Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2804. 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 28-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=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; 1/11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.00367 0.60592 0.01816 C -1.862 1.39707 -0.09396 C -0.60669 0.81843 -0.3532 C -0.50309 -0.57513 -0.49695 C -1.66289 -1.36637 -0.37983 C -2.9022 -0.78305 -0.12456 H -3.96975 1.06523 0.21825 H -1.94411 2.47751 0.02302 H -1.58999 -2.44744 -0.48729 H -3.79032 -1.4064 -0.03425 O 0.05683 -1.00179 -2.04386 O -1.61069 0.6651 -0.99384 S -1.36576 -0.82475 -1.74672 C 0.56842 1.7565 -0.42351 H 0.79999 2.16693 0.58366 H 0.38652 2.59441 -1.13003 C 0.78364 -1.26538 -0.79613 H 0.82687 -2.25529 -0.29991 H 0.85655 -1.46222 -1.88564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 estimate D2E/DX2 ! ! R2 R(1,6) 1.4 estimate D2E/DX2 ! ! R3 R(1,7) 1.0883 estimate D2E/DX2 ! ! R4 R(2,3) 1.4064 estimate D2E/DX2 ! ! R5 R(2,8) 1.0898 estimate D2E/DX2 ! ! R6 R(2,12) 1.1869 estimate D2E/DX2 ! ! R7 R(3,4) 1.4048 estimate D2E/DX2 ! ! R8 R(3,14) 1.5053 estimate D2E/DX2 ! ! R9 R(4,5) 1.4089 estimate D2E/DX2 ! ! R10 R(4,17) 1.4905 estimate D2E/DX2 ! ! R11 R(5,6) 1.3933 estimate D2E/DX2 ! ! R12 R(5,9) 1.0888 estimate D2E/DX2 ! ! R13 R(5,13) 1.5 estimate D2E/DX2 ! ! R14 R(6,10) 1.0888 estimate D2E/DX2 ! ! R15 R(11,13) 1.464 estimate D2E/DX2 ! ! R16 R(12,13) 1.6872 estimate D2E/DX2 ! ! R17 R(14,15) 1.112 estimate D2E/DX2 ! ! R18 R(14,16) 1.111 estimate D2E/DX2 ! ! R19 R(17,18) 1.1082 estimate D2E/DX2 ! ! R20 R(17,19) 1.1095 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.7157 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.1629 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.1212 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8315 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.5038 estimate D2E/DX2 ! ! A6 A(1,2,12) 83.3585 estimate D2E/DX2 ! ! A7 A(3,2,8) 119.6646 estimate D2E/DX2 ! ! A8 A(3,2,12) 54.3736 estimate D2E/DX2 ! ! A9 A(8,2,12) 135.1304 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.5281 estimate D2E/DX2 ! ! A11 A(2,3,14) 116.6813 estimate D2E/DX2 ! ! A12 A(4,3,14) 123.7702 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.2033 estimate D2E/DX2 ! ! A14 A(3,4,17) 122.9293 estimate D2E/DX2 ! ! A15 A(5,4,17) 117.857 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.8196 estimate D2E/DX2 ! ! A17 A(4,5,9) 119.623 estimate D2E/DX2 ! ! A18 A(4,5,13) 63.7939 estimate D2E/DX2 ! ! A19 A(6,5,9) 119.5572 estimate D2E/DX2 ! ! A20 A(6,5,13) 101.0683 estimate D2E/DX2 ! ! A21 A(9,5,13) 104.7919 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.9015 estimate D2E/DX2 ! ! A23 A(1,6,10) 120.0288 estimate D2E/DX2 ! ! A24 A(5,6,10) 120.0696 estimate D2E/DX2 ! ! A25 A(2,12,13) 156.016 estimate D2E/DX2 ! ! A26 A(5,13,11) 109.4971 estimate D2E/DX2 ! ! A27 A(5,13,12) 83.3074 estimate D2E/DX2 ! ! A28 A(11,13,12) 109.7802 estimate D2E/DX2 ! ! A29 A(3,14,15) 110.5044 estimate D2E/DX2 ! ! A30 A(3,14,16) 111.8325 estimate D2E/DX2 ! ! A31 A(15,14,16) 109.373 estimate D2E/DX2 ! ! A32 A(4,17,18) 110.9454 estimate D2E/DX2 ! ! A33 A(4,17,19) 109.6319 estimate D2E/DX2 ! ! A34 A(18,17,19) 106.1801 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1952 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.676 estimate D2E/DX2 ! ! D3 D(6,1,2,12) 41.3925 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -179.9568 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 0.172 estimate D2E/DX2 ! ! D6 D(7,1,2,12) -138.7595 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.1109 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 179.7727 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.959 estimate D2E/DX2 ! ! D10 D(7,1,6,10) -0.0753 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.1821 estimate D2E/DX2 ! ! D12 D(1,2,3,14) -178.5985 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 179.6888 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 1.2724 estimate D2E/DX2 ! ! D15 D(12,2,3,4) -53.7809 estimate D2E/DX2 ! ! D16 D(12,2,3,14) 127.8027 estimate D2E/DX2 ! ! D17 D(1,2,12,13) -53.3803 estimate D2E/DX2 ! ! D18 D(3,2,12,13) 82.5285 estimate D2E/DX2 ! ! D19 D(8,2,12,13) -179.2405 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 0.0845 estimate D2E/DX2 ! ! D21 D(2,3,4,17) 178.8918 estimate D2E/DX2 ! ! D22 D(14,3,4,5) 178.3823 estimate D2E/DX2 ! ! D23 D(14,3,4,17) -2.8105 estimate D2E/DX2 ! ! D24 D(2,3,14,15) 69.709 estimate D2E/DX2 ! ! D25 D(2,3,14,16) -52.3871 estimate D2E/DX2 ! ! D26 D(4,3,14,15) -108.6333 estimate D2E/DX2 ! ! D27 D(4,3,14,16) 129.2705 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.0028 estimate D2E/DX2 ! ! D29 D(3,4,5,9) -179.8306 estimate D2E/DX2 ! ! D30 D(3,4,5,13) 87.448 estimate D2E/DX2 ! ! D31 D(17,4,5,6) -178.8705 estimate D2E/DX2 ! ! D32 D(17,4,5,9) 1.3017 estimate D2E/DX2 ! ! D33 D(17,4,5,13) -91.4196 estimate D2E/DX2 ! ! D34 D(3,4,17,18) 145.8715 estimate D2E/DX2 ! ! D35 D(3,4,17,19) -97.1711 estimate D2E/DX2 ! ! D36 D(5,4,17,18) -35.3061 estimate D2E/DX2 ! ! D37 D(5,4,17,19) 81.6513 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 0.0156 estimate D2E/DX2 ! ! D39 D(4,5,6,10) -179.868 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 179.8435 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -0.0401 estimate D2E/DX2 ! ! D42 D(13,5,6,1) -65.9516 estimate D2E/DX2 ! ! D43 D(13,5,6,10) 114.1648 estimate D2E/DX2 ! ! D44 D(4,5,13,11) 44.6699 estimate D2E/DX2 ! ! D45 D(4,5,13,12) -63.9878 estimate D2E/DX2 ! ! D46 D(6,5,13,11) 163.7199 estimate D2E/DX2 ! ! D47 D(6,5,13,12) 55.0622 estimate D2E/DX2 ! ! D48 D(9,5,13,11) -71.4233 estimate D2E/DX2 ! ! D49 D(9,5,13,12) 179.9189 estimate D2E/DX2 ! ! D50 D(2,12,13,5) -0.7196 estimate D2E/DX2 ! ! D51 D(2,12,13,11) -109.0756 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003670 0.605918 0.018157 2 6 0 -1.862003 1.397073 -0.093962 3 6 0 -0.606686 0.818432 -0.353199 4 6 0 -0.503086 -0.575125 -0.496953 5 6 0 -1.662886 -1.366366 -0.379833 6 6 0 -2.902201 -0.783053 -0.124557 7 1 0 -3.969746 1.065228 0.218254 8 1 0 -1.944106 2.477510 0.023018 9 1 0 -1.589991 -2.447440 -0.487287 10 1 0 -3.790321 -1.406395 -0.034253 11 8 0 0.056826 -1.001788 -2.043857 12 8 0 -1.610690 0.665104 -0.993843 13 16 0 -1.365765 -0.824753 -1.746717 14 6 0 0.568424 1.756499 -0.423515 15 1 0 0.799986 2.166926 0.583664 16 1 0 0.386520 2.594415 -1.130033 17 6 0 0.783642 -1.265377 -0.796129 18 1 0 0.826874 -2.255288 -0.299906 19 1 0 0.856545 -1.462224 -1.885641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393521 0.000000 3 C 2.434872 1.406361 0.000000 4 C 2.813027 2.428708 1.404777 0.000000 5 C 2.417851 2.785312 2.426852 1.408870 0.000000 6 C 1.399966 2.415760 2.808277 2.436733 1.393313 7 H 1.088259 2.156428 3.420181 3.901283 3.404697 8 H 2.150711 1.089848 2.163971 3.415478 3.875146 9 H 3.402493 3.874142 3.413325 2.164953 1.088844 10 H 2.161243 3.403147 3.897065 3.422136 2.155692 11 O 4.025327 3.638479 2.571337 1.699546 2.420600 12 O 1.722800 1.186896 1.200816 1.735470 2.122877 13 S 2.800774 2.813248 2.284327 1.538974 1.500000 14 C 3.778725 2.478864 