6942 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4992 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.9972 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4975 -DE/DX = 0.0 ! ! A19 A(1,7,18) 124.631 -DE/DX = -0.0005 ! ! A20 A(1,7,19) 121.4526 -DE/DX = 0.0002 ! ! A21 A(18,7,19) 111.6801 -DE/DX = 0.0003 ! ! A22 A(2,8,16) 121.4351 -DE/DX = 0.0002 ! ! A23 A(2,8,17) 124.5854 -DE/DX = -0.0005 ! ! A24 A(16,8,17) 111.673 -DE/DX = 0.0003 ! ! A25 A(14,13,15) 129.5555 -DE/DX = 0.0 ! ! A26 A(14,13,17) 139.3637 -DE/DX = -0.0001 ! ! A27 A(14,13,18) 139.4082 -DE/DX = -0.0001 ! ! A28 A(15,13,17) 83.6288 -DE/DX = 0.0002 ! ! A29 A(15,13,18) 83.6348 -DE/DX = 0.0002 ! ! A30 A(17,13,18) 51.7315 -DE/DX = -0.0002 ! ! A31 A(8,17,13) 72.9088 -DE/DX = 0.0012 ! ! A32 A(7,18,13) 73.2568 -DE/DX = 0.0012 ! ! D1 D(6,1,2,3) -0.074 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.2248 -DE/DX = -0.0001 ! ! D3 D(7,1,2,3) 170.123 -DE/DX = 0.0001 ! ! D4 D(7,1,2,8) -0.0279 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.2134 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.672 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.2786 -DE/DX = -0.0001 ! ! D8 D(7,1,6,12) 9.6068 -DE/DX = -0.0001 ! ! D9 D(2,1,7,18) 33.1154 -DE/DX = -0.0003 ! ! D10 D(2,1,7,19) -165.3086 -DE/DX = -0.0003 ! ! D11 D(6,1,7,18) -157.0379 -DE/DX = -0.0002 ! ! D12 D(6,1,7,19) 4.538 -DE/DX = -0.0001 ! ! D13 D(1,2,3,4) 1.3148 -DE/DX = -0.0001 ! ! D14 D(1,2,3,9) -179.5665 -DE/DX = -0.0001 ! ! D15 D(8,2,3,4) 171.3301 -DE/DX = 0.0001 ! ! D16 D(8,2,3,9) -9.5512 -DE/DX = 0.0001 ! ! D17 D(1,2,8,16) 165.3175 -DE/DX = 0.0003 ! ! D18 D(1,2,8,17) -33.3875 -DE/DX = 0.0004 ! ! D19 D(3,2,8,16) -4.4816 -DE/DX = 0.0001 ! ! D20 D(3,2,8,17) 156.8134 -DE/DX = 0.0002 ! ! D21 D(2,3,4,5) -1.2995 -DE/DX = 0.0001 ! ! D22 D(2,3,4,10) 178.9602 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 179.6214 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.119 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -179.7816 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 179.7242 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) -0.0311 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 1.299 -DE/DX = -0.0001 ! ! D30 D(4,5,6,12) -179.6263 -DE/DX = -0.0001 ! ! D31 D(11,5,6,1) -178.9558 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 0.119 -DE/DX = 0.0 ! ! D33 D(1,7,18,13) -84.3476 -DE/DX = -0.0004 ! ! D34 D(19,7,18,13) 112.5184 -DE/DX = -0.0004 ! ! D35 D(2,8,17,13) 84.7472 -DE/DX = 0.0003 ! ! D36 D(16,8,17,13) -112.3769 -DE/DX = 0.0004 ! ! D37 D(14,13,17,8) 3.8194 -DE/DX = 0.0001 ! ! D38 D(15,13,17,8) 152.4481 -DE/DX = 0.0004 ! ! D39 D(18,13,17,8) -120.6475 -DE/DX = 0.0005 ! ! D40 D(14,13,18,7) -3.8371 -DE/DX = -0.0001 ! ! D41 D(15,13,18,7) -152.5539 -DE/DX = -0.0004 ! ! D42 D(17,13,18,7) 120.5541 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574390 -0.359498 0.955846 2 6 0 -0.110905 -0.308943 0.888427 3 6 0 0.523693 1.004346 0.816758 4 6 0 -0.205444 2.143923 0.838585 5 6 0 -1.653595 2.094018 0.906424 6 6 0 -2.301588 0.907003 0.948572 7 6 0 -2.225647 -1.554497 0.821039 8 6 0 0.605663 -1.457308 0.691105 9 1 0 1.611954 1.025626 0.759802 10 1 0 0.265656 3.125729 0.802089 11 1 0 -2.192333 3.041034 0.917757 12 1 0 -3.389288 0.853278 0.993621 13 16 0 -0.867900 -2.102140 -1.080700 14 8 0 -0.946049 -1.149668 -2.134852 15 8 0 -0.821054 -3.524654 -1.144823 16 1 0 1.650986 -1.429372 0.404744 17 1 0 0.318640 -2.434952 1.066103 18 1 0 -1.838055 -2.510030 1.160411 19 1 0 -3.292169 -1.599296 0.631904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465909 0.000000 3 C 2.506266 1.460335 0.000000 4 C 2.855675 2.455193 1.353054 0.000000 5 C 2.455291 2.855597 2.436392 1.450597 0.000000 6 C 1.460443 2.506239 2.830029 2.436367 1.353024 7 C 1.367600 2.455215 3.755871 4.214242 3.694075 8 C 2.455180 1.367899 2.466221 3.694389 4.214560 9 H 3.479913 2.183085 1.089958 2.135353 3.439007 10 H 3.944137 3.456331 2.137070 1.089592 2.181476 11 H 3.456431 3.944051 3.396336 2.181467 1.089590 12 H 2.183141 3.479888 3.919889 3.438992 2.135339 13 S 2.771904 2.768765 3.897067 4.706544 4.708897 14 O 3.251399 3.247230 3.938518 4.498619 4.502386 15 O 3.872795 3.870299 5.115465 6.037023 6.039056 16 H 3.442586 2.143262 2.713582 4.050061 4.856564 17 H 2.811269 2.176234 3.454416 4.614383 4.942345 18 H 2.176271 2.811016 4.248152 4.942497 4.614736 19 H 2.143082 3.442566 4.623194 4.856159 4.049796 6 7 8 9 10 6 C 0.000000 7 C 2.465972 0.000000 8 C 3.756110 2.835955 0.000000 9 H 3.919887 4.624712 2.679982 0.000000 10 H 3.396313 5.302025 4.596972 2.494943 0.000000 11 H 2.137047 4.596669 5.302379 4.308064 2.462166 12 H 1.089958 2.679781 4.624928 5.009671 4.308055 13 S 3.902352 2.400000 2.393008 4.395457 5.671019 14 O 3.946503 3.246313 3.238593 4.433318 5.326620 15 O 5.119948 3.117533 3.111281 5.500197 7.014200 16 H 4.623553 3.900928 1.084198 2.480848 4.777653 17 H 4.248302 2.703452 1.085722 3.707031 5.567197 18 H 3.454831 1.085561 2.701894 4.956200 6.026258 19 H 2.713497 1.084089 3.900866 5.563901 5.917174 11 12 13 14 15 11 H 0.000000 12 H 2.494941 0.000000 13 S 5.674521 4.403942 0.000000 14 O 5.332319 4.446185 1.422865 0.000000 15 O 7.017328 5.507727 1.424729 2.576109 0.000000 16 H 5.917669 5.564318 3.000658 3.643127 3.591983 17 H 6.026061 4.956455 2.475359 3.673895 2.715611 18 H 5.567648 3.707558 2.475915 3.674917 2.716220 19 H 4.777448 2.481006 3.010473 3.655323 3.601413 16 17 18 19 16 H 0.000000 17 H 1.795476 0.000000 18 H 3.729915 2.160061 0.000000 19 H 4.951289 3.731594 1.795328 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 -0.653024 -0.737464 0.651241 2 6 0 -0.650233 0.728425 0.658454 3 6 0 -1.794002 1.415669 0.065102 4 6 0 -2.839624 0.730562 -0.452644 5 6 0 -2.842981 -0.720018 -0.458820 6 6 0 -1.800340 -1.414325 0.052561 7 6 0 0.473538 -1.426558 1.006680 8 6 0 0.479278 1.409353 1.021348 9 1 0 -1.774270 2.505430 0.071380 10 1 0 -3.702153 1.240179 -0.881065 11 1 0 -3.708089 -1.221959 -0.891082 12 1 0 -1.785669 -2.504181 0.049632 13 16 0 1.809659 0.001839 -0.384170 14 8 0 1.407890 0.012630 -1.749091 15 8 0 3.119628 -0.002752 0.176020 16 1 0 0.591977 2.467893 0.815737 17 1 0 1.193604 1.066824 1.763780 18 1 0 1.192199 -1.093185 1.748861 19 1 0 0.582041 -2.483322 0.790512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9801838 0.7023941 0.6573901 ********************************************************************** 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 -- -1.17808 -1.10900 -1.09270 -1.03208 -0.99860 Alpha occ. eigenvalues -- -0.91152 -0.85787 -0.78185 -0.73644 -0.73071 Alpha occ. eigenvalues -- -0.64124 -0.62054 -0.60236 -0.55304 -0.55239 Alpha occ. eigenvalues -- -0.54173 -0.53765 -0.53238 -0.52089 -0.51090 Alpha occ. eigenvalues -- -0.48236 -0.46652 -0.44286 -0.43374 -0.43056 Alpha occ. eigenvalues -- -0.41488 -0.40110 -0.33019 -0.32958 Alpha virt. eigenvalues -- -0.05299 -0.01513 0.01740 0.02751 0.04380 Alpha virt. eigenvalues -- 0.08169 0.10342 0.12943 0.13328 0.14659 Alpha virt. eigenvalues -- 0.15863 0.17081 0.17705 0.18389 0.19699 Alpha virt. eigenvalues -- 0.19765 0.20248 0.20415 0.20832 0.21373 Alpha virt. eigenvalues -- 0.21491 0.21499 0.22084 0.29251 0.29695 Alpha virt. eigenvalues -- 0.30384 0.30683 0.34087 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17808 -1.10900 -1.09270 -1.03208 -0.99860 1 1 C 1S 0.05959 0.41258 -0.05962 -0.25020 -0.30287 2 1PX 0.02486 -0.02785 0.00175 -0.18482 -0.00133 3 1PY 0.00968 0.05847 -0.00531 -0.02445 0.20440 4 1PZ -0.00321 -0.03200 -0.00476 -0.06808 0.01846 5 2 C 1S 0.05986 0.41264 -0.05939 -0.25049 0.30233 6 1PX 0.02501 -0.02804 0.00182 -0.18478 0.00197 7 1PY -0.00957 -0.05802 0.00550 0.02565 0.20459 8 1PZ -0.00335 -0.03264 -0.00475 -0.06790 -0.01663 9 3 C 1S 0.01794 0.32694 -0.04675 0.17560 0.37999 10 1PX 0.00948 0.01659 -0.00030 -0.15206 0.03743 11 1PY -0.00702 -0.11580 0.01576 -0.06360 -0.00349 12 1PZ 0.00275 0.00745 -0.00186 -0.07142 0.01790 13 4 C 1S 0.00845 0.29654 -0.04487 0.38830 0.17196 14 1PX 0.00562 0.09834 -0.01341 0.03800 0.07590 15 1PY -0.00159 -0.04454 0.00675 -0.06398 0.11854 16 1PZ 0.00230 0.04856 -0.00716 0.02016 0.03779 17 5 C 1S 0.00844 0.29653 -0.04492 0.38842 -0.17147 18 1PX 0.00561 0.09855 -0.01348 0.03836 -0.07538 19 1PY 0.00156 0.04367 -0.00659 0.06355 0.11930 20 1PZ 0.00230 0.04891 -0.00723 0.02072 -0.03672 21 6 C 1S 0.01782 0.32688 -0.04693 0.17592 -0.37987 22 1PX 0.00943 0.01709 -0.00045 -0.15173 -0.03772 23 1PY 0.00695 0.11564 -0.01574 0.06491 -0.00311 24 1PZ 0.00279 0.00844 -0.00201 -0.07078 -0.01799 25 7 C 1S 0.06505 0.20181 -0.05199 -0.31609 -0.30548 26 1PX 0.00756 -0.08844 0.00000 0.05431 0.10084 27 1PY 0.02628 0.06624 -0.01391 -0.08020 0.00005 28 1PZ -0.01740 -0.03044 -0.00579 0.00980 0.03613 29 8 C 1S 0.06574 0.20187 -0.05187 -0.31660 0.30507 30 1PX 0.00768 -0.08872 -0.00013 0.05474 -0.10062 31 1PY -0.02621 -0.06555 0.01395 0.07985 0.00097 32 1PZ -0.01798 -0.03114 -0.00580 0.01065 -0.03613 33 9 H 1S 0.00607 0.10005 -0.01478 0.04591 0.17368 34 10 H 1S 0.00151 0.08412 -0.01324 0.14434 0.06913 35 11 H 1S 0.00150 0.08412 -0.01325 0.14438 -0.06893 36 12 H 1S 0.00601 0.10003 -0.01486 0.04606 -0.17367 37 13 S 1S 0.63455 -0.02813 -0.00707 -0.01991 0.00008 38 1PX 0.15121 -0.11842 -0.30413 0.09433 -0.00024 39 1PY 0.00132 0.00021 0.00289 0.00017 0.04663 40 1PZ -0.14294 -0.00124 -0.36788 -0.07055 0.00071 41 1D 0 0.04196 0.00536 0.07564 0.00339 -0.00002 42 1D+1 0.07539 -0.01505 -0.00887 