1.505257 2.567099 3.838351 15 H 4.150222 2.852724 2.162146 3.222510 4.413413 16 H 4.094612 2.750078 2.178083 3.352338 4.522240 17 C 4.302155 3.818523 2.543906 1.490511 2.483747 18 H 4.791736 4.540068 3.392004 2.151876 2.644896 19 H 4.775240 4.333151 3.113007 2.136351 2.936695 6 7 8 9 10 6 C 0.000000 7 H 2.161785 0.000000 8 H 3.401617 2.477070 0.000000 9 H 2.150268 4.301146 4.963964 0.000000 10 H 1.088792 2.490958 4.300757 2.475978 0.000000 11 O 3.533751 5.059939 4.514556 2.687904 4.359215 12 O 2.126222 2.682242 2.104753 3.153563 3.156377 13 S 2.234677 3.770127 3.790960 2.066291 3.024784 14 C 4.310909 4.635160 2.651802 4.726090 5.399452 15 H 4.786454 4.908931 2.817947 5.305780 5.849903 16 H 4.820162 4.809714 2.602885 5.453441 5.886698 17 C 3.777444 5.390305 4.703277 2.669605 4.639125 18 H 4.013007 5.856781 5.493814 2.431722 4.702093 19 H 4.206051 5.840160 5.196935 2.985227 5.002411 11 12 13 14 15 11 O 0.000000 12 O 2.581021 0.000000 13 S 1.464034 1.687152 0.000000 14 C 3.239659 2.502989 3.486375 0.000000 15 H 4.182930 3.248901 4.367069 1.111972 0.000000 16 H 3.725110 2.780222 3.891209 1.111018 1.813962 17 C 1.467845 3.081992 2.391175 3.052359 3.699297 18 H 2.281579 3.866777 2.991214 4.022003 4.509700 19 H 0.936261 3.377585 2.316102 3.546971 4.389920 16 17 18 19 16 H 0.000000 17 C 3.894508 0.000000 18 H 4.939903 1.108165 0.000000 19 H 4.153094 1.109549 1.773242 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147018 -0.433156 0.101091 2 6 0 -1.635429 0.858747 -0.004572 3 6 0 -0.271461 1.114733 0.223272 4 6 0 0.584249 0.054472 0.565333 5 6 0 0.056874 -1.247642 0.671595 6 6 0 -1.295713 -1.490919 0.442151 7 1 0 -3.204187 -0.619005 -0.078243 8 1 0 -2.302281 1.680458 -0.265089 9 1 0 0.713440 -2.074067 0.939033 10 1 0 -1.690732 -2.501738 0.529740 11 8 0 1.808099 -0.157288 -0.594755 12 8 0 -0.729961 0.308380 -0.539311 13 16 0 0.509424 -0.825733 -0.694857 14 6 0 0.174303 2.548457 0.115911 15 1 0 -0.231546 3.146836 0.960725 16 1 0 -0.139924 3.007951 -0.845591 17 6 0 2.045066 0.235503 0.799566 18 1 0 2.408754 -0.455266 1.586077 19 1 0 2.605349 -0.023349 -0.122486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9582998 1.6028133 1.0727387 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.057275540762 -0.818545767575 0.191034103565 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.090512899497 1.622796641443 -0.008639795703 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 -0.512987006047 2.106539480957 0.421922348710 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 1.104071082006 0.102936918272 1.068325277176 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.107476752479 -2.357700977732 1.269130434813 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 -2.448543288296 -2.817428269686 0.835543566079 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.055035915063 -1.169750221805 -0.147857000837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.350680956594 3.175604806456 -0.500945186390 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.348206832262 -3.919418555776 1.774515289062 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.195019708547 -4.727600153056 1.001062665689 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 O11 Shell 11 SP 6 bf 29 - 32 3.416812125777 -0.297230342072 -1.123923915120 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 O12 Shell 12 SP 6 bf 33 - 36 -1.379425689353 0.582753735662 -1.019150706266 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 S13 Shell 13 SPD 6 bf 37 - 45 0.962672071587 -1.560409209690 -1.313090071481 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 C14 Shell 14 SP 6 bf 46 - 49 0.329385812755 4.815885744213 0.219040957348 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -0.437559072572 5.946658520115 1.815506326830 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -0.264417603872 5.684203860483 -1.597934736152 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 C17 Shell 17 SP 6 bf 52 - 55 3.864614998857 0.445035350140 1.510960500143 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 H18 Shell 18 S 6 bf 56 - 56 4.551886096656 -0.860328793947 2.997250471370 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 4.923396221974 -0.044123976348 -0.231464067568 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 385.1026246530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 1.20785699302 A.U. after 31 cycles NFock= 30 Conv=0.73D-08 -V/T= 1.0335 ********************************************************************** 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 -- -1.58743 -1.44130 -1.24992 -1.11049 -0.99651 Alpha occ. eigenvalues -- -0.97163 -0.92238 -0.89409 -0.79796 -0.76131 Alpha occ. eigenvalues -- -0.71464 -0.67441 -0.66868 -0.63130 -0.61398 Alpha occ. eigenvalues -- -0.57409 -0.54940 -0.53564 -0.52062 -0.47918 Alpha occ. eigenvalues -- -0.46700 -0.45148 -0.43233 -0.41142 -0.37257 Alpha occ. eigenvalues -- -0.36316 -0.34894 -0.32887 -0.22394 Alpha virt. eigenvalues -- -0.04423 -0.01862 -0.00937 0.01782 0.05174 Alpha virt. eigenvalues -- 0.07356 0.08665 0.10312 0.11279 0.13014 Alpha virt. eigenvalues -- 0.14350 0.14757 0.15793 0.16547 0.17158 Alpha virt. eigenvalues -- 0.17705 0.19757 0.20122 0.20295 0.20557 Alpha virt. eigenvalues -- 0.20611 0.21339 0.21859 0.22636 0.23441 Alpha virt. eigenvalues -- 0.25790 0.29201 0.31688 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.58743 -1.44130 -1.24992 -1.11049 -0.99651 1 1 C 1S 0.10014 -0.09885 -0.03902 0.44143 -0.07075 2 1PX 0.09035 -0.05383 -0.03753 0.11083 -0.00398 3 1PY 0.03816 -0.07074 0.07036 0.03110 -0.02401 4 1PZ -0.00830 0.01923 -0.01560 -0.01862 0.05203 5 2 C 1S 0.22062 -0.27776 0.14075 0.25809 0.01924 6 1PX 0.18565 -0.16288 0.07401 -0.12288 0.05196 7 1PY -0.09422 0.07704 0.02071 -0.19915 0.10994 8 1PZ -0.03839 0.07136 -0.05459 -0.02144 0.09889 9 3 C 1S 0.28956 -0.16767 0.08653 -0.23039 0.27237 10 1PX -0.06472 0.16912 -0.07085 -0.10701 0.04950 11 1PY -0.19661 0.05381 0.03528 0.05778 0.01363 12 1PZ -0.10434 0.09120 -0.05967 0.09927 0.07512 13 4 C 1S 0.31286 0.21485 -0.08702 -0.11404 0.27337 14 1PX -0.07812 0.12689 0.15676 0.05330 0.00157 15 1PY -0.05377 -0.12142 0.12547 -0.12843 0.06762 16 1PZ -0.13829 -0.07982 0.00991 0.10244 0.12330 17 5 C 1S 0.23298 0.18291 -0.32087 0.20429 0.18531 18 1PX 0.01867 0.08962 0.04203 -0.09804 0.00244 19 1PY 0.10718 0.04236 -0.03679 -0.05493 0.04328 20 1PZ -0.09887 -0.07225 0.10697 -0.02332 0.06878 21 6 C 1S 0.10123 0.00922 -0.19750 0.34383 0.06372 22 1PX 0.05717 0.04740 -0.09987 -0.01016 0.06366 23 1PY 0.06402 -0.02355 -0.03442 0.10517 -0.01438 24 1PZ -0.02099 0.00304 0.01947 -0.04031 0.04560 25 7 H 1S 0.01199 -0.01964 -0.00657 0.14548 -0.03146 26 8 H 1S 0.03222 -0.06022 0.04820 0.07748 0.01909 27 9 H 1S 0.06153 0.07790 -0.09461 0.08418 0.08094 28 10 H 1S 0.01563 0.00557 -0.05656 0.11176 0.02603 29 11 O 1S 0.17117 0.39095 0.55134 0.12198 -0.29923 30 1PX -0.09727 -0.08491 0.13753 0.15796 0.29241 31 1PY -0.02170 -0.05006 0.03118 -0.00723 0.17900 32 1PZ 0.06933 0.13203 0.14876 0.07908 0.26779 33 12 O 1S 0.48577 -0.38959 0.09912 -0.09818 -0.24052 34 1PX 0.05332 0.16533 -0.12125 -0.40067 