0.01567 -0.00009 43 1D-1 -0.00098 0.00004 -0.00070 -0.00014 0.00350 44 1D+2 0.05256 -0.01230 -0.04297 0.00720 0.00001 45 1D-2 -0.00063 0.00009 0.00009 -0.00008 -0.00416 46 14 O 1S 0.44595 0.02123 0.58779 0.06024 -0.00054 47 1PX 0.09931 -0.01867 0.03099 0.02540 -0.00012 48 1PY -0.00188 -0.00002 -0.00142 -0.00013 0.01106 49 1PZ 0.24413 0.00861 0.18080 0.00485 0.00002 50 15 O 1S 0.42927 -0.15533 -0.57008 0.08827 -0.00015 51 1PX -0.22616 0.04706 0.17785 -0.00899 -0.00001 52 1PY 0.00107 -0.00023 -0.00040 0.00016 0.01116 53 1PZ -0.12523 0.03188 0.04507 -0.03025 0.00016 54 16 H 1S 0.02229 0.06578 -0.01738 -0.10615 0.14113 55 17 H 1S 0.03837 0.07048 -0.03718 -0.14298 0.09344 56 18 H 1S 0.03818 0.07047 -0.03716 -0.14285 -0.09353 57 19 H 1S 0.02195 0.06575 -0.01744 -0.10592 -0.14124 6 7 8 9 10 O O O O O Eigenvalues -- -0.91152 -0.85787 -0.78185 -0.73644 -0.73071 1 1 C 1S -0.13235 -0.19620 -0.20805 -0.20959 -0.03250 2 1PX -0.15800 0.21424 -0.04006 0.13602 -0.02830 3 1PY 0.08735 -0.07081 -0.31038 0.12275 0.04695 4 1PZ -0.06012 0.08494 -0.03375 0.06563 -0.05700 5 2 C 1S 0.13169 -0.19679 -0.20824 0.21028 -0.02723 6 1PX 0.15847 0.21423 -0.03881 -0.13429 -0.03228 7 1PY 0.08619 0.06874 0.31073 0.12539 -0.04321 8 1PZ 0.06118 0.08567 -0.03078 -0.06305 -0.05960 9 3 C 1S -0.28471 -0.18961 0.28833 0.12740 0.04151 10 1PX 0.16679 -0.14929 -0.01901 0.25965 -0.00760 11 1PY 0.01270 0.01711 0.19895 0.01154 -0.01001 12 1PZ 0.07890 -0.08104 -0.01315 0.13310 -0.01417 13 4 C 1S -0.28219 0.29458 -0.10076 -0.24271 -0.03606 14 1PX -0.06497 -0.15446 0.10729 0.06690 0.05625 15 1PY -0.18645 -0.11604 0.20212 -0.15011 0.02954 16 1PZ -0.03370 -0.07906 0.05177 0.03382 0.02324 17 5 C 1S 0.28277 0.29401 -0.10092 0.24368 -0.02958 18 1PX 0.06395 -0.15399 0.10640 -0.06917 0.05415 19 1PY -0.18688 0.11780 -0.20295 -0.14874 -0.03395 20 1PZ 0.03199 -0.07806 0.05000 -0.03568 0.02198 21 6 C 1S 0.28452 -0.18987 0.28835 -0.12843 0.03787 22 1PX -0.16713 -0.14889 -0.01973 -0.25945 -0.01447 23 1PY 0.01411 -0.01573 -0.19874 0.01343 0.01053 24 1PZ -0.07887 -0.08090 -0.01483 -0.13251 -0.01750 25 7 C 1S -0.35652 0.28021 0.16980 0.24650 -0.08007 26 1PX 0.03156 0.10685 0.06088 0.20017 0.07054 27 1PY 0.00111 -0.01026 -0.17588 -0.06994 0.05018 28 1PZ 0.00367 0.05008 0.01231 0.08912 -0.04185 29 8 C 1S 0.35670 0.27959 0.16982 -0.24381 -0.08744 30 1PX -0.03130 0.10705 0.06173 -0.20193 0.06554 31 1PY 0.00139 0.00933 0.17555 -0.06693 -0.05223 32 1PZ -0.00354 0.05029 0.01418 -0.08886 -0.04561 33 9 H 1S -0.11770 -0.07494 0.24927 0.06785 0.01149 34 10 H 1S -0.13835 0.18907 -0.05227 -0.19278 -0.04126 35 11 H 1S 0.13866 0.18875 -0.05238 0.19392 -0.03601 36 12 H 1S 0.11763 -0.07505 0.24928 -0.06802 0.00958 37 13 S 1S 0.00037 0.08891 0.00363 -0.00699 0.50610 38 1PX -0.00044 -0.07622 0.00532 0.00107 -0.06620 39 1PY 0.06563 -0.00012 0.00041 -0.08699 -0.00156 40 1PZ 0.00092 0.06870 0.00285 -0.00169 0.05663 41 1D 0 0.00003 0.00201 0.00233 0.00001 -0.00668 42 1D+1 -0.00012 -0.01162 -0.00040 0.00019 -0.00981 43 1D-1 0.00551 0.00010 0.00003 -0.00647 0.00008 44 1D+2 -0.00001 -0.01042 -0.00618 0.00014 -0.00924 45 1D-2 -0.00492 0.00007 0.00000 0.00107 0.00009 46 14 O 1S -0.00053 -0.05615 0.00817 0.00679 -0.49968 47 1PX -0.00012 -0.01621 0.00467 -0.00076 0.06111 48 1PY 0.01714 -0.00004 0.00021 -0.03344 -0.00266 49 1PZ 0.00019 0.02200 -0.00329 -0.00397 0.28150 50 15 O 1S -0.00052 -0.11640 -0.02508 0.00700 -0.49897 51 1PX -0.00006 -0.02728 -0.00499 0.00363 -0.26838 52 1PY 0.01949 -0.00006 0.00016 -0.04353 0.00021 53 1PZ 0.00027 0.02636 0.00351 0.00082 -0.09566 54 16 H 1S 0.16200 0.13430 0.18259 -0.15864 -0.06206 55 17 H 1S 0.14579 0.19345 0.08314 -0.20769 -0.01855 56 18 H 1S -0.14556 0.19377 0.08303 0.20850 -0.01224 57 19 H 1S -0.16187 0.13460 0.18255 0.16048 -0.05731 11 12 13 14 15 O O O O O Eigenvalues -- -0.64124 -0.62054 -0.60236 -0.55304 -0.55239 1 1 C 1S -0.09178 0.03418 0.20562 0.06361 -0.02587 2 1PX -0.15409 -0.12159 0.15280 -0.21734 -0.01314 3 1PY 0.09257 -0.24135 -0.07968 0.07461 0.00384 4 1PZ 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1PY 1.07227 24 1PZ 1.00514 25 7 C 1S 1.13248 26 1PX 1.05902 27 1PY 1.13147 28 1PZ 1.08306 29 8 C 1S 1.13254 30 1PX 1.05881 31 1PY 1.13268 32 1PZ 1.08267 33 9 H 1S 0.84420 34 10 H 1S 0.84964 35 11 H 1S 0.84963 36 12 H 1S 0.84423 37 13 S 1S 1.82738 38 1PX 0.82127 39 1PY 0.75657 40 1PZ 0.81258 41 1D 0 0.10812 42 1D+1 0.20906 43 1D-1 0.05400 44 1D+2 0.06988 45 1D-2 0.04533 46 14 O 1S 1.87459 47 1PX 1.65860 48 1PY 1.62463 49 1PZ 1.47526 50 15 O 1S 1.87406 51 1PX 1.52328 52 1PY 1.63336 53 1PZ 1.63130 54 16 H 1S 0.83423 55 17 H 1S 0.82369 56 18 H 1S 0.82385 57 19 H 1S 0.83430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.944404 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.944283 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173370 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124361 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124522 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173296 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.406036 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.406702 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844205 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849640 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849635 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844225 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 S 4.704173 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.633080 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.662005 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834226 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823686 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823854 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834296 Mulliken charges: 1 1 C 0.055596 2 C 0.055717 3 C -0.173370 4 C -0.124361 5 C -0.124522 6 C -0.173296 7 C -0.406036 8 C -0.406702 9 H 0.155795 10 H 0.150360 11 H 0.150365 12 H 0.155775 13 S 1.295827 14 O -0.633080 15 O -0.662005 16 H 0.165774 17 H 0.176314 18 H 0.176146 19 H 0.165704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055596 2 C 0.055717 3 C -0.017575 4 C 0.025999 5 C 0.025843 6 C -0.017522 7 C -0.064187 8 C -0.064614 13 S 1.295827 14 O -0.633080 15 O -0.662005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2642 Y= -0.0148 Z= 1.9260 Tot= 3.7901 N-N= 3.375725288864D+02 E-N=-6.032522116888D+02 KE=-3.433780467698D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178076 -0.910636 2 O -1.109005 -1.100637 3 O -1.092703 -0.872601 4 O -1.032079 -1.025071 5 O -0.998598 -1.003474 6 O -0.911521 -0.910681 7 O -0.857868 -0.858852 8 O -0.781849 -0.776787 9 O -0.736437 -0.735675 10 O -0.730706 -0.606689 11 O -0.641245 -0.624179 12 O -0.620543 -0.576780 13 O -0.602362 -0.607879 14 O -0.553035 -0.468567 15 O -0.552387 -0.404901 16 O -0.541730 -0.434935 17 O -0.537655 -0.519546 18 O -0.532381 -0.419845 19 O -0.520886 -0.531633 20 O -0.510902 -0.481302 21 O -0.482361 -0.441426 22 O -0.466518 -0.448548 23 O -0.442862 -0.438286 24 O -0.433743 -0.269449 25 O -0.430564 -0.269490 26 O -0.414884 -0.385692 27 O -0.401105 -0.406638 28 O -0.330190 -0.335282 29 O -0.329581 -0.303421 30 V -0.052990 -0.297708 31 V -0.015131 -0.168720 32 V 0.017398 -0.260979 33 V 0.027506 -0.236360 34 V 0.043801 -0.099796 35 V 0.081688 -0.238670 36 V 0.103420 -0.034451 37 V 0.129429 -0.215739 38 V 0.133282 -0.208543 39 V 0.146595 -0.229960 40 V 0.158634 -0.196437 41 V 0.170809 -0.215940 42 V 0.177050 -0.197546 43 V 0.183887 -0.208429 44 V 0.196986 -0.235289 45 V 0.197648 -0.221457 46 V 0.202475 -0.239995 47 V 0.204151 -0.242651 48 V 0.208321 -0.268414 49 V 0.213729 -0.226238 50 V 0.214906 -0.230078 51 V 0.214987 -0.231497 52 V 0.220836 -0.230144 53 V 0.292506 -0.071663 54 V 0.296954 -0.123943 55 V 0.303844 -0.089879 56 V 0.306826 -0.106369 57 V 0.340874 -0.037926 Total kinetic energy from orbitals=-3.433780467698D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H8O2S1|MMN115|17-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint||exercise3_cheletropic_exo_TS_minimum_pm6_trial 1||0,1|C,-1.5743904575,-0.3594976928,0.9558461202|C,-0.1109050459,-0.3 089426036,0.8884273342|C,0.5236933124,1.0043455183,0.8167580827|C,-0.2 054443269,2.1439234752,0.8385851454|C,-1.653594603,2.0940175037,0.9064 235577|C,-2.3015876513,0.9070032739,0.948572287|C,-2.2256465292,-1.554 497077,0.8210391248|C,0.6056625305,-1.4573080501,0.6911049569|H,1.6119 5413,1.0256257399,0.7598016744|H,0.2656560376,3.1257291634,0.802088934 |H,-2.1923325208,3.0410335555,0.9177565912|H,-3.389288413,0.853278067, 0.9936210588|S,-0.867899932,-2.1021399845,-1.0807002922|O,-0.946049021 8,-1.1496684383,-2.1348521159|O,-0.8210538289,-3.5246537993,-1.1448226 664|H,1.650986452,-1.4293721475,0.4047436709|H,0.318639951,-2.43495212 98,1.0661028714|H,-1.8380553958,-2.5100302944,1.16041058|H,-3.29216932 74,-1.5992958197,0.631903845||Version=EM64W-G09RevD.01|State=1-A|HF=0. 0037456|RMSD=8.766e-009|RMSF=1.253e-003|Dipole=0.023897,0.8291603,1.23 91235|PG=C01 [X(C8H8O2S1)]||@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 4 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 09:45:25 2017. 