0.07929 35 1PY 0.05904 -0.18058 0.21808 -0.14961 0.13936 36 1PZ 0.18400 -0.11990 0.01673 0.01983 0.17140 37 13 S 1S 0.36124 0.33942 -0.21965 -0.04610 -0.30216 38 1PX -0.03063 0.14286 0.21602 -0.02935 -0.14816 39 1PY 0.12858 0.05100 0.07449 -0.16149 -0.09997 40 1PZ 0.18472 0.14930 -0.12364 0.05290 0.14278 41 1D 0 0.00718 0.00327 -0.02988 0.01644 0.06233 42 1D+1 -0.00971 0.00930 0.03023 -0.00681 0.00500 43 1D-1 0.01536 0.00561 0.01232 -0.02147 0.01742 44 1D+2 0.00192 0.01473 0.01275 0.02232 -0.05415 45 1D-2 0.00438 0.02520 0.02124 0.01737 -0.03480 46 14 C 1S 0.02034 -0.01839 0.03579 -0.07394 0.12656 47 1PX -0.01103 0.02325 -0.01559 0.00681 -0.02443 48 1PY -0.03394 0.01673 -0.02281 0.05694 -0.06968 49 1PZ -0.00665 0.00663 -0.00544 0.00848 0.01465 50 15 H 1S 0.00394 -0.00675 0.01169 -0.01740 0.05104 51 16 H 1S 0.01058 -0.01245 0.01736 -0.02702 0.04214 52 17 C 1S 0.08767 0.18639 0.22445 0.08513 0.33034 53 1PX -0.05664 -0.05915 0.02747 0.05375 -0.02241 54 1PY -0.03008 -0.06362 -0.04500 -0.04429 -0.03112 55 1PZ -0.05323 -0.10520 -0.16106 -0.04337 -0.02455 56 18 H 1S 0.02597 0.05928 0.06098 0.04451 0.14574 57 19 H 1S 0.06491 0.16909 0.30543 0.13472 0.16624 6 7 8 9 10 O O O O O Eigenvalues -- -0.97163 -0.92238 -0.89409 -0.79796 -0.76131 1 1 C 1S -0.07432 0.35814 -0.19888 -0.13299 -0.00664 2 1PX 0.04954 0.01127 0.04558 0.08886 0.01069 3 1PY -0.13645 -0.14893 -0.17018 0.16669 0.18771 4 1PZ -0.01552 0.07434 0.06539 0.04324 -0.07362 5 2 C 1S -0.34986 -0.05782 -0.10503 0.03019 0.14719 6 1PX 0.04108 -0.07987 0.16204 0.01884 -0.15519 7 1PY -0.12787 -0.06261 0.17444 -0.08902 0.04842 8 1PZ -0.06937 0.17233 0.01972 0.18143 0.02096 9 3 C 1S -0.23470 0.22005 0.14312 -0.03627 0.08227 10 1PX 0.09050 0.16019 -0.07977 -0.07850 0.03960 11 1PY -0.15724 -0.06208 0.09820 -0.26363 0.21402 12 1PZ -0.07735 0.08309 -0.08243 0.15806 0.04643 13 4 C 1S -0.08222 0.10020 -0.26835 0.03886 -0.12299 14 1PX 0.00293 -0.13297 -0.15681 -0.28617 -0.15532 15 1PY 0.01425 0.25437 0.01043 -0.04985 -0.00210 16 1PZ -0.00449 -0.09765 0.00318 0.04961 -0.08606 17 5 C 1S -0.04368 -0.25914 0.25036 0.07622 -0.02584 18 1PX -0.11404 -0.22316 -0.20224 -0.00674 -0.00621 19 1PY -0.01105 0.10426 -0.22467 0.15371 0.06658 20 1PZ -0.00475 0.02109 -0.01609 0.03497 -0.18962 21 6 C 1S 0.10322 0.27285 0.34899 -0.21596 -0.23734 22 1PX 0.01093 -0.19822 0.15234 0.13996 0.12689 23 1PY 0.00067 0.11105 -0.13136 0.11188 0.11097 24 1PZ -0.02667 -0.03469 0.05270 0.04693 -0.08045 25 7 H 1S -0.04322 0.16601 -0.10108 -0.13514 -0.01925 26 8 H 1S -0.19191 -0.03686 -0.03319 -0.06160 0.14984 27 9 H 1S -0.04866 -0.21701 0.13984 -0.03111 -0.08656 28 10 H 1S 0.04201 0.10860 0.19535 -0.18642 -0.20376 29 11 O 1S -0.01867 0.13725 0.29509 0.19528 0.02319 30 1PX 0.28415 -0.05564 0.15562 0.19552 0.28343 31 1PY 0.15517 0.09306 -0.05367 -0.01442 0.09765 32 1PZ 0.13371 -0.07775 -0.15368 -0.12196 -0.01476 33 12 O 1S 0.43314 -0.18026 -0.02788 -0.16787 0.01993 34 1PX 0.17644 0.24690 0.11982 -0.00015 0.04277 35 1PY -0.26635 -0.13829 0.19244 -0.11188 -0.28647 36 1PZ -0.15793 0.14468 0.03031 0.37845 -0.12551 37 13 S 1S -0.11402 -0.07183 -0.00265 -0.13342 0.19752 38 1PX -0.26437 -0.02779 0.01341 0.01024 -0.25623 39 1PY 0.05573 0.20337 -0.12766 -0.03286 -0.02332 40 1PZ -0.04519 -0.11260 -0.03285 0.04880 -0.00840 41 1D 0 -0.00945 -0.04316 -0.01984 0.02006 0.01397 42 1D+1 0.00345 -0.01375 -0.03652 -0.04135 -0.02019 43 1D-1 0.00230 0.03776 -0.04461 0.01183 -0.01487 44 1D+2 -0.01147 0.00146 0.01343 0.00895 -0.01112 45 1D-2 -0.06366 -0.00439 0.01695 -0.01476 -0.05339 46 14 C 1S -0.17446 0.08901 0.13123 -0.33403 0.38087 47 1PX 0.06347 0.00554 -0.04735 0.05489 -0.07171 48 1PY 0.06413 -0.05720 -0.03463 0.03271 0.00197 49 1PZ -0.01012 0.01666 -0.01221 0.03073 0.00486 50 15 H 1S -0.07953 0.03241 0.05436 -0.14727 0.20142 51 16 H 1S -0.07392 0.02078 0.06543 -0.17800 0.19605 52 17 C 1S 0.14792 -0.08261 -0.22675 -0.22168 -0.09933 53 1PX 0.09169 -0.02955 0.12656 0.06671 0.14758 54 1PY -0.01126 0.07810 0.02530 0.01983 0.04607 55 1PZ -0.07533 -0.04649 -0.05506 -0.04925 -0.10310 56 18 H 1S 0.05439 -0.08738 -0.10659 -0.11849 -0.08293 57 19 H 1S 0.19505 -0.01482 0.07413 0.05652 0.15260 11 12 13 14 15 O O O O O Eigenvalues -- -0.71464 -0.67441 -0.66868 -0.63130 -0.61398 1 1 C 1S 0.19454 -0.16226 -0.19150 -0.00959 -0.08499 2 1PX -0.32406 0.06460 0.22043 0.02858 0.08798 3 1PY 0.01959 0.19647 0.01836 -0.18781 -0.17217 4 1PZ 0.01659 -0.03556 0.03965 -0.01690 0.09030 5 2 C 1S 0.15837 0.22158 0.15396 -0.09379 0.07299 6 1PX -0.25041 -0.21291 0.04800 0.19497 -0.03117 7 1PY 0.22093 0.12157 0.13259 0.00223 0.28914 8 1PZ 0.04398 -0.09805 0.11050 -0.05547 -0.06523 9 3 C 1S -0.02429 -0.06028 0.01371 -0.05105 -0.14283 10 1PX -0.10080 0.06913 -0.15308 -0.09366 -0.17322 11 1PY -0.13787 -0.03068 -0.01619 0.06221 0.04958 12 1PZ -0.20492 0.01349 0.04725 -0.05286 -0.08422 13 4 C 1S -0.12084 0.12109 -0.16762 -0.04200 0.10486 14 1PX -0.06642 0.09850 0.08242 0.06591 -0.06615 15 1PY -0.07153 0.11522 0.11985 -0.13039 -0.39524 16 1PZ -0.11867 -0.09620 -0.11635 -0.19563 0.10404 17 5 C 1S 0.00493 0.07719 -0.25855 -0.12401 0.00384 18 1PX 0.11613 -0.23670 -0.23849 0.11030 -0.12481 19 1PY -0.07854 -0.08871 -0.03494 0.10006 0.50710 20 1PZ -0.06859 0.07466 -0.27528 -0.24754 0.10743 21 6 C 1S -0.05318 0.10422 0.12875 0.00712 0.13350 22 1PX -0.08944 0.23907 0.04933 -0.17789 -0.08667 23 1PY -0.08343 -0.13631 -0.05630 0.01054 0.12655 24 1PZ 0.00023 0.08389 -0.07725 -0.12430 0.05925 25 7 H 1S 0.28286 -0.13495 -0.23708 -0.00557 -0.09000 26 8 H 1S 0.23972 0.24447 0.09274 -0.11628 0.19413 27 9 H 1S 0.06265 -0.00474 -0.24546 -0.14011 -0.28436 28 10 H 1S 0.04015 0.08079 0.07662 0.02591 0.01567 29 11 O 1S -0.07543 0.06158 -0.16758 -0.10103 0.04785 30 1PX 0.17560 -0.19158 -0.07802 0.01380 0.04306 31 1PY 0.01232 0.39697 -0.11206 0.12568 -0.08994 32 1PZ 0.03739 0.09105 0.09461 0.39324 -0.05128 33 12 O 1S -0.03970 -0.00216 -0.13270 -0.10445 0.02538 34 1PX 0.37448 -0.05533 -0.01201 -0.15401 0.04539 35 1PY 0.23090 -0.03190 -0.06223 0.14641 0.06864 36 1PZ -0.06392 -0.18343 0.15279 0.10615 -0.15935 37 13 S 1S 0.11055 -0.13261 0.31311 0.02794 -0.14905 38 1PX -0.06774 -0.11670 -0.03591 -0.03482 -0.00469 39 1PY -0.03756 0.19859 -0.08137 -0.12526 0.17513 40 1PZ 0.01553 -0.00393 -0.09141 0.20185 0.03533 41 1D 0 0.02117 -0.01069 -0.03780 0.05690 0.04449 42 1D+1 0.00449 0.00994 -0.00541 0.03150 -0.00932 43 1D-1 -0.00813 0.01595 0.00695 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1S 0.00000 1.75583 38 1PX 0.00000 0.00000 0.70370 39 1PY 0.00000 0.00000 0.00000 0.89872 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.07059 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 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.07199 42 1D+1 0.00000 0.03743 43 1D-1 0.00000 0.00000 0.08025 44 1D+2 0.00000 0.00000 0.00000 0.07787 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.07202 46 14 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.20004 47 1PX 0.00000 1.47199 48 1PY 0.00000 0.00000 0.89068 49 1PZ 0.00000 0.00000 0.00000 1.11848 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.87975 52 17 C 1S 0.00000 1.25700 53 1PX 0.00000 0.00000 1.00110 54 