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.chk" ----------------------------------------------- exercise3_cheletropic_exo_TS_minimum_pm6_trial1 ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5743904575,-0.3594976928,0.9558461202 C,0,-0.1109050459,-0.3089426036,0.8884273342 C,0,0.5236933124,1.0043455183,0.8167580827 C,0,-0.2054443269,2.1439234752,0.8385851454 C,0,-1.653594603,2.0940175037,0.9064235577 C,0,-2.3015876513,0.9070032739,0.948572287 C,0,-2.2256465292,-1.554497077,0.8210391248 C,0,0.6056625305,-1.4573080501,0.6911049569 H,0,1.61195413,1.0256257399,0.7598016744 H,0,0.2656560376,3.1257291634,0.802088934 H,0,-2.1923325208,3.0410335555,0.9177565912 H,0,-3.389288413,0.853278067,0.9936210588 S,0,-0.867899932,-2.1021399845,-1.0807002922 O,0,-0.9460490218,-1.1496684383,-2.1348521159 O,0,-0.8210538289,-3.5246537993,-1.1448226664 H,0,1.650986452,-1.4293721475,0.4047436709 H,0,0.318639951,-2.4349521298,1.0661028714 H,0,-1.8380553958,-2.5100302944,1.16041058 H,0,-3.2921693274,-1.5992958197,0.631903845 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4659 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4604 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3676 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3679 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3531 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4506 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.353 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.4 frozen, calculate D2E/DX2 analyt! ! R14 R(7,18) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(8,13) 2.393 frozen, calculate D2E/DX2 analyt! ! R17 R(8,16) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4229 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4247 calculate D2E/DX2 analytically ! ! R21 R(13,17) 2.4754 calculate D2E/DX2 analytically ! ! R22 R(13,18) 2.4759 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8378 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0673 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3423 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8469 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0437 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3495 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4969 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.0008 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4963 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6473 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6936 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6586 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6474 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6579 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6942 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4992 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9972 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4975 calculate D2E/DX2 analytically ! ! A19 A(1,7,18) 124.631 calculate D2E/DX2 analytically ! ! A20 A(1,7,19) 121.4526 calculate D2E/DX2 analytically ! ! A21 A(18,7,19) 111.6801 calculate D2E/DX2 analytically ! ! A22 A(2,8,16) 121.4351 calculate D2E/DX2 analytically ! ! A23 A(2,8,17) 124.5854 calculate D2E/DX2 analytically ! ! A24 A(16,8,17) 111.673 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 129.5555 calculate D2E/DX2 analytically ! ! A26 A(14,13,17) 139.3637 calculate D2E/DX2 analytically ! ! A27 A(14,13,18) 139.4082 calculate D2E/DX2 analytically ! ! A28 A(15,13,17) 83.6288 calculate D2E/DX2 analytically ! ! A29 A(15,13,18) 83.6348 calculate D2E/DX2 analytically ! ! A30 A(17,13,18) 51.7315 calculate D2E/DX2 analytically ! ! A31 A(8,17,13) 72.9088 calculate D2E/DX2 analytically ! ! A32 A(7,18,13) 73.2568 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.074 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.2248 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.123 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0279 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2134 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.672 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.2786 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.6068 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,18) 33.1154 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,19) -165.3086 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,18) -157.0379 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,19) 4.538 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 1.3148 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -179.5665 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 171.3301 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -9.5512 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,16) 165.3175 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,17) -33.3875 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,16) -4.4816 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,17) 156.8134 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -1.2995 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 178.9602 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) 179.6214 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -0.119 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0263 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) -179.7816 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) 179.7242 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) -0.0311 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 1.299 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) -179.6263 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) -178.9558 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) 0.119 calculate D2E/DX2 analytically ! ! D33 D(1,7,18,13) -84.3476 calculate D2E/DX2 analytically ! ! D34 D(19,7,18,13) 112.5184 calculate D2E/DX2 analytically ! ! D35 D(2,8,17,13) 84.7472 calculate D2E/DX2 analytically ! ! D36 D(16,8,17,13) -112.3769 calculate D2E/DX2 analytically ! ! D37 D(14,13,17,8) 3.8194 calculate D2E/DX2 analytically ! ! D38 D(15,13,17,8) 152.4481 calculate D2E/DX2 analytically ! ! D39 D(18,13,17,8) -120.6475 calculate D2E/DX2 analytically ! ! D40 D(14,13,18,7) -3.8371 calculate D2E/DX2 analytically ! ! D41 D(15,13,18,7) -152.5539 calculate D2E/DX2 analytically ! ! D42 D(17,13,18,7) 120.5541 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 -1.574390 -0.359498 0.955846 2 6 0 -0.110905 -0.308943 0.888427 3 6 0 0.523693 1.004346 0.816758 4 6 0 -0.205444 2.143923 0.838585 5 6 0 -1.653595 2.094018 0.906424 6 6 0 -2.301588 0.907003 0.948572 7 6 0 -2.225647 -1.554497 0.821039 8 6 0 0.605663 -1.457308 0.691105 9 1 0 1.611954 1.025626 0.759802 10 1 0 0.265656 3.125729 0.802089 11 1 0 -2.192333 3.041034 0.917757 12 1 0 -3.389288 0.853278 0.993621 13 16 0 -0.867900 -2.102140 -1.080700 14 8 0 -0.946049 -1.149668 -2.134852 15 8 0 -0.821054 -3.524654 -1.144823 16 1 0 1.650986 -1.429372 0.404744 17 1 0 0.318640 -2.434952 1.066103 18 1 0 -1.838055 -2.510030 1.160411 19 1 0 -3.292169 -1.599296 0.631904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465909 0.000000 3 C 2.506266 1.460335 0.000000 4 C 2.855675 2.455193 1.353054 0.000000 5 C 2.455291 2.855597 2.436392 1.450597 0.000000 6 C 1.460443 2.506239 2.830029 2.436367 1.353024 7 C 1.367600 2.455215 3.755871 4.214242 3.694075 8 C 2.455180 1.367899 2.466221 3.694389 4.214560 9 H 3.479913 2.183085 1.089958 2.135353 3.439007 10 H 3.944137 3.456331 2.137070 1.089592 2.181476 11 H 3.456431 3.944051 3.396336 2.181467 1.089590 12 H 2.183141 3.479888 3.919889 3.438992 2.135339 13 S 2.771904 2.768765 3.897067 4.706544 4.708897 14 O 3.251399 3.247230 3.938518 4.498619 4.502386 15 O 3.872795 3.870299 5.115465 6.037023 6.039056 16 H 3.442586 2.143262 2.713582 4.050061 4.856564 17 H 2.811269 2.176234 3.454416 4.614383 4.942345 18 H 2.176271 2.811016 4.248152 4.942497 4.614736 19 H 2.143082 3.442566 4.623194 4.856159 4.049796 6 7 8 9 10 6 C 0.000000 7 C 2.465972 0.000000 8 C 3.756110 2.835955 0.000000 9 H 3.919887 4.624712 2.679982 0.000000 10 H 3.396313 5.302025 4.596972 2.494943 0.000000 11 H 2.137047 4.596669 5.302379 4.308064 2.462166 12 H 1.089958 2.679781 4.624928 5.009671 4.308055 13 S 3.902352 2.400000 2.393008 4.395457 5.671019 14 O 3.946503 3.246313 3.238593 4.433318 5.326620 15 O 5.119948 3.117533 3.111281 5.500197 7.014200 16 H 4.623553 3.900928 1.084198 2.480848 4.777653 17 H 4.248302 2.703452 1.085722 3.707031 5.567197 18 H 3.454831 1.085561 2.701894 4.956200 6.026258 19 H 2.713497 1.084089 3.900866 5.563901 5.917174 11 12 13 14 15 11 H 0.000000 12 H 2.494941 0.000000 13 S 5.674521 4.403942 0.000000 14 O 5.332319 4.446185 1.422865 0.000000 15 O 7.017328 5.507727 1.424729 2.576109 0.000000 16 H 5.917669 5.564318 3.000658 3.643127 3.591983 17 H 6.026061 4.956455 2.475359 3.673895 2.715611 18 H 5.567648 3.707558 2.475915 3.674917 2.716220 19 H 4.777448 2.481006 3.010473 3.655323 3.601413 16 17 18 19 16 H 0.000000 17 H 1.795476 0.000000 18 H 3.729915 2.160061 0.000000 19 H 4.951289 3.731594 1.795328 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 -0.653024 -0.737464 0.651241 2 6 0 -0.650233 0.728425 0.658454 3 6 0 -1.794002 1.415669 0.065102 4 6 0 -2.839624 0.730562 -0.452644 5 6 0 -2.842981 -0.720018 -0.458820 6 6 0 -1.800340 -1.414325 0.052561 7 6 0 0.473538 -1.426558 1.006680 8 6 0 0.479278 1.409353 1.021348 9 1 0 -1.774270 2.505430 0.071380 10 1 0 -3.702153 1.240179 -0.881065 11 1 0 -3.708089 -1.221959 -0.891082 12 1 0 -1.785669 -2.504181 0.049632 13 16 0 1.809659 0.001839 -0.384170 14 8 0 1.407890 0.012630 -1.749091 15 8 0 3.119628 -0.002752 0.176020 16 