1PY 0.00000 0.00000 0.00000 1.12881 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.68374 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 0.91117 57 19 H 1S 0.00000 0.65187 Gross orbital populations: 1 1 1 C 1S 1.11604 2 1PX 1.03654 3 1PY 0.96744 4 1PZ 0.92052 5 2 C 1S 1.06095 6 1PX 0.99026 7 1PY 1.03497 8 1PZ 1.12222 9 3 C 1S 1.02639 10 1PX 0.83561 11 1PY 0.94557 12 1PZ 0.76282 13 4 C 1S 1.09883 14 1PX 1.11417 15 1PY 1.04934 16 1PZ 1.24872 17 5 C 1S 1.05386 18 1PX 1.07375 19 1PY 1.08895 20 1PZ 1.18782 21 6 C 1S 1.08420 22 1PX 0.95581 23 1PY 1.07757 24 1PZ 1.15877 25 7 H 1S 0.85938 26 8 H 1S 0.80161 27 9 H 1S 0.80301 28 10 H 1S 0.83610 29 11 O 1S 1.76151 30 1PX 1.52269 31 1PY 1.70034 32 1PZ 1.51607 33 12 O 1S 1.67679 34 1PX 1.36549 35 1PY 1.52777 36 1PZ 1.79258 37 13 S 1S 1.75583 38 1PX 0.70370 39 1PY 0.89872 40 1PZ 1.07059 41 1D 0 0.07199 42 1D+1 0.03743 43 1D-1 0.08025 44 1D+2 0.07787 45 1D-2 0.07202 46 14 C 1S 1.20004 47 1PX 1.47199 48 1PY 0.89068 49 1PZ 1.11848 50 15 H 1S 0.86250 51 16 H 1S 0.87975 52 17 C 1S 1.25700 53 1PX 1.00110 54 1PY 1.12881 55 1PZ 0.68374 56 18 H 1S 0.91117 57 19 H 1S 0.65187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.040538 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.208391 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.570394 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.511068 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.404376 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.276350 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859379 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.801614 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.803008 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.836102 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.500620 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.362633 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.768407 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.681191 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862496 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.879747 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.070647 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911173 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.651865 Mulliken charges: 1 1 C -0.040538 2 C -0.208391 3 C 0.429606 4 C -0.511068 5 C -0.404376 6 C -0.276350 7 H 0.140621 8 H 0.198386 9 H 0.196992 10 H 0.163898 11 O -0.500620 12 O -0.362633 13 S 1.231593 14 C -0.681191 15 H 0.137504 16 H 0.120253 17 C -0.070647 18 H 0.088827 19 H 0.348135 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100082 2 C -0.010005 3 C 0.429606 4 C -0.511068 5 C -0.207384 6 C -0.112452 11 O -0.152485 12 O -0.362633 13 S 1.231593 14 C -0.423435 17 C 0.018180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8637 Y= -8.1225 Z= -2.8867 Tot= 8.6634 N-N= 3.851026246530D+02 E-N=-6.915556851670D+02 KE=-3.604455255027D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.587434 -1.379315 2 O -1.441301 -1.216577 3 O -1.249921 -1.074185 4 O -1.110489 -1.011779 5 O -0.996514 -0.855469 6 O -0.971629 -0.831478 7 O -0.922383 -0.839977 8 O -0.894087 -0.827865 9 O -0.797957 -0.737500 10 O -0.761310 -0.709906 11 O -0.714639 -0.646743 12 O -0.674408 -0.591928 13 O -0.668678 -0.644090 14 O -0.631295 -0.543411 15 O -0.613984 -0.558013 16 O -0.574086 -0.488038 17 O -0.549399 -0.491123 18 O -0.535636 -0.392479 19 O -0.520618 -0.471317 20 O -0.479177 -0.449249 21 O -0.467004 -0.434464 22 O -0.451475 -0.408067 23 O -0.432329 -0.415985 24 O -0.411425 -0.462388 25 O -0.372565 -0.289349 26 O -0.363165 -0.301377 27 O -0.348938 -0.292053 28 O -0.328868 -0.312791 29 O -0.223937 -0.345359 30 V -0.044230 -0.175935 31 V -0.018618 -0.223069 32 V -0.009367 -0.200636 33 V 0.017816 -0.206336 34 V 0.051745 -0.141955 35 V 0.073557 -0.182448 36 V 0.086654 -0.160279 37 V 0.103116 -0.184860 38 V 0.112787 -0.219374 39 V 0.130139 -0.175580 40 V 0.143503 -0.219489 41 V 0.147569 -0.186290 42 V 0.157927 -0.219407 43 V 0.165467 -0.203468 44 V 0.171582 -0.205087 45 V 0.177049 -0.214775 46 V 0.197570 -0.210252 47 V 0.201223 -0.245067 48 V 0.202950 -0.247479 49 V 0.205567 -0.206510 50 V 0.206110 -0.209283 51 V 0.213394 -0.168266 52 V 0.218595 -0.163640 53 V 0.226365 -0.108127 54 V 0.234412 -0.100793 55 V 0.257898 -0.062776 56 V 0.292012 -0.250705 57 V 0.316878 -0.266363 Total kinetic energy from orbitals=-3.604455255027D+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 -0.159281282 -0.070897180 0.106043162 2 6 -0.204582740 0.301583709 0.319450980 3 6 0.481583228 0.121723555 0.206834058 4 6 0.256922427 -0.026888901 0.359750322 5 6 -0.104069514 -0.233378124 0.182870090 6 6 -0.121414695 0.034776714 0.074030840 7 1 -0.004180560 -0.000738637 -0.001379751 8 1 -0.000093336 0.014275642 -0.005333772 9 1 -0.002530819 -0.037261260 0.040928464 10 1 -0.000200658 0.000221641 0.000919201 11 8 0.049769597 -0.036445796 -0.291411857 12 8 -0.146557270 0.037022078 -0.601742414 13 16 -0.208700423 -0.001635989 -0.460568487 14 6 -0.069420470 0.011426003 0.007558036 15 1 0.008319392 -0.015283174 -0.020944371 16 1 0.017331526 -0.019670300 0.006708160 17 6 0.024792297 -0.000890432 0.191270586 18 1 -0.000767968 -0.001968242 -0.006361344 19 1 0.183081267 -0.075971307 -0.108621902 ------------------------------------------------------------------- Cartesian Forces: Max 0.601742414 RMS 0.173196355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.631995041 RMS 0.165721614 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00696 0.00891 0.01733 0.01766 0.02132 Eigenvalues --- 0.02154 0.02179 0.02318 0.03380 0.03521 Eigenvalues --- 0.03967 0.03994 0.04923 0.05573 0.08434 Eigenvalues --- 0.11027 0.11180 0.11968 0.14322 0.15181 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18832 0.20797 0.21409 0.24986 Eigenvalues --- 0.24994 0.27442 0.31832 0.32392 0.32493 Eigenvalues --- 0.32648 0.32795 0.33394 0.34830 0.34947 Eigenvalues --- 0.34953 0.35015 0.37195 0.39637 0.42718 Eigenvalues --- 0.43021 0.44547 0.46410 0.69906 0.89936 Eigenvalues --- 0.96499 RFO step: Lambda=-1.54071255D+00 EMin= 6.96412185D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.09733730 RMS(Int)= 0.00472775 Iteration 2 RMS(Cart)= 0.00676610 RMS(Int)= 0.00066054 Iteration 3 RMS(Cart)= 0.00003824 RMS(Int)= 0.00066015 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00066015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63337 0.13996 0.00000 0.02723 0.02751 2.66088 R2 2.64555 0.00130 0.00000 -0.00244 -0.00223 2.64332 R3 2.05651 0.00315 0.00000 0.00068 0.00068 2.05719 R4 2.65764 0.38600 0.00000 0.07792 0.07844 2.73607 R5 2.05951 0.01359 0.00000 0.00294 0.00294 2.06246 R6 2.24291 0.56164 0.00000 0.09026 0.08975 2.33266 R7 2.65464 0.20981 0.00000 0.03941 0.03904 2.69368 R8 2.84452 -0.04852 0.00000 -0.01068 -0.01068 2.83384 R9 2.66238 0.41962 0.00000 0.08455 0.08367 2.74605 R10 2.81666 0.19998 0.00000 0.04366 0.04366 2.86032 R11 2.63298 0.18086 0.00000 0.03548 0.03542 2.66840 R12 2.05762 0.03279 0.00000 0.00710 0.00710 2.06472 R13 2.83459 0.63200 0.00000 0.11296 0.11383 2.94842 R14 2.05752 0.00011 0.00000 0.00002 