1 0 0.591977 2.467893 0.815737 17 1 0 1.193604 1.066824 1.763780 18 1 0 1.192199 -1.093185 1.748861 19 1 0 0.582041 -2.483322 0.790512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9801838 0.7023941 0.6573901 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.234036297316 -1.393604594364 1.230666808266 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.228762532352 1.376524339255 1.244297511241 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 -3.390172347871 2.675226084291 0.123024548421 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 -5.366111340845 1.380562897363 -0.855372547152 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.372456266846 -1.360636117940 -0.867043571614 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 -3.402149683688 -2.672687379373 0.099325959140 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 C7 Shell 7 SP 6 bf 25 - 28 0.894857957037 -2.695804717728 1.902349122373 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 C8 Shell 8 SP 6 bf 29 - 32 0.905703395236 2.663290510138 1.930067412871 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 H9 Shell 9 S 6 bf 33 - 33 -3.352884810523 4.734576527732 0.134888367006 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 34 - 34 -6.996054547673 2.343599003942 -1.664971386983 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 H11 Shell 11 S 6 bf 35 - 35 -7.007272369966 -2.309167902001 -1.683900205360 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 H12 Shell 12 S 6 bf 36 - 36 -3.374425216146 -4.732215715462 0.093790928190 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 S13 Shell 13 SPD 6 bf 37 - 45 3.419760338768 0.003475796736 -0.725975666606 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 O14 Shell 14 SP 6 bf 46 - 49 2.660525660967 0.023867773051 -3.305303055609 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 O15 Shell 15 SP 6 bf 50 - 53 5.895242533790 -0.005200270024 0.332629557021 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 H16 Shell 16 S 6 bf 54 - 54 1.118674946960 4.663642576773 1.541520145817 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 H17 Shell 17 S 6 bf 55 - 55 2.255584326742 2.016005363740 3.333060960020 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 H18 Shell 18 S 6 bf 56 - 56 2.252930549498 -2.065820989739 3.304867523375 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.099898842621 -4.692797766825 1.493850861064 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5725288864 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\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_minimum_pm6_trial1.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=1902639. 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) = 0.374558058866E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.23D-01 Max=4.66D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.59D-02 Max=9.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.31D-02 Max=1.59D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.47D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.19D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.57D-04 Max=2.65D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.01D-04 Max=8.06D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.48D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=4.55D-06 Max=3.23D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.64D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.23D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=6.91D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 1 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=2.07D-09 Max=1.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 107.52 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 -- -1.17808 -1.10900 -1.09270 -1.03208 -0.99860 Alpha occ. eigenvalues -- -0.91152 -0.85787 -0.78185 -0.73644 -0.73071 Alpha occ. eigenvalues -- -0.64124 -0.62054 -0.60236 -0.55304 -0.55239 Alpha occ. eigenvalues -- -0.54173 -0.53765 -0.53238 -0.52089 -0.51090 Alpha occ. eigenvalues -- -0.48236 -0.46652 -0.44286 -0.43374 -0.43056 Alpha occ. eigenvalues -- -0.41488 -0.40110 -0.33019 -0.32958 Alpha virt. eigenvalues -- -0.05299 -0.01513 0.01740 0.02751 0.04380 Alpha virt. eigenvalues -- 0.08169 0.10342 0.12943 0.13328 0.14659 Alpha virt. eigenvalues -- 0.15863 0.17081 0.17705 0.18389 0.19699 Alpha virt. eigenvalues -- 0.19765 0.20248 0.20415 0.20832 0.21373 Alpha virt. eigenvalues -- 0.21491 0.21499 0.22084 0.29251 0.29695 Alpha virt. eigenvalues -- 0.30384 0.30683 0.34087 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17808 -1.10900 -1.09270 -1.03208 -0.99860 1 1 C 1S 0.05959 0.41258 -0.05962 -0.25020 -0.30287 2 1PX 0.02486 -0.02785 0.00175 -0.18482 -0.00133 3 1PY 0.00968 0.05847 -0.00531 -0.02445 0.20440 4 1PZ -0.00321 -0.03200 -0.00476 -0.06808 0.01846 5 2 C 1S 0.05986 0.41264 -0.05939 -0.25049 0.30233 6 1PX 0.02501 -0.02804 0.00182 -0.18478 0.00197 7 1PY -0.00957 -0.05802 0.00550 0.02565 0.20459 8 1PZ -0.00335 -0.03264 -0.00475 -0.06790 -0.01663 9 3 C 1S 0.01794 0.32694 -0.04675 0.17560 0.37999 10 1PX 0.00948 0.01659 -0.00030 -0.15206 0.03743 11 1PY -0.00702 -0.11580 0.01576 -0.06360 -0.00349 12 1PZ 0.00275 0.00745 -0.00186 -0.07142 0.01790 13 4 C 1S 0.00845 0.29654 -0.04487 0.38830 0.17196 14 1PX 0.00562 0.09834 -0.01341 0.03800 0.07590 15 1PY -0.00159 -0.04454 0.00675 -0.06398 0.11854 16 1PZ 0.00230 0.04856 -0.00716 0.02016 0.03779 17 5 C 1S 0.00844 0.29653 -0.04492 0.38842 -0.17147 18 1PX 0.00561 0.09855 -0.01348 0.03836 -0.07538 19 1PY 0.00156 0.04367 -0.00659 0.06355 0.11930 20 1PZ 0.00230 0.04891 -0.00723 0.02072 -0.03672 21 6 C 1S 0.01782 0.32688 -0.04693 0.17592 -0.37987 22 1PX 0.00943 0.01709 -0.00045 -0.15173 -0.03772 23 1PY 0.00695 0.11564 -0.01574 0.06491 -0.00311 24 1PZ 0.00279 0.00844 -0.00201 -0.07078 -0.01799 25 7 C 1S 0.06505 0.20181 -0.05199 -0.31609 -0.30548 26 1PX 0.00756 -0.08844 0.00000 0.05431 0.10084 27 1PY 0.02628 0.06624 -0.01391 -0.08020 0.00005 28 1PZ -0.01740 -0.03044 -0.00579 0.00980 0.03613 29 8 C 1S 0.06574 0.20187 -0.05187 -0.31660 0.30507 30 1PX 0.00768 -0.08872 -0.00013 0.05474 -0.10062 31 1PY -0.02621 -0.06555 0.01395 0.07985 0.00097 32 1PZ -0.01798 -0.03114 -0.00580 0.01065 -0.03613 33 9 H 1S 0.00607 0.10005 -0.01478 0.04591 0.17368 34 10 H 1S 0.00151 0.08412 -0.01324 0.14434 0.06913 35 11 H 1S 0.00150 0.08412 -0.01325 0.14438 -0.06893 36 12 H 1S 0.00601 0.10003 -0.01486 0.04606 -0.17367 37 13 S 1S 0.63455 -0.02813 -0.00707 -0.01991 0.00008 38 1PX 0.15121 -0.11842 -0.30413 0.09433 -0.00024 39 1PY 0.00132 0.00021 0.00289 0.00017 0.04663 40 1PZ -0.14294 -0.00124 -0.36788 -0.07055 0.00071 41 1D 0 0.04196 0.00536 0.07564 0.00339 -0.00002 42 1D+1 0.07539 -0.01505 -0.00887 0.01567 -0.00009 43 1D-1 -0.00098 0.00004 -0.00070 -0.00014 0.00350 44 1D+2 0.05256 -0.01230 -0.04297 0.00720 0.00001 45 1D-2 -0.00063 0.00009 0.00009 -0.00008 -0.00416 46 14 O 1S 0.44595 0.02123 0.58779 0.06024 -0.00054 47 1PX 0.09931 -0.01867 0.03099 0.02540 -0.00012 48 1PY -0.00188 -0.00002 -0.00142 -0.00013 0.01106 49 1PZ 0.24413 0.00861 0.18080 0.00485 0.00002 50 15 O 1S 0.42927 -0.15533 -0.57008 0.08827 -0.00015 51 1PX -0.22616 0.04706 0.17785 -0.00899 -0.00001 52 1PY 0.00107 -0.00023 -0.00040 0.00016 0.01116 53 1PZ -0.12523 0.03188 0.04507 -0.03025 0.00016 54 16 H 1S 0.02229 0.06578 -0.01738 -0.10615 0.14113 55 17 H 1S 0.03837 0.07048 -0.03718 -0.14298 0.09344 56 18 H 1S 0.03818 0.07047 -0.03716 -0.14285 -0.09353 57 19 H 1S 0.02195 0.06575 -0.01744 -0.10592 -0.14124 6 7 8 9 10 O O O O O Eigenvalues -- -0.91152 -0.85787 -0.78185 -0.73644 -0.73071 1 1 C 1S -0.13235 -0.19620 -0.20805 -0.20959 -0.03250 2 1PX -0.15800 0.21424 -0.04006 0.13602 -0.02830 3 1PY 0.08735 -0.07081 -0.31038 0.12275 0.04695 4 1PZ -0.06012 0.08494 -0.03375 0.06563 -0.05700 5 2 C 1S 0.13169 -0.19679 -0.20824 0.21028 -0.02723 6 1PX 0.15847 0.21423 -0.03881 -0.13429 -0.03228 7 1PY 0.08619 0.06874 0.31073 0.12539 -0.04321 8 1PZ 0.06118 0.08567 -0.03078 -0.06305 -0.05960 9 3 C 1S -0.28471 -0.18961 0.28833 0.12740 0.04151 10 1PX 0.16679 -0.14929 -0.01901 0.25965 -0.00760 11 1PY 0.01270 0.01711 0.19895 0.01154 -0.01001 12 1PZ 0.07890 -0.08104 -0.01315 0.13310 -0.01417 13 4 C 1S -0.28219 0.29458 -0.10076 -0.24271 -0.03606 14 1PX -0.06497 -0.15446 0.10729 0.06690 0.05625 15 1PY -0.18645 -0.11604 0.20212 -0.15011 0.02954 16 1PZ -0.03370 -0.07906 0.05177 0.03382 0.02324 17 5 C 1S 0.28277 0.29401 -0.10092 0.24368 -0.02958 18 1PX 0.06395 -0.15399 0.10640 -0.06917 0.05415 19 1PY -0.18688 0.11780 -0.20295 -0.14874 -0.03395 20 1PZ 0.03199 -0.07806 0.05000 -0.03568 0.02198 21 6 C 1S 0.28452 -0.18987 0.28835 -0.12843 0.03787 22 1PX -0.16713 -0.14889 -0.01973 -0.25945 -0.01447 23 1PY 0.01411 -0.01573 -0.19874 0.01343 0.01053 24 1PZ -0.07887 -0.08090 -0.01483 -0.13251 -0.01750 25 7 C 1S -0.35652 0.28021 0.16980 0.24650 -0.08007 26 1PX 0.03156 0.10685 0.06088 0.20017 0.07054 27 1PY 0.00111 -0.01026 -0.17588 -0.06994 0.05018 28 1PZ 0.00367 0.05008 0.01231 0.08912 -0.04185 29 8 C 1S 0.35670 0.27959 0.16982 -0.24381 -0.08744 30 1PX -0.03130 0.10705 0.06173 -0.20193 0.06554 31 1PY 0.00139 0.00933 0.17555 -0.06693 -0.05223 32 1PZ -0.00354 0.05029 0.01418 -0.08886 -0.04561 33 9 H 1S -0.11770 -0.07494 0.24927 0.06785 0.01149 34 10 H 1S -0.13835 0.18907 -0.05227 -0.19278 -0.04126 35 11 H 1S 0.13866 0.18875 -0.05238 0.19392 -0.03601 36 12 H 1S 0.11763 -0.07505 0.24928 -0.06802 