0.00002 2.05754 R15 2.76662 0.11191 0.00000 0.01877 0.01877 2.78540 R16 3.18825 0.18007 0.00000 0.04500 0.04484 3.23309 R17 2.10132 -0.02288 0.00000 -0.00502 -0.00502 2.09630 R18 2.09952 -0.02194 0.00000 -0.00481 -0.00481 2.09471 R19 2.09413 -0.00112 0.00000 -0.00025 -0.00025 2.09388 R20 2.09674 0.13217 0.00000 0.02897 0.02897 2.12572 A1 2.08943 -0.01193 0.00000 -0.00548 -0.00614 2.08329 A2 2.09724 0.00851 0.00000 0.00335 0.00368 2.10091 A3 2.09651 0.00335 0.00000 0.00211 0.00243 2.09894 A4 2.10891 0.06846 0.00000 0.01804 0.01763 2.12653 A5 2.08573 -0.00665 0.00000 -0.00318 -0.00363 2.08210 A6 1.45488 -0.15685 0.00000 -0.03634 -0.03753 1.41735 A7 2.08854 -0.06211 0.00000 -0.01494 -0.01473 2.07381 A8 0.94900 0.40322 0.00000 0.09770 0.09866 1.04766 A9 2.35847 -0.07213 0.00000 -0.01679 -0.01788 2.34059 A10 2.08616 -0.07001 0.00000 -0.01592 -0.01530 2.07086 A11 2.03647 0.04028 0.00000 0.00916 0.00884 2.04531 A12 2.16020 0.02965 0.00000 0.00675 0.00645 2.16665 A13 2.08049 -0.05600 0.00000 -0.01325 -0.01407 2.06642 A14 2.14552 -0.04998 0.00000 -0.01120 -0.01080 2.13472 A15 2.05699 0.10661 0.00000 0.02461 0.02499 2.08199 A16 2.10870 -0.00869 0.00000 0.00125 0.00228 2.11098 A17 2.08781 0.01458 0.00000 0.00259 0.00098 2.08879 A18 1.11341 0.50686 0.00000 0.12249 0.12299 1.23641 A19 2.08667 -0.00643 0.00000 -0.00397 -0.00457 2.08210 A20 1.76397 -0.27706 0.00000 -0.06762 -0.06849 1.69549 A21 1.82896 -0.02154 0.00000 -0.00197 -0.00259 1.82637 A22 2.09268 0.07850 0.00000 0.01544 0.01443 2.10711 A23 2.09490 -0.03980 0.00000 -0.00785 -0.00735 2.08754 A24 2.09561 -0.03876 0.00000 -0.00761 -0.00712 2.08849 A25 2.72299 -0.06601 0.00000 -0.01718 -0.01885 2.70414 A26 1.91109 0.29495 0.00000 0.07127 0.07128 1.98237 A27 1.45399 -0.11101 0.00000 -0.02010 -0.01892 1.43506 A28 1.91603 0.09615 0.00000 0.02186 0.02188 1.93790 A29 1.92867 0.01367 0.00000 0.00340 0.00339 1.93205 A30 1.95185 0.02090 0.00000 0.00514 0.00513 1.95697 A31 1.90892 0.00052 0.00000 0.00033 0.00031 1.90923 A32 1.93636 -0.03490 0.00000 -0.00803 -0.00828 1.92808 A33 1.91344 0.33957 0.00000 0.08210 0.08187 1.99531 A34 1.85319 -0.08076 0.00000 -0.01868 -0.01913 1.83407 D1 0.00341 -0.13396 0.00000 -0.03470 -0.03509 -0.03168 D2 -3.13594 0.02079 0.00000 0.00460 0.00450 -3.13144 D3 0.72244 0.22768 0.00000 0.05341 0.05361 0.77605 D4 -3.14084 -0.16619 0.00000 -0.04131 -0.04152 3.10083 D5 0.00300 -0.01145 0.00000 -0.00200 -0.00193 0.00107 D6 -2.42181 0.19544 0.00000 0.04680 0.04718 -2.37463 D7 -0.00194 -0.00687 0.00000 -0.00163 -0.00134 -0.00328 D8 3.13763 -0.04323 0.00000 -0.00898 -0.00867 3.12896 D9 -3.14088 0.02534 0.00000 0.00497 0.00508 -3.13580 D10 -0.00132 -0.01101 0.00000 -0.00238 -0.00225 -0.00357 D11 -0.00318 0.12143 0.00000 0.03147 0.03105 0.02787 D12 -3.11713 0.12366 0.00000 0.03161 0.03127 -3.08587 D13 3.13616 -0.03350 0.00000 -0.00789 -0.00835 3.12782 D14 0.02221 -0.03126 0.00000 -0.00774 -0.00813 0.01408 D15 -0.93865 -0.02222 0.00000 -0.00435 -0.00279 -0.94144 D16 2.23058 -0.01998 0.00000 -0.00420 -0.00257 2.22801 D17 -0.93166 -0.17352 0.00000 -0.04265 -0.04217 -0.97383 D18 1.44039 -0.25423 0.00000 -0.06190 -0.06035 1.38004 D19 -3.12834 0.05990 0.00000 0.01399 0.01370 -3.11464 D20 0.00148 0.03054 0.00000 0.00774 0.00833 0.00980 D21 3.12225 0.06867 0.00000 0.01745 0.01791 3.14016 D22 3.11336 0.02815 0.00000 0.00758 0.00810 3.12146 D23 -0.04905 0.06627 0.00000 0.01729 0.01768 -0.03137 D24 1.21665 0.01087 0.00000 0.00305 0.00303 1.21968 D25 -0.91433 -0.01394 0.00000 -0.00333 -0.00337 -0.91770 D26 -1.89601 0.01494 0.00000 0.00360 0.00364 -1.89237 D27 2.25620 -0.00988 0.00000 -0.00279 -0.00277 2.25343 D28 -0.00005 -0.17142 0.00000 -0.04408 -0.04399 -0.04404 D29 -3.13864 0.03680 0.00000 0.00811 0.00840 -3.13024 D30 1.52626 -0.20635 0.00000 -0.05510 -0.05436 1.47189 D31 -3.12188 -0.20586 0.00000 -0.05289 -0.05287 3.10844 D32 0.02272 0.00236 0.00000 -0.00071 -0.00048 0.02224 D33 -1.59557 -0.24080 0.00000 -0.06392 -0.06324 -1.65881 D34 2.54594 -0.04475 0.00000 -0.01133 -0.01153 2.53441 D35 -1.69596 0.04300 0.00000 0.01117 0.01132 -1.68464 D36 -0.61621 -0.00890 0.00000 -0.00216 -0.00231 -0.61852 D37 1.42508 0.07884 0.00000 0.02033 0.02054 1.44562 D38 0.00027 0.16020 0.00000 0.04119 0.04112 0.04140 D39 -3.13929 0.19657 0.00000 0.04854 0.04846 -3.09083 D40 3.13886 -0.04785 0.00000 -0.01095 -0.01106 3.12780 D41 -0.00070 -0.01148 0.00000 -0.00360 -0.00372 -0.00442 D42 -1.15107 -0.27424 0.00000 -0.06325 -0.06260 -1.21367 D43 1.99255 -0.23786 0.00000 -0.05590 -0.05526 1.93729 D44 0.77964 0.07800 0.00000 0.01826 0.02017 0.79981 D45 -1.11680 0.01435 0.00000 0.00209 0.00352 -1.11327 D46 2.85745 0.16904 0.00000 0.04430 0.04272 2.90018 D47 0.96102 0.10539 0.00000 0.02813 0.02608 0.98709 D48 -1.24657 0.02586 0.00000 0.00806 0.00771 -1.23886 D49 3.14018 -0.03779 0.00000 -0.00811 -0.00893 3.13124 D50 -0.01256 -0.06792 0.00000 -0.01733 -0.01663 -0.02919 D51 -1.90373 -0.34320 0.00000 -0.08614 -0.08613 -1.98986 Item Value Threshold Converged? Maximum Force 0.631995 0.000450 NO RMS Force 0.165722 0.000300 NO Maximum Displacement 0.637373 0.001800 NO RMS Displacement 0.100905 0.001200 NO Predicted change in Energy=-6.098930D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.024647 0.611916 0.028925 2 6 0 -1.871850 1.410245 -0.099171 3 6 0 -0.565080 0.832808 -0.334205 4 6 0 -0.457677 -0.581909 -0.471702 5 6 0 -1.669373 -1.378980 -0.381646 6 6 0 -2.917009 -0.775707 -0.110776 7 1 0 -3.989396 1.068526 0.243071 8 1 0 -1.955458 2.491951 0.019524 9 1 0 -1.609859 -2.466097 -0.473364 10 1 0 -3.803778 -1.397826 -0.000760 11 8 0 -0.148855 -1.008870 -2.381140 12 8 0 -1.692407 0.663313 -1.065406 13 16 0 -1.511224 -0.850760 -1.841203 14 6 0 0.601585 1.773851 -0.380479 15 1 0 0.812179 2.187131 0.627205 16 1 0 0.437966 2.606975 -1.093108 17 6 0 0.866052 -1.272375 -0.720767 18 1 0 0.893048 -2.254744 -0.208943 19 1 0 1.073451 -1.500157 -1.802644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408076 0.000000 3 C 2.496022 1.447868 0.000000 4 C 2.874923 2.471304 1.425435 0.000000 5 C 2.443155 2.810794 2.472593 1.453148 0.000000 6 C 1.398785 2.422989 2.858113 2.493219 1.412057 7 H 1.088619 2.172074 3.480625 3.963317 3.429733 8 H 2.162819 1.091406 2.193406 3.454456 3.902165 9 H 3.424629 3.903163 3.463192 2.208549 1.092601 10 H 2.155688 3.409882 3.946654 3.476190 2.168206 11 O 4.087242 3.745426 2.784774 1.980813 2.539081 12 O 1.724838 1.234390 1.354345 1.851383 2.153838 13 S 2.815537 2.876955 2.449619 1.748650 1.560235 14 C 3.829787 2.515795 1.499604 2.584563 3.885562 15 H 4.190522 2.887072 2.157624 3.238474 4.460160 16 H 4.150772 2.784838 2.174788 3.370060 4.564525 17 C 4.387497 3.883161 2.574755 1.513617 2.560224 18 H 4.860315 4.592260 3.416842 2.166074 2.713446 19 H 4.960837 4.477394 3.206840 2.226867 3.091440 6 7 8 9 10 6 C 0.000000 7 H 2.162503 0.000000 8 H 3.408687 2.492592 0.000000 9 H 2.167378 4.320768 4.994459 0.000000 10 H 1.088805 2.485317 4.306630 2.485526 0.000000 11 O 3.587701 5.094293 4.613323 2.810277 4.379037 12 O 2.117014 2.674410 2.142472 3.185990 3.136822 13 S 2.230749 3.764199 3.851411 2.118968 2.990370 14 C 4.353560 4.686513 2.685915 4.782914 5.441594 15 H 4.819737 