0.00958 37 13 S 1S 0.00037 0.08891 0.00363 -0.00699 0.50610 38 1PX -0.00044 -0.07622 0.00532 0.00107 -0.06620 39 1PY 0.06563 -0.00012 0.00041 -0.08699 -0.00156 40 1PZ 0.00092 0.06870 0.00285 -0.00169 0.05663 41 1D 0 0.00003 0.00201 0.00233 0.00001 -0.00668 42 1D+1 -0.00012 -0.01162 -0.00040 0.00019 -0.00981 43 1D-1 0.00551 0.00010 0.00003 -0.00647 0.00008 44 1D+2 -0.00001 -0.01042 -0.00618 0.00014 -0.00924 45 1D-2 -0.00492 0.00007 0.00000 0.00107 0.00009 46 14 O 1S -0.00053 -0.05615 0.00817 0.00679 -0.49968 47 1PX -0.00012 -0.01621 0.00467 -0.00076 0.06111 48 1PY 0.01714 -0.00004 0.00021 -0.03344 -0.00266 49 1PZ 0.00019 0.02200 -0.00329 -0.00397 0.28150 50 15 O 1S -0.00052 -0.11640 -0.02508 0.00700 -0.49897 51 1PX -0.00006 -0.02728 -0.00499 0.00363 -0.26838 52 1PY 0.01949 -0.00006 0.00016 -0.04353 0.00021 53 1PZ 0.00027 0.02636 0.00351 0.00082 -0.09566 54 16 H 1S 0.16200 0.13430 0.18259 -0.15864 -0.06206 55 17 H 1S 0.14579 0.19345 0.08314 -0.20769 -0.01855 56 18 H 1S -0.14556 0.19377 0.08303 0.20850 -0.01224 57 19 H 1S -0.16187 0.13460 0.18255 0.16048 -0.05731 11 12 13 14 15 O O O O O Eigenvalues -- -0.64124 -0.62054 -0.60236 -0.55304 -0.55239 1 1 C 1S -0.09178 0.03418 0.20562 0.06361 -0.02587 2 1PX -0.15409 -0.12159 0.15280 -0.21734 -0.01314 3 1PY 0.09257 -0.24135 -0.07968 0.07461 0.00384 4 1PZ -0.04581 -0.09757 0.06173 0.18404 0.08215 5 2 C 1S -0.09173 0.03372 -0.20572 0.05523 0.04221 6 1PX -0.15453 -0.12111 -0.15260 -0.21458 -0.04619 7 1PY -0.09151 0.24257 -0.07925 -0.07369 -0.01791 8 1PZ -0.04665 -0.09551 -0.06244 0.19911 -0.03377 9 3 C 1S -0.01381 -0.07922 0.18144 0.00749 0.01966 10 1PX -0.05233 0.24377 0.02906 0.02684 0.01522 11 1PY -0.28244 -0.10916 0.21268 0.05624 -0.10676 12 1PZ -0.01504 0.10839 0.01536 0.17666 0.01174 13 4 C 1S -0.03445 0.02856 -0.19126 -0.01840 0.00461 14 1PX 0.29741 -0.09060 0.13377 -0.18517 0.03555 15 1PY -0.14128 -0.29195 -0.08669 0.02634 -0.00287 16 1PZ 0.15358 -0.05191 0.06619 0.03094 0.02762 17 5 C 1S -0.03449 0.02917 0.19118 -0.01655 -0.00975 18 1PX 0.29812 -0.08966 -0.13380 -0.17079 -0.08543 19 1PY 0.13861 0.29250 -0.08642 -0.02422 -0.01044 20 1PZ 0.15471 -0.04964 -0.06663 0.03615 -0.02027 21 6 C 1S -0.01376 -0.07979 -0.18128 0.01181 -0.01697 22 1PX -0.05101 0.24413 -0.02893 0.02993 -0.00656 23 1PY 0.28273 0.10758 0.21277 -0.03047 -0.11909 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36 37 38 39 40 36 12 H 1S 0.84423 37 13 S 1S 0.00000 1.82738 38 1PX 0.00000 0.00000 0.82127 39 1PY 0.00000 0.00000 0.00000 0.75657 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.81258 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.10812 42 1D+1 0.00000 0.20906 43 1D-1 0.00000 0.00000 0.05400 44 1D+2 0.00000 0.00000 0.00000 0.06988 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.04533 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 O 1S 1.87459 47 1PX 0.00000 1.65860 48 1PY 0.00000 0.00000 1.62463 49 1PZ 0.00000 0.00000 0.00000 1.47526 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.87406 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.52328 52 1PY 0.00000 1.63336 53 1PZ 0.00000 0.00000 1.63130 54 16 H 1S 0.00000 0.00000 0.00000 0.83423 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.82369 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82385 57 19 H 1S 0.00000 0.83430 Gross orbital populations: 1 1 1 C 1S 1.09043 2 1PX 0.94251 3 1PY 0.95241 4 1PZ 0.95906 5 2 C 1S 1.09048 6 1PX 0.94230 7 1PY 0.95245 8 1PZ 0.95905 9 3 C 1S 1.11102 10 1PX 0.98493 11 1PY 1.07215 12 1PZ 1.00526 13 4 C 1S 1.10832 14 1PX 1.03404 15 1PY 0.99091 16 1PZ 0.99109 17 5 C 1S 1.10831 18 1PX 1.03439 19 1PY 0.99034 20 1PZ 0.99149 21 6 C 1S 1.11104 22 1PX 0.98485 23 1PY 1.07227 24 1PZ 1.00514 25 7 C 1S 1.13248 26 1PX 1.05902 27 1PY 1.13147 28 1PZ 1.08306 29 8 C 1S 1.13254 30 1PX 1.05881 31 1PY 1.13268 32 1PZ 1.08267 33 9 H 1S 0.84420 34 10 H 1S 0.84964 35 11 H 1S 0.84963 36 12 H 1S 0.84423 37 13 S 1S 1.82738 38 1PX 0.82127 39 1PY 0.75657 40 1PZ 0.81258 41 1D 0 0.10812 42 1D+1 0.20906 43 1D-1 0.05400 44 1D+2 0.06988 45 1D-2 0.04533 46 14 O 1S 1.87459 47 1PX 1.65860 48 1PY 1.62463 49 1PZ 1.47526 50 15 O 1S 1.87406 51 1PX 1.52328 52 1PY 1.63336 53 1PZ 1.63130 54 16 H 1S 0.83423 55 17 H 1S 0.82369 56 18 H 1S 0.82385 57 19 H 1S 0.83430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.944404 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.944283 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173370 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124361 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124522 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173296 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.406036 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.406702 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844205 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849640 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849635 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844225 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 S 4.704173 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.633080 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.662005 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834226 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823686 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823854 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834296 Mulliken charges: 1 1 C 0.055596 2 C 0.055717 3 C -0.173370 4 C -0.124361 5 C -0.124522 6 C -0.173296 7 C -0.406036 8 C -0.406702 9 H 0.155795 10 H 0.150360 11 H 0.150365 12 H 0.155775 13 S 1.295827 14 O -0.633080 15 O -0.662005 16 H 0.165774 17 H 0.176314 18 H 0.176146 19 H 0.165704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055596 2 C 0.055717 3 C -0.017575 4 C 0.025999 5 C 0.025843 6 C -0.017522 7 C -0.064187 8 C -0.064614 13 S 1.295827 14 O -0.633080 15 O -0.662005 APT charges: 1 1 C -0.050740 2 C -0.051851 3 C -0.178726 4 C -0.153514 5 C -0.153415 6 C -0.178550 7 C -0.317229 8 C -0.318642 9 H 0.179067 10 H 0.189656 11 H 0.189620 12 H 0.179198 13 S 1.634581 14 O -0.767757 15 O -0.915675 16 H 0.223500 17 H 0.133789 18 H 0.133328 19 H 0.223341 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.050740 2 C -0.051851 3 C 0.000341 4 C 0.036142 5 C 0.036205 6 C 0.000648 7 C 0.039440 8 C 0.038648 13 S 1.634581 14 O -0.767757 15 O -0.915675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2642 Y= -0.0148 Z= 1.9260 Tot= 3.7901 N-N= 3.375725288864D+02 E-N=-6.032522116984D+02 KE=-3.433780467901D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178076 -0.910636 2 O -1.109005 -1.100637 3 O -1.092703 -0.872601 4 O -1.032079 -1.025071 5 O -0.998598 -1.003474 6 O -0.911521 -0.910681 7 O -0.857868 -0.858852 8 O -0.781849 -0.776787 9 O -0.736437 -0.735675 10 O -0.730706 -0.606689 11 O -0.641245 -0.624179 12 O -0.620543 -0.576780 13 O -0.602362 -0.607879 14 O -0.553035 -0.468567 15 O -0.552387 -0.404901 16 O -0.541730 -0.434935 17 O -0.537655 -0.519546 18 O -0.532381 -0.419845 19 O -0.520886 -0.531633 20 O -0.510902 -0.481302 21 O -0.482361 -0.441426 22 O -0.466518 -0.448548 23 O -0.442862 -0.438286 24 O -0.433743 -0.269449 25 O -0.430564 -0.269490 26 O -0.414884 -0.385692 27 O -0.401105 -0.406638 28 O -0.330190 -0.335282 29 O -0.329581 -0.303421 30 V -0.052990 -0.297708 31 V -0.015131 -0.168720 32 V 0.017398 -0.260979 33 V 0.027506 -0.236360 34 V 0.043801 -0.099796 35 V 0.081688 -0.238670 36 V 0.103420 -0.034451 37 V 0.129429 -0.215739 38 V 0.133282 -0.208543 39 V 0.146595 -0.229960 40 V 0.158634 -0.196437 41 V 0.170809 -0.215940 42 V 0.177050 -0.197546 43 V 0.183887 -0.208429 44 V 0.196986 -0.235289 45 V 0.197648 -0.221457 46 V 0.202475 -0.239995 47 V 0.204151 -0.242651 48 V 0.208321 -0.268414 49 V 0.213729 -0.226238 50 V 0.214906 -0.230078 51 V 0.214987 -0.231497 52 V 0.220836 -0.230144 53 V 0.292506 -0.071663 54 V 0.296954 -0.123943 55 V 0.303844 -0.089879 56 V 0.306826 -0.106369 57 V 0.340874 -0.037926 Total kinetic energy from orbitals=-3.433780467901D+01 Exact polarizability: 155.112 0.016 106.609 23.477 -0.030 60.837 Approx polarizability: 126.461 -0.215 80.616 30.609 -0.048 56.438 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 --- -385.5052 -30.1071 -16.9962 -13.3794 -0.0202 -0.0181 Low frequencies --- 0.0539 70.9531 71.8551 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 38.4413345 89.6722875 30.0828474 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 -- -385.5052 70.8923 71.8432 Red. masses -- 5.6906 7.5114 6.2748 Frc consts -- 0.4983 0.0222 0.0191 IR Inten -- 5.4909 3.0818 2.1790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.03 -0.04 -0.01 -0.09 0.02 0.04 -0.08 2 6 -0.03 -0.04 -0.03 -0.02 -0.01 -0.12 -0.04 0.04 0.04 3 6 0.02 -0.01 0.02 -0.07 -0.01 -0.03 -0.13 0.04 0.21 4 6 -0.01 -0.02 0.01 -0.17 -0.01 0.17 -0.11 0.04 0.17 5 6 -0.01 0.02 0.01 -0.20 -0.01 0.23 0.02 0.04 -0.08 6 6 0.02 0.01 0.02 -0.12 -0.01 0.08 0.08 0.05 -0.20 7 6 0.21 0.15 -0.24 -0.04 -0.03 -0.13 0.04 0.06 -0.08 8 6 0.21 -0.15 -0.25 -0.01 0.00 -0.16 -0.05 0.07 0.01 9 1 0.02 -0.01 0.02 -0.03 -0.01 -0.11 -0.21 0.05 0.38 10 1 0.00 0.01 0.02 -0.22 -0.01 0.27 -0.18 0.04 0.31 11 1 0.00 -0.01 0.02 -0.28 -0.01 0.40 0.06 0.04 -0.15 12 1 0.02 0.01 0.02 -0.14 -0.01 0.10 0.18 0.05 -0.38 13 16 -0.15 0.00 0.17 0.10 0.01 -0.04 0.02 -0.03 -0.01 14 8 0.01 0.00 0.08 0.38 0.12 -0.12 0.09 -0.42 -0.03 15 8 -0.03 0.00 -0.03 -0.02 -0.04 0.24 