4.945094 2.849913 5.360042 5.878207 16 H 4.864501 4.873781 2.641905 5.505790 5.934985 17 C 3.863977 5.475781 4.762258 2.759767 4.726676 18 H 4.088242 5.923403 5.540515 2.525694 4.778894 19 H 4.394430 6.034526 5.332121 3.146455 5.200444 11 12 13 14 15 11 O 0.000000 12 O 2.628670 0.000000 13 S 1.473968 1.710879 0.000000 14 C 3.508467 2.639094 3.672365 0.000000 15 H 4.493123 3.385248 4.551926 1.109314 0.000000 16 H 3.883004 2.883934 4.039173 1.108471 1.809912 17 C 1.963749 3.226666 2.661688 3.076561 3.713235 18 H 2.712233 3.991637 3.227379 4.042766 4.520613 19 H 1.438767 3.588048 2.665286 3.600602 4.423632 16 17 18 19 16 H 0.000000 17 C 3.920618 0.000000 18 H 4.962374 1.108035 0.000000 19 H 4.216137 1.124881 1.772521 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.145518 -0.465228 0.130923 2 6 0 -1.659979 0.841630 -0.066698 3 6 0 -0.281437 1.193155 0.202325 4 6 0 0.609590 0.173410 0.647360 5 6 0 0.094292 -1.176857 0.798640 6 6 0 -1.267938 -1.464882 0.563529 7 1 0 -3.195440 -0.694500 -0.042826 8 1 0 -2.347714 1.622893 -0.395052 9 1 0 0.756291 -1.972488 1.148647 10 1 0 -1.641656 -2.474065 0.728993 11 8 0 1.819832 -0.303376 -0.846497 12 8 0 -0.746304 0.216345 -0.612532 13 16 0 0.504066 -0.948885 -0.689463 14 6 0 0.105966 2.631069 0.025878 15 1 0 -0.353872 3.260700 0.814985 16 1 0 -0.181716 3.021691 -0.970797 17 6 0 2.066784 0.448214 0.950845 18 1 0 2.411084 -0.178129 1.797541 19 1 0 2.769189 0.209238 0.105342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7544437 1.5093853 1.0350502 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 375.6176488098 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999350 0.034738 -0.002793 -0.009168 Ang= 4.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.760201934912 A.U. after 26 cycles NFock= 25 Conv=0.57D-08 -V/T= 1.0216 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 -0.130337526 -0.065895294 0.103352703 2 6 -0.108601668 0.199291084 0.241561519 3 6 0.255497686 0.064350087 0.089931348 4 6 0.199752045 -0.059997162 0.175835479 5 6 -0.028586920 -0.156269089 0.132616028 6 6 -0.095550487 0.024842519 0.074723663 7 1 -0.003093567 -0.000335165 -0.002939917 8 1 0.000518696 0.009841400 -0.007385772 9 1 0.000855404 -0.026247348 0.036919728 10 1 0.000353761 -0.000377016 0.000366668 11 8 0.000042763 -0.038399246 -0.139373752 12 8 -0.006037528 0.070956281 -0.431539831 13 16 -0.038363572 -0.000300254 -0.305471637 14 6 -0.076072784 0.008093415 0.006817763 15 1 0.007290410 -0.012968738 -0.018257032 16 1 0.019819827 -0.019710563 0.004036374 17 6 -0.067995907 -0.022759448 0.029728072 18 1 0.006063357 0.007908674 0.005837875 19 1 0.064446009 0.017975864 0.003240720 ------------------------------------------------------------------- Cartesian Forces: Max 0.431539831 RMS 0.109148093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.409039422 RMS 0.085710034 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.48D-01 DEPred=-6.10D-01 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 5.0454D-01 1.1267D+00 Trust test= 7.34D-01 RLast= 3.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18569553 RMS(Int)= 0.01729437 Iteration 2 RMS(Cart)= 0.03206434 RMS(Int)= 0.00370302 Iteration 3 RMS(Cart)= 0.00084381 RMS(Int)= 0.00367074 Iteration 4 RMS(Cart)= 0.00000273 RMS(Int)= 0.00367074 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00367074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66088 0.13786 0.05501 0.00000 0.05631 2.71719 R2 2.64332 0.00865 -0.00446 0.00000 -0.00367 2.63965 R3 2.05719 0.00202 0.00136 0.00000 0.00136 2.05855 R4 2.73607 0.20458 0.15688 0.00000 0.15928 2.89535 R5 2.06246 0.00891 0.00589 0.00000 0.00589 2.06835 R6 2.33266 0.39123 0.17950 0.00000 0.17694 2.50959 R7 2.69368 0.12387 0.07807 0.00000 0.07623 2.76991 R8 2.83384 -0.05329 -0.02137 0.00000 -0.02137 2.81248 R9 2.74605 0.19450 0.16734 0.00000 0.16337 2.90942 R10 2.86032 -0.00561 0.08733 0.00000 0.08733 2.94765 R11 2.66840 0.13540 0.07084 0.00000 0.07038 2.73878 R12 2.06472 0.02306 0.01420 0.00000 0.01420 2.07892 R13 2.94842 0.40904 0.22766 0.00000 0.23197 3.18039 R14 2.05754 -0.00004 0.00005 0.00000 0.00005 2.05759 R15 2.78540 0.05521 0.03754 0.00000 0.03754 2.82294 R16 3.23309 0.11966 0.08967 0.00000 0.08910 3.32219 R17 2.09630 -0.02003 -0.01004 0.00000 -0.01004 2.08626 R18 2.09471 -0.02033 -0.00963 0.00000 -0.00963 2.08508 R19 2.09388 -0.00417 -0.00049 0.00000 -0.00049 2.09339 R20 2.12572 0.00513 0.05794 0.00000 0.05794 2.18366 A1 2.08329 -0.01197 -0.01228 0.00000 -0.01626 2.06703 A2 2.10091 0.00771 0.00735 0.00000 0.00931 2.11022 A3 2.09894 0.00416 0.00487 0.00000 0.00680 2.10575 A4 2.12653 0.02055 0.03525 0.00000 0.03396 2.16050 A5 2.08210 -0.00459 -0.00727 0.00000 -0.01017 2.07193 A6 1.41735 -0.02216 -0.07507 0.00000 -0.08196 1.33539 A7 2.07381 -0.01898 -0.02946 0.00000 -0.02916 2.04465 A8 1.04766 0.15985 0.19733 0.00000 0.20129 1.24895 A9 2.34059 -0.07252 -0.03575 0.00000 -0.04122 2.29938 A10 2.07086 -0.02519 -0.03059 0.00000 -0.02811 2.04275 A11 2.04531 0.01612 0.01767 0.00000 0.01634 2.06165 A12 2.16665 0.00891 0.01290 0.00000 0.01175 2.17839 A13 2.06642 -0.02335 -0.02814 0.00000 -0.03233 2.03410 A14 2.13472 -0.02503 -0.02160 0.00000 -0.01964 2.11508 A15 2.08199 0.04845 0.04999 0.00000 0.05199 2.13398 A16 2.11098 0.00053 0.00457 0.00000 0.01000 2.12099 A17 2.08879 0.00716 0.00195 0.00000 -0.00694 2.08185 A18 1.23641 0.19851 0.24598 0.00000 0.24662 1.48302 A19 2.08210 -0.01274 -0.00913 0.00000 -0.01276 2.06934 A20 1.69549 -0.07930 -0.13697 0.00000 -0.13958 1.55590 A21 1.82637 -0.01911 -0.00518 0.00000 -0.00982 1.81655 A22 2.10711 0.03476 0.02887 0.00000 0.02303 2.13014 A23 2.08754 -0.01707 -0.01471 0.00000 -0.01182 2.07572 A24 2.08849 -0.01782 -0.01423 0.00000 -0.01141 2.07709 A25 2.70414 -0.09626 -0.03770 0.00000 -0.04609 2.65805 A26 1.98237 0.12971 0.14256 0.00000 0.14277 2.12514 A27 1.43506 -0.04093 -0.03785 0.00000 -0.03200 1.40306 A28 1.93790 0.05752 0.04376 0.00000 0.04203 1.97993 A29 1.93205 0.01180 0.00678 0.00000 0.00670 1.93876 A30 1.95697 0.02413 0.01026 0.00000 0.01018 1.96716 A31 1.90923 0.00036 0.00061 0.00000 0.00048 1.90971 A32 1.92808 0.00073 -0.01656 0.00000 -0.01845 1.90964 A33 1.99531 0.10228 0.16374 0.00000 0.16219 2.15750 A34 1.83407 -0.00750 -0.03825 0.00000 -0.04102 1.79305 D1 -0.03168 -0.07283 -0.07018 0.00000 -0.07188 -0.10357 D2 -3.13144 0.01330 0.00900 0.00000 0.00833 -3.12311 D3 0.77605 0.11648 0.10722 0.00000 0.10656 0.88261 D4 3.10083 -0.08538 -0.08304 0.00000 -0.08348 3.01735 D5 0.00107 0.00074 -0.00386 0.00000 -0.00327 -0.00219 D6 -2.37463 0.10393 0.09436 0.00000 0.09497 -2.27966 D7 -0.00328 0.00210 -0.00268 0.00000 -0.00111 -0.00438 D8 3.12896 -0.01381 -0.01734 0.00000 -0.01552 3.11343 D9 -3.13580 0.01462 0.01016 0.00000 0.01044 -3.12536 D10 -0.00357 -0.00129 -0.00450 0.00000 -0.00397 -0.00754 D11 0.02787 0.06285 0.06210 0.00000 0.05953 0.08740 D12 -3.08587 0.06874 0.06253 0.00000 0.06022 -3.02565 D13 3.12782 -0.02255 -0.01669 0.00000 -0.01911 3.10870 D14 0.01408 -0.01666 -0.01626 0.00000 -0.01843 -0.00434 D15 -0.94144 -0.06161 -0.00558 0.00000 0.00365 -0.93779 D16 2.22801 -0.05572 -0.00514 0.00000 0.00434 2.23234 D17 -0.97383 -0.04006 -0.08434 0.00000 -0.08024 -1.05408 D18 1.38004 -0.11650 -0.12071 0.00000 -0.11171 1.26833 D19 -3.11464 0.02169 0.02740 0.00000 0.02510 -3.08954 D20 0.00980 0.01457 0.01666 0.00000 0.01983 0.02963 D21 3.14016 0.02319 0.03582 0.00000 0.03809 -3.10494 D22 3.12146 0.00831 0.01620 0.00000 0.01910 3.14056 D23 -0.03137 0.01693 0.03536 0.00000 0.03737 0.00599 D24 1.21968 0.00731 0.00606 0.00000 0.00600 1.22569 D25 -0.91770 -0.01872 -0.00675 0.00000 -0.00691 -0.92461 D26 -1.89237 0.01414 0.00727 0.00000 0.00743 -1.88494 D27 2.25343 -0.01190 -0.00554 0.00000 -0.00548 2.24795 D28 -0.04404 -0.08247 -0.08799 0.00000 -0.08789 -0.13194 D29 -3.13024 0.02454 0.01679 0.00000 0.01789 -3.11235 D30 1.47189 -0.05693 -0.10873 0.00000 -0.10461 1.36728 D31 3.10844 -0.09035 -0.10574 0.00000 -0.10589 3.00254 D32 0.02224 0.01665 -0.00096 0.00000 -0.00011 0.02213 D33 -1.65881 -0.06482 -0.12648 0.00000 -0.12261 -1.78142 D34 2.53441 -0.01736 -0.02306 0.00000 -0.02418 2.51023 D35 -1.68464 0.04174 0.02263 0.00000 0.02342 -1.66122 D36 -0.61852 -0.00911 -0.00462 0.00000 -0.00541 -0.62393 D37 1.44562 0.04998 0.04107 0.00000 0.04219 1.48781 D38 0.04140 0.07627 0.08225 0.00000 0.08215 0.12355 D39 -3.09083 0.09218 0.09692 0.00000 0.09658 -2.99425 D40 3.12780 -0.02971 -0.02212 0.00000 -0.02272 3.10508 D41 -0.00442 -0.01379 -0.00744 0.00000 -0.00829 -0.01272 D42 -1.21367 -0.10874 -0.12519 0.00000 -0.12136 -1.33503 D43 1.93729 -0.09282 -0.11052 0.00000 -0.10693 1.83036 D44 0.79981 0.06024 0.04034 0.00000 0.05186 0.85167 D45 -1.11327 0.01308 0.00705 0.00000 0.01544 -1.09783 D46 2.90018 0.07537 0.08545 0.00000 0.07646 2.97663 D47 0.98709 0.02821 0.05216 0.00000 0.04004 1.02714 D48 -1.23886 0.02444 0.01542 0.00000 0.01437 -1.22449 D49 3.13124 -0.02272 -0.01787 0.00000 -0.02205 3.10919 D50 -0.02919 -0.02494 -0.03326 0.00000 -0.02843 -0.05762 D51 -1.98986 -0.14979 -0.17226 0.00000 -0.17198 -2.16184 Item Value Threshold Converged? Maximum Force 0.409039 0.000450 NO RMS Force 0.085710 0.000300 NO Maximum Displacement 1.141458 0.001800 NO RMS Displacement 0.208706 0.001200 NO Predicted change in Energy=-6.641892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057600 0.618390 0.036580 2 6 0 -1.880645 1.429969 -0.117024 3 6 0 -0.470302 0.859740 -0.299421 4 6 0 -0.351403 -0.595517 -0.428187 5 6 0 -1.665284 -1.397776 -0.406841 6 6 0 -2.934302 -0.765679 -0.105977 7 1 0 -4.019930 1.068291 0.277766 8 1 0 -1.968616 2.513404 0.011069 9 1 0 -1.626720 -2.495264 -0.472315 10 1 0 -3.815016 -1.390220 0.034889 11 8 0 -0.703213 -1.027120 -2.985174 12 8 0 -1.873762 0.665667 -1.203041 13 16 0 -1.823844 -0.897520 -2.005921 14 6 0 0.676039 1.808908 -0.296085 15 1 0 0.844192 2.224971 0.712592 16 1 0 0.547580 2.634515 -1.016718 17 6 0 1.041767 -1.282756 -0.569059 18 1 0 1.031411 -2.250120 -0.029368 19 1 0 1.517319 -1.562590 -1.584353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437873 0.000000 3 C 2.620163 1.532155 0.000000 4 C 3.002179 2.556951 1.465773 0.000000 5 C 2.489998 2.850705 2.556541 1.539597 0.000000 6 C 1.396844 2.435403 2.958159 2.608475 1.449300 7 H 1.089340 2.205269 3.602291 4.089587 3.477719 8 H 2.185776 1.094522 2.252988 3.531815 3.945123 9 H 3.464279 3.949451 3.552920 2.288540 1.100115 10 H 2.146671 3.423206 4.044897 3.583658 2.194659 11 O 4.169153 3.955998 3.290556 2.616913 2.776827 12 O 1.714751 1.328020 1.680444 2.123338 2.221531 13 S 2.827003 2.998060 2.798604 2.179113 1.682990 14 C 3.932946 2.590809 1.488298 2.618082 3.972013 15 H 4.273415 2.957199 2.148469 3.268942 4.546966 16 H 4.262806 2.855986 2.168047 3.404064 4.639838 17 C 4.559162 4.012942 2.636161 1.559828 2.714345 18 H 4.995269 4.693699 3.464000 2.192930 2.853269 19 H 5.321088 4.759687 3.386646 2.400848 3.397449 6 7 8 9 10 6 C 0.000000 7 H 2.165478 0.000000 8 H 3.420327 2.523364 0.000000 9 H 2.198963 4.357637 5.043541 0.000000 10 H 1.088830 2.478963 4.318338 2.503401 0.000000 11 O 3.651833 5.102758 4.807705 3.053321 4.351544 12 O 2.092140 2.638358 2.212960 3.253687 3.086684 13 S 2.204606 3.728597 3.965301 2.223419 2.893514 14 C 4.438379 4.788522 2.754063 4.884635 5.523907 15 H 4.887848 5.018632 2.913283 5.458024 5.936085 16 H 4.951189 4.999089 2.720709 5.598088 6.027986 17 C 4.036203 5.644936 4.879527 2.932636 4.895369 18 H 4.235129 6.051631 5.629650 2.705912 4.922541 19 H 4.757898 6.407039 5.595609 3.462873 5.575433 11 12 13 14 15 11 O 0.000000 12 O 2.722446 0.000000 13 S 1.493836 1.758028 0.000000 14 C 4.144465 2.937865 4.061738 0.000000 15 H 5.161786 3.672649 4.925311 1.103999 0.000000 16 H 4.341299 3.126335 4.367774 1.103377 1.801726 17 C 2.991307 3.563508 3.228732 3.125165 3.739761 18 H 3.638879 4.280112 3.726765 4.083275 4.540044 19 H 2.679513 4.075531 3.432697 3.705993 4.480478 16 17 18 19 16 H 0.000000 17 C 3.973617 0.000000 18 H 5.006856 1.107776 0.000000 19 H 4.344916 1.155543 1.768272 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510818 -1.561196 0.267901 2 6 0 -1.849348 -0.245390 -0.202770 3 6 0 -0.990110 0.997525 0.050943 4 6 0 0.297240 0.792236 0.721076 5 6 0 0.669943 -0.661503 1.064725 6 6 0 -0.273618 -1.747459 0.889041 7 1 0 -2.209131 -2.390442 0.161265 8 1 0 -2.824814 -0.090450 -0.674402 9 1 0 1.613301 -0.864613 1.593000 10 1 0 -0.019951 -2.734544 1.272275 11 8 0 1.938862 0.231355 -1.238190 12 8 0 -0.642804 -0.456941 -0.715738 13 16 0 1.077492 -0.785655 -0.563448 14 6 0 -1.531446 2.320894 -0.362189 15 1 0 -2.374580 2.623988 0.282849 16 1 0 -1.852098 2.339254 -1.417786 17 6 0 1.226797 1.995102 1.070506 18 1 0 1.731094 1.801901 2.037731 19 1 0 2.096003 2.348836 0.396242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3964584 1.3659390 0.9476173 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 360.1517783442 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.949937 0.102417 0.012527 -0.294913 Ang= 36.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471611053098 A.U. after 25 cycles NFock= 24 Conv=0.61D-08 -V/T= 1.0137 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 -0.072712842 -0.057298552 0.088664253 2 6 0.013855446 0.052429468 0.112069339 3 6 0.108397717 0.009454502 0.026892764 4 6 0.140673928 -0.044497757 0.038899791 5 6 0.048066140 -0.051075229 0.036216472 6 6 -0.061790348 0.002945637 0.074203936 7 1 -0.001626598 0.000999579 -0.006259681 8 1 0.003547120 0.002370750 -0.012457760 9 1 0.006400659 -0.009319956 0.030402014 10 1 0.002246230 -0.001357963 0.001234680 11 8 -0.031584263 0.000188652 0.026814484 12 8 0.024288194 0.083270872 -0.260205409 13 16 0.013870757 0.002138680 -0.163764242 14 6 -0.090197931 -0.004874671 0.004825010 15 1 0.001407976 -0.005968296 -0.012927535 16 1 0.025286157 -0.020128663 -0.000111303 17 6 -0.134200070 -0.012799894 -0.020597720 18 1 0.003763965 0.012118026 0.001262619 19 1 0.000307761 0.041404817 0.034838290 ------------------------------------------------------------------- Cartesian Forces: Max 0.260205409 RMS 0.062083855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.176314796 RMS 0.037887735 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.960 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.58587. Iteration 1 RMS(Cart)= 0.24607199 RMS(Int)= 0.04019064 Iteration 