0.00 0.15 0.06 16 1 0.29 -0.19 -0.42 -0.02 -0.01 -0.19 -0.11 0.08 0.07 17 1 -0.11 0.03 0.16 -0.02 0.02 -0.14 0.04 0.05 -0.08 18 1 -0.11 -0.03 0.16 0.00 -0.04 -0.17 -0.04 0.04 0.01 19 1 0.29 0.19 -0.42 -0.07 -0.03 -0.13 0.09 0.08 -0.14 4 5 6 A A A Frequencies -- 90.4349 139.6823 155.4885 Red. masses -- 6.4084 10.8799 4.5979 Frc consts -- 0.0309 0.1251 0.0655 IR Inten -- 4.6232 4.1943 27.8126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.00 -0.05 0.00 -0.16 0.03 0.02 -0.05 2 6 0.05 -0.09 -0.01 -0.05 0.00 -0.16 -0.03 0.02 0.05 3 6 0.15 -0.01 -0.09 -0.08 0.00 -0.11 0.04 0.00 -0.11 4 6 0.08 0.07 -0.06 -0.18 0.00 0.09 0.04 -0.01 -0.10 5 6 -0.09 0.07 0.07 -0.18 0.00 0.09 -0.04 -0.01 0.10 6 6 -0.15 -0.01 0.09 -0.08 0.00 -0.11 -0.04 0.00 0.11 7 6 -0.08 -0.17 -0.05 -0.09 0.00 -0.05 0.11 0.04 -0.24 8 6 0.08 -0.17 0.05 -0.09 0.01 -0.05 -0.11 0.04 0.24 9 1 0.28 -0.01 -0.18 -0.04 0.00 -0.19 0.09 0.00 -0.23 10 1 0.16 0.14 -0.13 -0.25 0.00 0.22 0.11 -0.02 -0.24 11 1 -0.16 0.14 0.14 -0.25 0.00 0.22 -0.11 -0.02 0.24 12 1 -0.28 -0.01 0.18 -0.04 0.00 -0.20 -0.08 0.00 0.23 13 16 0.00 0.00 0.00 0.22 0.00 0.17 0.00 0.13 0.00 14 8 0.00 -0.12 0.00 -0.18 0.00 0.28 0.00 -0.18 0.00 15 8 0.00 0.45 0.00 0.41 0.00 -0.27 0.00 -0.15 0.00 16 1 0.16 -0.17 0.08 -0.08 0.01 -0.03 -0.14 0.07 0.39 17 1 0.00 -0.22 0.11 -0.16 0.01 0.02 -0.12 -0.06 0.20 18 1 0.00 -0.22 -0.12 -0.16 0.00 0.02 0.12 -0.06 -0.20 19 1 -0.16 -0.17 -0.08 -0.08 -0.01 -0.03 0.14 0.07 -0.39 7 8 9 A A A Frequencies -- 220.3470 231.9774 281.4924 Red. masses -- 5.2364 9.5931 4.0377 Frc consts -- 0.1498 0.3042 0.1885 IR Inten -- 5.0052 58.8168 30.1005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.16 -0.04 -0.10 0.04 -0.03 0.01 -0.02 2 6 -0.13 -0.01 0.16 0.05 -0.10 -0.05 -0.03 -0.01 -0.01 3 6 -0.14 -0.01 0.18 0.05 -0.04 0.05 0.05 0.01 -0.11 4 6 0.02 0.00 -0.15 0.00 0.02 0.07 -0.04 0.00 0.06 5 6 0.02 0.00 -0.15 0.00 0.02 -0.07 -0.04 0.00 0.06 6 6 -0.14 0.00 0.18 -0.04 -0.04 -0.06 0.05 -0.01 -0.11 7 6 -0.04 0.04 -0.02 -0.15 -0.15 0.22 -0.01 0.12 0.17 8 6 -0.03 -0.05 -0.03 0.16 -0.14 -0.22 -0.01 -0.12 0.17 9 1 -0.23 -0.01 0.37 0.07 -0.04 0.12 0.13 0.01 -0.27 10 1 0.10 0.00 -0.32 -0.03 0.06 0.19 -0.07 0.00 0.11 11 1 0.10 0.00 -0.32 0.03 0.07 -0.17 -0.07 0.00 0.12 12 1 -0.23 0.00 0.37 -0.06 -0.04 -0.14 0.13 -0.01 -0.27 13 16 0.05 0.01 0.00 0.00 0.40 0.00 -0.09 0.00 0.03 14 8 0.21 0.00 -0.05 -0.01 -0.19 0.00 0.21 0.00 -0.08 15 8 0.15 0.00 -0.18 0.00 -0.19 0.00 0.01 0.00 -0.18 16 1 -0.01 -0.07 -0.12 0.20 -0.17 -0.36 0.11 -0.11 0.31 17 1 -0.02 -0.02 -0.03 0.01 -0.05 -0.01 -0.15 -0.26 0.25 18 1 -0.02 0.02 -0.03 -0.01 -0.05 0.01 -0.15 0.26 0.26 19 1 -0.01 0.07 -0.11 -0.21 -0.18 0.37 0.11 0.11 0.31 10 11 12 A A A Frequencies -- 358.3047 408.1774 439.0185 Red. masses -- 3.5647 2.5091 2.6609 Frc consts -- 0.2696 0.2463 0.3022 IR Inten -- 40.2788 0.5693 1.1361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 -0.03 0.13 0.06 -0.01 -0.11 0.07 2 6 -0.05 0.00 -0.03 0.03 0.13 -0.06 0.01 -0.11 -0.07 3 6 -0.05 0.02 0.02 -0.03 0.02 -0.09 0.08 -0.01 -0.09 4 6 -0.03 0.00 -0.03 -0.06 -0.08 0.10 -0.07 0.07 0.13 5 6 -0.03 0.00 -0.03 0.06 -0.08 -0.10 0.07 0.07 -0.13 6 6 -0.05 -0.02 0.02 0.03 0.02 0.09 -0.08 -0.01 0.09 7 6 0.07 0.23 0.04 -0.10 -0.04 -0.08 0.12 0.03 -0.01 8 6 0.07 -0.23 0.04 0.10 -0.04 0.07 -0.12 0.03 0.01 9 1 -0.08 0.02 0.08 -0.11 0.02 -0.15 0.21 -0.01 -0.13 10 1 -0.03 0.00 -0.04 -0.21 -0.13 0.32 -0.22 0.10 0.47 11 1 -0.03 0.01 -0.03 0.21 -0.13 -0.32 0.22 0.11 -0.47 12 1 -0.08 -0.02 0.08 0.11 0.02 0.15 -0.20 -0.01 0.12 13 16 0.10 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.28 -0.23 0.19 0.34 -0.06 0.16 -0.23 0.03 -0.05 17 1 -0.06 -0.46 0.07 -0.06 -0.25 0.15 -0.09 0.15 0.04 18 1 -0.06 0.46 0.08 0.06 -0.25 -0.15 0.10 0.15 -0.04 19 1 0.29 0.23 0.19 -0.34 -0.05 -0.16 0.24 0.04 0.04 13 14 15 A A A Frequencies -- 444.2187 482.9305 557.0700 Red. masses -- 2.8893 4.7730 6.7972 Frc consts -- 0.3359 0.6559 1.2428 IR Inten -- 43.8644 0.2583 1.0857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.22 0.17 -0.02 0.09 -0.16 -0.02 -0.06 2 6 -0.10 0.00 0.22 -0.18 -0.02 -0.08 -0.16 0.02 -0.06 3 6 0.05 -0.02 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.02 4 6 -0.03 0.00 0.03 -0.14 0.12 -0.10 0.25 0.02 0.13 5 6 -0.03 0.00 0.04 0.14 0.12 0.10 0.25 -0.02 0.13 6 6 0.05 0.02 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 7 6 -0.01 0.01 -0.04 0.12 -0.17 0.05 -0.14 0.05 -0.08 8 6 0.00 -0.01 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 9 1 0.24 -0.02 -0.48 -0.08 0.10 0.01 0.06 0.33 -0.03 10 1 0.02 0.01 -0.06 -0.17 -0.02 -0.19 0.14 -0.20 0.05 11 1 0.01 -0.01 -0.04 0.17 -0.03 0.19 0.14 0.20 0.06 12 1 0.25 0.03 -0.49 0.09 0.10 -0.02 0.06 -0.33 -0.03 13 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 8 0.02 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.05 -0.07 -0.31 0.10 -0.19 -0.01 -0.12 -0.05 -0.10 17 1 0.01 0.10 -0.01 -0.27 -0.35 0.03 -0.15 -0.05 -0.08 18 1 0.00 -0.10 0.00 0.27 -0.35 -0.03 -0.15 0.06 -0.08 19 1 0.05 0.08 -0.32 -0.10 -0.19 0.00 -0.12 0.05 -0.09 16 17 18 A A A Frequencies -- 707.8194 720.4804 734.1540 Red. masses -- 2.9881 1.1248 1.0923 Frc consts -- 0.8820 0.3440 0.3469 IR Inten -- 0.0227 3.4137 0.0398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 0.25 0.00 0.00 0.01 -0.02 0.00 0.03 2 6 0.12 -0.03 -0.25 0.00 0.00 0.01 0.02 0.00 -0.03 3 6 0.00 -0.02 0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 5 6 -0.04 0.00 0.06 -0.02 0.00 0.01 0.01 0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 -0.01 0.01 0.01 0.00 0.01 7 6 0.02 0.04 -0.04 0.02 0.02 -0.05 -0.02 -0.01 0.03 8 6 -0.02 0.04 0.04 0.02 -0.02 -0.04 0.02 -0.01 -0.04 9 1 -0.21 -0.01 0.52 0.10 0.00 -0.22 0.02 0.00 -0.05 10 1 0.06 0.03 -0.07 0.09 0.00 -0.20 -0.01 -0.01 -0.02 11 1 -0.05 0.03 0.06 0.09 0.00 -0.20 0.03 -0.01 -0.01 12 1 0.21 -0.01 -0.53 0.10 0.00 -0.22 0.00 0.00 0.01 13 16 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.04 0.09 -0.18 0.08 0.35 -0.24 0.12 0.49 17 1 -0.19 -0.03 0.17 0.25 -0.12 -0.30 0.29 -0.16 -0.36 18 1 0.20 -0.02 -0.19 0.29 0.14 -0.34 -0.26 -0.15 0.32 19 1 -0.05 0.03 -0.08 -0.21 -0.10 0.41 0.21 0.11 -0.44 19 20 21 A A A Frequencies -- 813.5232 819.8112 855.0366 Red. masses -- 1.2634 5.6295 2.9014 Frc consts -- 0.4927 2.2292 1.2497 IR Inten -- 71.0334 2.5983 6.7885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.05 0.11 0.01 0.06 -0.03 0.14 -0.05 2 6 -0.02 -0.01 0.05 -0.11 0.01 -0.06 -0.03 -0.14 -0.06 3 6 0.03 -0.01 -0.06 0.06 0.22 0.03 0.09 -0.15 0.06 4 6 0.02 0.00 -0.05 0.27 -0.16 0.13 0.05 -0.02 0.03 5 6 0.02 0.00 -0.05 -0.27 -0.16 -0.14 0.05 0.02 0.03 6 6 0.03 0.00 -0.06 -0.06 0.22 -0.03 0.10 0.15 0.06 7 6 0.00 0.03 -0.02 0.13 -0.05 0.08 -0.10 0.11 -0.03 8 6 0.00 -0.03 -0.02 -0.13 -0.05 -0.08 -0.10 -0.11 -0.03 9 1 -0.12 0.00 0.26 -0.06 0.20 -0.07 0.22 -0.14 0.08 10 1 -0.24 0.00 0.49 0.29 -0.05 0.15 0.16 0.10 -0.03 11 1 -0.24 -0.01 0.49 -0.30 -0.05 -0.14 0.16 -0.10 -0.03 12 1 -0.12 0.00 0.26 0.06 0.20 0.08 0.22 0.14 0.08 13 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 14 8 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 1 -0.15 0.02 0.12 -0.07 -0.03 0.10 -0.51 -0.05 -0.01 17 1 0.18 -0.02 -0.19 -0.21 -0.25 -0.09 -0.13 0.14 0.08 18 1 0.18 0.02 -0.19 0.22 -0.25 0.08 -0.13 -0.14 0.08 19 1 -0.15 -0.02 0.12 0.06 -0.03 -0.10 -0.51 0.05 -0.01 22 23 24 A A A Frequencies -- 894.6857 944.4649 954.2488 Red. masses -- 1.4804 1.5206 1.6150 Frc consts -- 0.6982 0.7992 0.8664 IR Inten -- 1.0512 5.7191 6.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 0.01 -0.01 -0.04 -0.02 0.05 2 6 0.03 0.00 -0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 3 6 -0.03 -0.03 0.10 -0.02 0.06 -0.05 -0.04 0.09 0.00 4 6 -0.03 0.01 0.06 -0.04 0.02 0.02 -0.02 -0.02 0.03 5 6 0.03 0.01 -0.06 -0.04 -0.02 0.02 0.02 -0.02 -0.03 6 6 0.03 -0.02 -0.10 -0.02 -0.06 -0.05 0.04 0.09 0.00 7 6 0.01 0.03 0.01 0.05 0.07 0.07 -0.04 -0.07 -0.07 8 6 -0.01 0.03 -0.01 0.05 -0.07 0.07 0.04 -0.08 0.07 9 1 0.28 -0.03 -0.48 -0.13 0.06 0.15 -0.05 0.08 -0.12 10 1 0.17 0.04 -0.31 0.03 -0.04 -0.22 0.02 -0.14 -0.19 11 1 -0.17 0.03 0.31 0.03 0.04 -0.21 -0.02 -0.14 0.19 12 1 -0.28 -0.03 0.48 -0.13 -0.06 0.15 0.05 0.08 0.11 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 16 1 0.10 0.02 0.06 -0.31 -0.05 -0.21 -0.32 -0.06 -0.22 17 1 -0.14 -0.09 0.08 0.29 0.40 0.00 0.29 0.39 0.00 18 1 0.14 -0.09 -0.08 0.29 -0.40 0.00 -0.29 0.39 0.00 19 1 -0.10 0.02 -0.06 -0.31 0.05 -0.21 0.32 -0.06 0.22 25 26 27 A A A Frequencies -- 958.9759 977.5573 985.7698 Red. masses -- 1.6181 3.9656 1.6941 Frc consts -- 0.8767 2.2328 0.9699 IR Inten -- 10.1534 196.9104 0.0366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.03 0.02 -0.04 -0.01 0.00 0.02 2 6 -0.01 0.01 0.02 0.03 -0.02 -0.04 0.01 0.00 -0.02 3 6 0.06 -0.03 -0.09 -0.03 0.00 0.06 -0.05 0.01 0.08 4 6 -0.02 -0.01 0.07 0.01 0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 0.01 0.07 0.01 -0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 0.03 -0.09 -0.03 0.00 0.06 0.05 0.01 -0.08 7 6 -0.03 -0.01 -0.02 -0.02 0.05 0.06 -0.01 -0.01 -0.01 8 6 -0.03 0.01 -0.02 -0.02 -0.05 0.06 0.01 -0.01 0.01 9 1 -0.20 -0.03 0.45 0.17 0.00 -0.27 0.15 0.01 -0.33 10 1 0.20 0.02 -0.33 -0.08 0.01 0.14 -0.27 -0.02 0.51 11 1 0.20 -0.02 -0.33 -0.08 -0.01 0.14 0.27 -0.02 -0.51 12 1 -0.20 0.02 0.45 0.17 0.00 -0.27 -0.15 0.01 0.33 13 16 0.01 0.00 -0.01 0.06 0.00 -0.06 0.00 0.00 0.00 14 8 0.03 0.00 0.07 0.10 0.00 0.27 0.00 0.00 0.00 15 8 -0.06 0.00 -0.03 -0.25 0.00 -0.13 0.00 0.00 0.00 16 1 0.15 -0.02 -0.01 0.04 -0.14 -0.40 -0.05 0.00 -0.02 17 1 0.01 -0.20 -0.14 0.25 0.05 -0.19 0.02 0.07 0.03 18 1 0.00 0.20 -0.14 0.24 -0.05 -0.19 -0.02 0.07 -0.03 19 1 0.16 0.02 0.00 0.04 0.14 -0.39 0.05 0.00 0.02 28 29 30 A A A Frequencies -- 1034.5499 1052.1486 1101.5657 Red. masses -- 1.4971 1.2070 1.8203 Frc consts -- 0.9441 0.7873 1.3014 IR Inten -- 33.3075 1.5992 2.9204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 0.04 0.01 2 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 -0.04 0.01 3 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 0.02 0.06 0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.15 -0.04 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 -0.04 6 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.02 -0.06 0.01 7 6 0.07 -0.01 -0.05 0.06 0.02 -0.06 -0.01 -0.01 -0.01 8 6 0.07 0.01 -0.05 -0.06 0.02 0.06 -0.01 0.01 -0.01 9 1 -0.07 0.03 0.04 0.03 -0.01 -0.01 0.53 0.06 0.28 10 1 -0.02 -0.04 -0.03 0.01 0.03 0.02 0.02 0.31 0.01 11 1 -0.02 0.04 -0.03 -0.01 0.03 -0.02 0.02 -0.31 0.01 12 1 -0.07 -0.03 0.04 -0.03 -0.01 0.01 0.53 -0.06 0.27 13 16 0.05 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.02 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.09 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.25 0.13 0.35 0.29 -0.10 -0.32 0.05 0.01 0.03 17 1 -0.30 0.18 0.37 0.32 -0.20 -0.40 -0.04 -0.03 0.01 18 1 -0.30 -0.19 0.38 -0.31 -0.20 0.39 -0.04 0.03 0.01 19 1 -0.26 -0.13 0.36 -0.29 -0.10 0.31 0.05 -0.01 0.03 31 32 33 A A A Frequencies -- 1164.4083 1193.4389 1226.4090 Red. masses -- 1.3628 1.0580 17.5371 Frc consts -- 1.0886 0.8879 15.5410 IR Inten -- 11.6575 2.0472 219.1510 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.00 2 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 7 6 0.01 -0.05 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 8 6 -0.01 -0.05 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 9 1 -0.29 -0.05 -0.15 -0.26 0.02 -0.13 0.01 -0.01 0.02 10 1 0.24 0.51 0.12 0.26 0.57 0.13 -0.01 -0.02 0.00 11 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.00 12 1 0.29 -0.06 0.15 -0.26 -0.02 -0.13 0.01 0.01 0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 -0.53 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.21 16 1 -0.18 -0.03 -0.07 -0.03 0.00 0.00 0.07 -0.02 -0.02 17 1 0.03 0.06 0.00 0.01 0.04 0.01 0.14 -0.11 -0.21 18 1 -0.03 0.06 0.00 0.01 -0.04 0.01 0.14 0.10 -0.20 19 1 0.18 -0.03 0.07 -0.03 0.00 0.00 0.07 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.0767 1306.1212 1316.6549 Red. masses -- 1.3307 1.1539 1.1652 Frc consts -- 1.2608 1.1598 1.1901 IR Inten -- 0.0305 12.9847 47.9181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.03 -0.01 0.05 0.00 -0.05 -0.01 -0.02 2 6 0.05 -0.09 0.03 0.01 0.05 0.00 -0.05 0.02 -0.02 3 6 0.01 0.03 0.00 0.04 -0.03 0.02 -0.01 -0.02 0.00 4 6 0.00 0.03 0.00 0.01 0.03 0.00 0.01 -0.04 0.01 5 6 0.00 0.03 0.00 -0.01 0.03 0.00 0.01 0.05 0.01 6 6 -0.01 0.03 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 7 6 0.00 0.03 0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.01 8 6 0.00 0.03 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 9 1 -0.61 0.04 -0.30 -0.02 -0.02 -0.01 0.17 -0.02 0.09 10 1 -0.04 -0.05 -0.02 -0.11 -0.22 -0.05 0.04 0.03 0.02 11 1 0.04 -0.05 0.02 0.10 -0.22 0.05 0.05 -0.04 0.02 12 1 0.61 0.03 0.30 0.01 -0.02 0.01 0.17 0.02 0.09 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.08 0.01 0.01 -0.44 0.00 -0.27 0.38 0.00 0.25 17 1 -0.05 -0.12 0.00 -0.15 -0.40 -0.03 0.17 0.45 0.01 18 1 0.05 -0.12 0.00 0.14 -0.38 0.02 0.17 -0.46 0.01 19 1 -0.08 0.02 -0.01 0.42 0.00 0.26 0.39 0.00 0.26 37 38 39 A A A Frequencies -- 1352.6769 1382.1370 1442.7565 Red. masses -- 1.9123 1.9185 6.6026 Frc consts -- 2.0615 2.1594 8.0975 IR Inten -- 0.0437 0.4992 32.8812 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.04 0.04 0.08 0.02 0.16 0.36 0.09 2 6 -0.06 0.08 -0.04 0.04 -0.08 0.02 0.16 -0.37 0.08 3 6 0.10 -0.08 0.05 0.07 0.00 0.03 -0.18 0.12 -0.09 4 6 0.03 0.07 0.02 -0.02 0.15 -0.01 0.02 -0.17 0.01 5 6 -0.03 0.07 -0.02 -0.02 -0.15 -0.01 0.02 0.17 0.01 6 6 -0.10 -0.08 -0.05 0.07 0.00 0.03 -0.18 -0.12 -0.09 7 6 0.05 -0.05 0.01 -0.06 0.03 -0.03 -0.04 -0.03 -0.02 8 6 -0.05 -0.05 -0.01 -0.06 -0.03 -0.03 -0.04 0.03 -0.02 9 1 -0.20 -0.05 -0.10 -0.48 0.02 -0.23 -0.04 0.05 -0.01 10 1 -0.19 -0.43 -0.10 -0.13 -0.14 -0.07 0.20 0.31 0.11 11 1 0.19 -0.43 0.10 -0.13 0.15 -0.07 0.20 -0.31 0.10 12 1 0.20 -0.05 0.09 -0.48 -0.02 -0.23 -0.04 -0.05 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.19 -0.04 0.15 0.26 -0.04 0.16 0.27 -0.03 0.10 17 1 0.10 0.32 -0.01 0.02 0.19 0.00 -0.02 -0.08 -0.03 18 1 -0.10 0.32 0.01 0.02 -0.19 0.00 -0.02 0.08 -0.03 19 1 -0.19 -0.04 -0.15 0.26 0.03 0.16 0.27 0.03 0.10 40 41 42 A A A Frequencies -- 1568.1130 1662.2960 1668.5293 Red. masses -- 8.0555 9.6114 9.8272 Frc consts -- 11.6707 15.6478 16.1194 IR Inten -- 50.8658 3.4325 1.4628 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.25 0.11 0.42 -0.18 0.16 0.15 -0.09 0.05 2 6 0.31 0.25 0.11 -0.42 -0.18 -0.16 0.13 0.08 0.04 3 6 -0.18 -0.05 -0.08 -0.02 -0.05 -0.02 0.30 0.20 0.15 4 6 0.09 0.05 0.04 0.09 0.06 0.05 -0.28 -0.31 -0.14 5 6 0.09 -0.05 0.04 -0.08 0.04 -0.04 -0.28 0.32 -0.14 6 6 -0.17 0.05 -0.08 0.00 -0.04 0.01 0.30 -0.20 0.15 7 6 -0.20 0.20 -0.12 -0.31 0.19 -0.11 -0.14 0.08 -0.05 8 6 -0.20 -0.20 -0.12 0.31 0.19 0.12 -0.12 -0.07 -0.05 9 1 0.19 -0.04 0.08 -0.09 -0.04 -0.03 0.04 0.18 0.01 10 1 0.09 0.07 0.04 0.01 -0.11 0.01 -0.19 -0.04 -0.10 11 1 0.09 -0.07 0.04 0.00 -0.11 -0.01 -0.19 0.04 -0.10 12 1 0.19 0.04 0.08 0.09 -0.03 0.03 0.04 -0.18 0.01 13 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 -0.15 0.05 -0.05 0.18 -0.06 0.00 -0.06 0.02 17 1 -0.23 0.18 0.11 0.18 -0.12 0.08 -0.08 0.04 -0.04 18 1 -0.22 -0.18 0.11 -0.18 -0.11 -0.08 -0.09 -0.05 -0.04 19 1 -0.06 0.15 0.05 0.05 0.17 0.06 0.00 0.07 0.03 43 44 45 A A A Frequencies -- 1735.9718 2698.7586 2702.0090 Red. masses -- 9.5882 1.0939 1.0952 Frc consts -- 17.0245 4.6943 4.7108 IR Inten -- 0.6101 19.3750 83.6584 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.21 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.17 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.02 -0.01 0.03 0.04 0.04 0.03 0.04 0.04 8 6 0.02 0.02 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.03 9 1 -0.08 0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.04 0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.04 0.27 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 12 1 0.08 0.17 0.03 0.00 0.03 0.00 0.00 0.03 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.02 0.00 -0.07 -0.38 0.06 0.07 0.37 -0.06 17 1 0.01 0.00 -0.02 0.42 -0.17 0.42 -0.38 0.15 -0.38 18 1 -0.01 0.00 0.02 -0.39 -0.15 -0.39 -0.41 -0.15 -0.41 19 1 0.01 0.02 0.00 0.06 -0.35 -0.06 0.07 -0.40 -0.07 46 47 48 A A A Frequencies -- 2743.7363 2748.0623 2753.5517 Red. masses -- 1.0696 1.0689 1.0722 Frc consts -- 4.7440 4.7562 4.7896 IR Inten -- 46.8690 53.8167 71.5614 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 5 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 6 6 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 0.21 0.32 -0.19 0.16 -0.36 0.21 -0.18 11 1 -0.42 -0.24 -0.21 0.32 0.19 0.16 0.36 0.20 0.18 12 1 -0.01 0.47 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.02 0.01 -0.02 -0.14 0.03 17 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.07 0.03 -0.07 18 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.07 0.03 0.07 19 1 0.00 0.01 0.00 0.00 0.02 0.01 0.01 -0.13 -0.03 49 50 51 A A A Frequencies -- 2761.5426 2761.9843 2771.4640 Red. masses -- 1.0763 1.0559 1.0575 Frc consts -- 4.8362 4.7458 4.7856 IR Inten -- 251.7401 396.1736 26.7636 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 -0.03 0.02 -0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 5 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 6 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 6 -0.01 0.01 0.00 -0.03 0.04 -0.01 -0.03 0.03 -0.01 8 6 -0.01 -0.02 -0.01 0.02 0.03 0.01 -0.02 -0.03 -0.01 9 1 -0.01 -0.34 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 10 1 0.42 -0.24 0.21 0.14 -0.08 0.07 -0.15 0.09 -0.07 11 1 0.44 0.25 0.22 -0.03 -0.02 -0.02 -0.15 -0.08 -0.07 12 1 -0.01 0.38 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.27 -0.05 -0.06 -0.54 0.10 0.06 0.52 -0.10 17 1 0.13 -0.07 0.14 -0.23 0.12 -0.24 0.24 -0.12 0.25 18 1 0.07 0.04 0.08 0.25 0.12 0.26 0.25 0.12 0.26 19 1 0.01 -0.13 -0.03 0.07 -0.58 -0.12 0.06 -0.53 -0.11 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 911.400852569.414122745.31250 X 0.99976 -0.00013 0.02185 Y 0.00010 1.00000 0.00139 Z -0.02185 -0.00139 0.99976 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09503 0.03371 0.03155 Rotational constants (GHZ): 1.98018 0.70239 0.65739 1 imaginary frequencies ignored. Zero-point vibrational energy 345334.2 (Joules/Mol) 82.53685 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.00 103.37 130.12 200.97 223.71 (Kelvin) 317.03 333.76 405.00 515.52 587.28 631.65 639.13 694.83 801.50 1018.39 1036.61 1056.28 1170.48 1179.52 1230.21 1287.25 1358.87 1372.95 1379.75 1406.49 1418.30 1488.48 1513.81 1584.91 1675.32 1717.09 1764.53 1824.48 1879.21 1894.37 1946.20 1988.58 2075.80 2256.16 2391.67 2400.64 2497.67 3882.91 3887.58 3947.62 3953.84 3961.74 3973.24 3973.87 3987.51 Zero-point correction= 0.131531 (Hartree/Particle) Thermal correction to Energy= 0.142096 Thermal correction to Enthalpy= 0.143040 Thermal correction to Gibbs Free Energy= 0.094728 Sum of electronic and zero-point Energies= 0.135276 Sum of electronic and thermal Energies= 0.145842 Sum of electronic and thermal Enthalpies= 0.146786 Sum of electronic and thermal Free Energies= 0.098474 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.167 38.462 101.681 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.243 Vibrational 87.389 32.501 30.173 Vibration 1 0.598 1.968 4.128 Vibration 2 0.598 1.967 4.102 Vibration 3 0.602 1.956 3.651 Vibration 4 0.615 1.914 2.808 Vibration 5 0.620 1.897 2.604 Vibration 6 0.647 1.810 1.956 Vibration 7 0.653 1.792 1.864 Vibration 8 0.681 1.708 1.525 Vibration 9 0.733 1.558 1.129 Vibration 10 0.773 1.452 0.933 Vibration 11 0.799 1.385 0.830 Vibration 12 0.804 1.374 0.813 Vibration 13 0.839 1.288 0.702 Vibration 14 0.913 1.124 0.530 Q Log10(Q) Ln(Q) Total Bot 0.267957D-43 -43.571935 -100.328088 Total V=0 0.847082D+17 16.927925 38.977988 Vib (Bot) 0.344855D-57 -57.462363 -132.311981 Vib (Bot) 1 0.290889D+01 0.463727 1.067770 Vib (Bot) 2 0.287001D+01 0.457883 1.054315 Vib (Bot) 3 0.227334D+01 0.356665 0.821252 Vib (Bot) 4 0.145583D+01 0.163110 0.375574 Vib (Bot) 5 0.130198D+01 0.114603 0.263883 Vib (Bot) 6 0.897561D+00 -0.046936 -0.108074 Vib (Bot) 7 0.848304D+00 -0.071448 -0.164516 Vib (Bot) 8 0.682470D+00 -0.165916 -0.382036 Vib (Bot) 9 0.512126D+00 -0.290623 -0.669184 Vib (Bot) 10 0.434035D+00 -0.362476 -0.834631 Vib (Bot) 11 0.394075D+00 -0.404421 -0.931215 Vib (Bot) 12 0.387848D+00 -0.411339 -0.947142 Vib (Bot) 13 0.345445D+00 -0.461622 -1.062923 Vib (Bot) 14 0.279795D+00 -0.553159 -1.273696 Vib (V=0) 0.109018D+04 3.037497 6.994095 Vib (V=0) 1 0.345155D+01 0.538014 1.238822 Vib (V=0) 2 0.341324D+01 0.533166 1.227661 Vib (V=0) 3 0.282768D+01 0.451430 1.039456 Vib (V=0) 4 0.203930D+01 0.309480 0.712604 Vib (V=0) 5 0.189468D+01 0.277537 0.639052 Vib (V=0) 6 0.152743D+01 0.183962 0.423588 Vib (V=0) 7 0.148469D+01 0.171637 0.395208 Vib (V=0) 8 0.134603D+01 0.129055 0.297159 Vib (V=0) 9 0.121573D+01 0.084838 0.195347 Vib (V=0) 10 0.116211D+01 0.065246 0.150235 Vib (V=0) 11 0.113663D+01 0.055618 0.128066 Vib (V=0) 12 0.113279D+01 0.054150 0.124686 Vib (V=0) 13 0.110773D+01 0.044433 0.102310 Vib (V=0) 14 0.107296D+01 0.030584 0.070423 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.907641D+06 5.957914 13.718604 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013561 0.000022843 -0.000000826 2 6 0.000008557 0.000004904 -0.000004403 3 6 -0.000026025 -0.000029658 0.000001858 4 6 0.000004633 0.000014025 -0.000002804 5 6 -0.000002123 0.000014055 0.000004364 6 6 0.000018574 -0.000019631 0.000000700 7 6 -0.002425209 0.000987359 0.003420863 8 6 0.002764143 0.001251549 0.003316049 9 1 0.000009040 0.000005534 0.000002654 10 1 0.000001513 -0.000002217 0.000002620 11 1 -0.000001722 -0.000000945 -0.000004427 12 1 -0.000007745 0.000003787 -0.000002089 13 16 -0.000331697 -0.002141256 -0.006782413 14 8 0.000008777 -0.000038265 0.000034566 15 8 0.000006337 -0.000015467 -0.000002323 16 1 -0.000009571 0.000000901 0.000002725 17 1 -0.000018357 -0.000027830 -0.000007976 18 1 -0.000003914 -0.000029612 0.000024594 19 1 -0.000008773 -0.000000076 -0.000003733 ------------------------------------------------------------------- Cartesian Forces: Max 0.006782413 RMS 0.001252840 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003304809 RMS 0.000545606 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 --- 0.00638 0.00755 0.00843 0.00901 0.01069 Eigenvalues --- 0.01308 0.01396 0.02067 0.02155 0.02271 Eigenvalues --- 0.02314 0.02408 0.02732 0.02789 0.02985 Eigenvalues --- 0.03036 0.03691 0.03920 0.05712 0.05802 Eigenvalues --- 0.08917 0.09170 0.10332 0.10932 0.11045 Eigenvalues --- 0.11080 0.12881 0.14157 0.14757 0.14877 Eigenvalues --- 0.16110 0.23417 0.26068 0.26203 0.26285 Eigenvalues --- 0.27296 0.27441 0.27771 0.27979 0.31968 Eigenvalues --- 0.36183 0.39339 0.42586 0.49905 0.52637 Eigenvalues --- 0.60610 0.62994 0.64328 0.710581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 67.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050953 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77017 0.00033 0.00000 -0.00004 -0.00004 2.77013 R2 2.75984 -0.00001 0.00000 -0.00004 -0.00004 2.75979 R3 2.58439 0.00020 0.00000 0.00003 0.00003 2.58442 R4 2.75963 -0.00002 0.00000 -0.00006 -0.00006 2.75957 R5 2.58495 0.00015 0.00000 -0.00003 -0.00003 2.58492 R6 2.55690 0.00001 0.00000 0.00002 0.00002 2.55692 R7 2.05972 0.00001 0.00000 0.00004 0.00004 2.05977 R8 2.74123 0.00000 0.00000 0.00000 0.00000 2.74123 R9 2.05903 0.00000 0.00000 -0.00001 -0.00001 2.05902 R10 2.55685 0.00001 0.00000 0.00003 0.00003 2.55687 R11 2.05903 0.00000 0.00000 -0.00001 -0.00001 2.05902 R12 2.05972 0.00001 0.00000 0.00004 0.00004 2.05976 R13 4.53534 0.00318 0.00000 0.00000 0.00000 4.53534 R14 2.05141 0.00009 0.00000 0.00010 0.00010 2.05152 R15 2.04863 0.00001 0.00000 0.00004 0.00004 2.04867 R16 4.52213 0.00330 0.00000 0.00000 0.00000 4.52213 R17 2.04884 -0.00001 0.00000 -0.00004 -0.00004 2.04879 R18 2.05172 0.00009 0.00000 0.00012 0.00012 2.05184 R19 2.68883 -0.00005 0.00000 -0.00010 -0.00010 2.68872 R20 2.69235 0.00002 0.00000 0.00004 0.00004 2.69239 R21 4.67775 0.00090 0.00000 -0.00104 -0.00104 4.67671 R22 4.67880 0.00088 0.00000 0.00107 0.00107 4.67987 A1 2.05666 -0.00005 0.00000 -0.00002 -0.00002 2.05664 A2 2.09557 0.00019 0.00000 -0.00003 -0.00003 2.09554 A3 2.11782 -0.00012 0.00000 0.00005 0.00005 2.11787 A4 2.05682 -0.00004 0.00000 0.00000 0.00000 2.05682 A5 2.09516 0.00018 0.00000 -0.00007 -0.00007 2.09509 A6 2.11795 -0.00011 0.00000 0.00008 0.00008 2.11803 A7 2.12052 0.00003 0.00000 0.00005 0.00005 2.12057 A8 2.04205 -0.00001 0.00000 0.00003 0.00003 2.04208 A9 2.12051 -0.00002 0.00000 -0.00008 -0.00008 2.12043 A10 2.10569 0.00002 0.00000 -0.00004 -0.00004 2.10565 A11 2.12395 -0.00001 0.00000 0.00000 0.00000 2.12395 A12 2.05353 -0.00001 0.00000 0.00005 0.00005 2.05358 A13 2.10569 0.00002 0.00000 -0.00003 -0.00003 2.10566 A14 2.05352 -0.00001 0.00000 0.00004 0.00004 2.05356 A15 2.12396 -0.00001 0.00000 -0.00001 -0.00001 2.12396 A16 2.12056 0.00003 0.00000 0.00005 0.00005 2.12061 A17 2.04199 -0.00001 0.00000 0.00003 0.00003 2.04202 A18 2.12053 -0.00002 0.00000 -0.00008 -0.00008 2.12045 A19 2.17522 -0.00046 0.00000 0.00004 0.00004 2.17526 A20 2.11975 0.00016 0.00000 -0.00003 -0.00003 2.11972 A21 1.94919 0.00030 0.00000 -0.00004 -0.00004 1.94914 A22 2.11944 0.00016 0.00000 0.00001 0.00001 2.11945 A23 2.17442 -0.00046 0.00000 0.00004 0.00004 2.17446 A24 1.94906 0.00030 0.00000 -0.00001 -0.00001 1.94906 A25 2.26117 0.00003 0.00000 -0.00004 -0.00004 2.26113 A26 2.43235 -0.00013 0.00000 0.00011 0.00011 2.43246 A27 2.43313 -0.00011 0.00000 0.00023 0.00023 2.43337 A28 1.45960 0.00019 0.00000 -0.00035 -0.00035 1.45925 A29 1.45970 0.00020 0.00000 0.00006 0.00006 1.45977 A30 0.90288 -0.00023 0.00000 -0.00010 -0.00010 0.90279 A31 1.27250 0.00122 0.00000 0.00046 0.00046 1.27295 A32 1.27857 0.00117 0.00000 -0.00049 -0.00049 1.27809 D1 -0.00129 0.00001 0.00000 0.00078 0.00078 -0.00051 D2 -2.97098 -0.00013 0.00000 0.00072 0.00072 -2.97027 D3 2.96921 0.00015 0.00000 0.00074 0.00074 2.96995 D4 -0.00049 0.00001 0.00000 0.00067 0.00067 0.00019 D5 -0.02118 0.00005 0.00000 -0.00050 -0.00050 -0.02168 D6 3.13587 0.00005 0.00000 -0.00054 -0.00054 3.13533 D7 -2.98938 -0.00013 0.00000 -0.00045 -0.00045 -2.98983 D8 0.16767 -0.00013 0.00000 -0.00049 -0.00049 0.16718 D9 0.57797 -0.00035 0.00000 0.00016 0.00016 0.57813 D10 -2.88518 -0.00029 0.00000 0.00001 0.00001 -2.88517 D11 -2.74083 -0.00020 0.00000 0.00010 0.00010 -2.74072 D12 0.07920 -0.00014 0.00000 -0.00004 -0.00004 0.07916 D13 0.02295 -0.00005 0.00000 -0.00054 -0.00054 0.02241 D14 -3.13403 -0.00005 0.00000 -0.00059 -0.00059 -3.13462 D15 2.99027 0.00011 0.00000 -0.00049 -0.00049 2.98978 D16 -0.16670 0.00011 0.00000 -0.00054 -0.00054 -0.16724 D17 2.88533 0.00028 0.00000 0.00001 0.00001 2.88535 D18 -0.58272 0.00037 0.00000 0.00016 0.00016 -0.58256 D19 -0.07822 0.00014 0.00000 -0.00005 -0.00005 -0.07826 D20 2.73691 0.00022 0.00000 0.00011 0.00011 2.73702 D21 -0.02268 0.00005 0.00000 -0.00002 -0.00002 -0.02270 D22 3.12344 0.00002 0.00000 -0.00006 -0.00006 3.12338 D23 3.13498 0.00005 0.00000 0.00003 0.00003 3.13501 D24 -0.00208 0.00001 0.00000 -0.00001 -0.00001 -0.00209 D25 -0.00046 0.00000 0.00000 0.00034 0.00034 -0.00012 D26 -3.13778 -0.00003 0.00000 0.00040 0.00040 -3.13738 D27 3.13678 0.00004 0.00000 0.00038 0.00038 3.13716 D28 -0.00054 0.00000 0.00000 0.00044 0.00044 -0.00010 D29 0.02267 -0.00005 0.00000 -0.00006 -0.00006 0.02261 D30 -3.13507 -0.00005 0.00000 -0.00002 -0.00002 -3.13509 D31 -3.12337 -0.00002 0.00000 -0.00012 -0.00012 -3.12349 D32 0.00208 -0.00002 0.00000 -0.00008 -0.00008 0.00200 D33 -1.47214 -0.00037 0.00000 -0.00029 -0.00029 -1.47243 D34 1.96382 -0.00041 0.00000 -0.00016 -0.00016 1.96366 D35 1.47912 0.00033 0.00000 -0.00017 -0.00017 1.47894 D36 -1.96135 0.00040 0.00000 -0.00003 -0.00003 -1.96138 D37 0.06666 0.00011 0.00000 0.00055 0.00055 0.06721 D38 2.66072 0.00035 0.00000 -0.00007 -0.00007 2.66065 D39 -2.10570 0.00047 0.00000 0.00029 0.00029 -2.10541 D40 -0.06697 -0.00010 0.00000 0.00024 0.00024 -0.06673 D41 -2.66257 -0.00037 0.00000 -0.00020 -0.00020 -2.66277 D42 2.10407 -0.00048 0.00000 0.00029 0.00029 2.10435 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 09:45:46 2017.