2 RMS(Cart)= 0.10377046 RMS(Int)= 0.01024299 Iteration 3 RMS(Cart)= 0.00674689 RMS(Int)= 0.00887334 Iteration 4 RMS(Cart)= 0.00005997 RMS(Int)= 0.00887325 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00887325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71719 0.10174 0.08929 0.00000 0.09100 2.80819 R2 2.63965 0.00227 -0.00582 0.00000 -0.00682 2.63283 R3 2.05855 0.00046 0.00216 0.00000 0.00216 2.06071 R4 2.89535 0.04530 0.25260 0.00000 0.25699 3.15234 R5 2.06835 0.00060 0.00934 0.00000 0.00934 2.07768 R6 2.50959 0.17631 0.28060 0.00000 0.27552 2.78511 R7 2.76991 0.00787 0.12089 0.00000 0.11795 2.88786 R8 2.81248 -0.06868 -0.03388 0.00000 -0.03388 2.77859 R9 2.90942 0.01445 0.25908 0.00000 0.25272 3.16214 R10 2.94765 -0.13557 0.13849 0.00000 0.13849 3.08614 R11 2.73878 0.07039 0.11161 0.00000 0.10907 2.84785 R12 2.07892 0.00771 0.02252 0.00000 0.02252 2.10143 R13 3.18039 0.16276 0.36788 0.00000 0.37704 3.55743 R14 2.05759 -0.00088 0.00008 0.00000 0.00008 2.05767 R15 2.82294 -0.04129 0.05954 0.00000 0.05954 2.88248 R16 3.32219 0.03230 0.14130 0.00000 0.14170 3.46389 R17 2.08626 -0.01385 -0.01593 0.00000 -0.01593 2.07033 R18 2.08508 -0.01793 -0.01527 0.00000 -0.01527 2.06981 R19 2.09339 -0.01000 -0.00078 0.00000 -0.00078 2.09261 R20 2.18366 -0.04051 0.09189 0.00000 0.09189 2.27555 A1 2.06703 -0.00963 -0.02579 0.00000 -0.03692 2.03011 A2 2.11022 0.00478 0.01476 0.00000 0.02024 2.13046 A3 2.10575 0.00487 0.01079 0.00000 0.01631 2.12206 A4 2.16050 -0.00378 0.05386 0.00000 0.05565 2.21615 A5 2.07193 -0.00058 -0.01612 0.00000 -0.02474 2.04719 A6 1.33539 0.05596 -0.12997 0.00000 -0.14601 1.18938 A7 2.04465 0.00011 -0.04624 0.00000 -0.04917 1.99548 A8 1.24895 0.01804 0.31922 0.00000 0.32132 1.57028 A9 2.29938 -0.05936 -0.06536 0.00000 -0.07621 2.22317 A10 2.04275 -0.00348 -0.04458 0.00000 -0.04269 2.00007 A11 2.06165 -0.00168 0.02591 0.00000 0.02478 2.08643 A12 2.17839 0.00501 0.01863 0.00000 0.01788 2.19627 A13 2.03410 0.00919 -0.05127 0.00000 -0.06112 1.97297 A14 2.11508 0.00182 -0.03114 0.00000 -0.02664 2.08845 A15 2.13398 -0.01103 0.08246 0.00000 0.08724 2.22122 A16 2.12099 0.00874 0.01587 0.00000 0.02920 2.15018 A17 2.08185 -0.00282 -0.01100 0.00000 -0.03253 2.04933 A18 1.48302 0.00555 0.39110 0.00000 0.38325 1.86628 A19 2.06934 -0.01168 -0.02024 0.00000 -0.03149 2.03785 A20 1.55590 0.03125 -0.22136 0.00000 -0.21814 1.33777 A21 1.81655 0.00072 -0.01558 0.00000 -0.03126 1.78529 A22 2.13014 -0.00677 0.03652 0.00000 0.02109 2.15123 A23 2.07572 0.00573 -0.01875 0.00000 -0.01110 2.06462 A24 2.07709 0.00104 -0.01809 0.00000 -0.01063 2.06645 A25 2.65805 -0.09737 -0.07310 0.00000 -0.08915 2.56890 A26 2.12514 -0.00602 0.22641 0.00000 0.22639 2.35153 A27 1.40306 0.01777 -0.05075 0.00000 -0.04096 1.36210 A28 1.97993 -0.01062 0.06665 0.00000 0.05244 2.03237 A29 1.93876 0.00459 0.01063 0.00000 0.01042 1.94918 A30 1.96716 0.03027 0.01615 0.00000 0.01595 1.98311 A31 1.90971 -0.00068 0.00077 0.00000 0.00042 1.91013 A32 1.90964 0.01000 -0.02925 0.00000 -0.03581 1.87383 A33 2.15750 0.00941 0.25721 0.00000 0.25235 2.40985 A34 1.79305 0.01066 -0.06505 0.00000 -0.07290 1.72015 D1 -0.10357 -0.03499 -0.11400 0.00000 -0.11635 -0.21991 D2 -3.12311 0.00742 0.01321 0.00000 0.01163 -3.11148 D3 0.88261 0.04695 0.16900 0.00000 0.16080 1.04341 D4 3.01735 -0.03434 -0.13238 0.00000 -0.13101 2.88634 D5 -0.00219 0.00807 -0.00518 0.00000 -0.00303 -0.00523 D6 -2.27966 0.04760 0.15061 0.00000 0.14614 -2.13352 D7 -0.00438 0.00573 -0.00176 0.00000 0.00122 -0.00316 D8 3.11343 0.00548 -0.02462 0.00000 -0.02083 3.09261 D9 -3.12536 0.00508 0.01656 0.00000 0.01576 -3.10960 D10 -0.00754 0.00484 -0.00630 0.00000 -0.00629 -0.01383 D11 0.08740 0.03190 0.09440 0.00000 0.08824 0.17563 D12 -3.02565 0.03739 0.09550 0.00000 0.08905 -2.93660 D13 3.10870 -0.00994 -0.03031 0.00000 -0.03520 3.07351 D14 -0.00434 -0.00444 -0.02922 0.00000 -0.03438 -0.03873 D15 -0.93779 -0.06963 0.00579 0.00000 0.02777 -0.91002 D16 2.23234 -0.06413 0.00688 0.00000 0.02858 2.26093 D17 -1.05408 0.03235 -0.12726 0.00000 -0.11168 -1.16576 D18 1.26833 -0.02194 -0.17716 0.00000 -0.15800 1.11033 D19 -3.08954 -0.00536 0.03981 0.00000 0.03212 -3.05742 D20 0.02963 0.00030 0.03144 0.00000 0.03717 0.06680 D21 -3.10494 0.00211 0.06041 0.00000 0.06317 -3.04176 D22 3.14056 -0.00573 0.03029 0.00000 0.03632 -3.10630 D23 0.00599 -0.00392 0.05926 0.00000 0.06233 0.06833 D24 1.22569 -0.00017 0.00952 0.00000 0.00980 1.23549 D25 -0.92461 -0.02497 -0.01095 0.00000 -0.01093 -0.93554 D26 -1.88494 0.00595 0.01179 0.00000 0.01177 -1.87317 D27 2.24795 -0.01885 -0.00868 0.00000 -0.00897 2.23898 D28 -0.13194 -0.02956 -0.13939 0.00000 -0.14060 -0.27254 D29 -3.11235 0.01341 0.02837 0.00000 0.02966 -3.08269 D30 1.36728 0.00962 -0.16589 0.00000 -0.15845 1.20883 D31 3.00254 -0.03134 -0.16794 0.00000 -0.16957 2.83298 D32 0.02213 0.01163 -0.00017 0.00000 0.00070 0.02283 D33 -1.78142 0.00784 -0.19444 0.00000 -0.18741 -1.96883 D34 2.51023 -0.00494 -0.03835 0.00000 -0.04090 2.46932 D35 -1.66122 0.02799 0.03714 0.00000 0.03870 -1.62251 D36 -0.62393 -0.00311 -0.00858 0.00000 -0.01014 -0.63407 D37 1.48781 0.02983 0.06691 0.00000 0.06947 1.55728 D38 0.12355 0.02668 0.13028 0.00000 0.13121 0.25476 D39 -2.99425 0.02686 0.15316 0.00000 0.15329 -2.84096 D40 3.10508 -0.01522 -0.03603 0.00000 -0.03816 3.06692 D41 -0.01272 -0.01504 -0.01315 0.00000 -0.01608 -0.02880 D42 -1.33503 0.00154 -0.19246 0.00000 -0.18478 -1.51981 D43 1.83036 0.00173 -0.16958 0.00000 -0.16270 1.66766 D44 0.85167 0.00350 0.08224 0.00000 0.11210 0.96376 D45 -1.09783 0.00575 0.02449 0.00000 0.04519 -1.05265 D46 2.97663 0.00837 0.12125 0.00000 0.10006 3.07670 D47 1.02714 0.01063 0.06350 0.00000 0.03315 1.06029 D48 -1.22449 0.00506 0.02279 0.00000 0.02436 -1.20013 D49 3.10919 0.00731 -0.03497 0.00000 -0.04255 3.06664 D50 -0.05762 -0.00285 -0.04509 0.00000 -0.03121 -0.08883 D51 -2.16184 -0.00282 -0.27274 0.00000 -0.27060 -2.43244 Item Value Threshold Converged? Maximum Force 0.176315 0.000450 NO RMS Force 0.037888 0.000300 NO Maximum Displacement 2.159776 0.001800 NO RMS Displacement 0.336232 0.001200 NO Predicted change in Energy=-4.140668D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.091440 0.612910 0.004790 2 6 0 -1.869880 1.440966 -0.169562 3 6 0 -0.294661 0.899154 -0.258121 4 6 0 -0.149719 -0.616706 -0.386700 5 6 0 -1.619320 -1.406760 -0.513670 6 6 0 -2.935972 -0.760981 -0.166552 7 1 0 -4.051089 1.048590 0.284808 8 1 0 -1.968006 2.524268 -0.009414 9 1 0 -1.601598 -2.517955 -0.552976 10 1 0 -3.799801 -1.402805 -0.000715 11 8 0 -1.846118 -1.054134 -3.634028 12 8 0 -2.198190 0.683675 -1.390571 13 16 0 -2.339680 -0.957812 -2.193961 14 6 0 0.810315 1.865376 -0.171955 15 1 0 0.911049 2.275937 0.838770 16 1 0 0.732739 2.686312 -0.892874 17 6 0 1.336035 -1.293152 -0.341843 18 1 0 1.251486 -2.238866 0.228009 19 1 0 2.191518 -1.628725 -1.120024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486030 0.000000 3 C 2.823655 1.668148 0.000000 4 C 3.212311 2.690747 1.528192 0.000000 5 C 2.552451 2.879364 2.671566 1.673330 0.000000 6 C 1.393235 2.446453 3.121050 2.798658 1.507015 7 H 1.090483 2.262318 3.798401 4.294743 3.546803 8 H 2.217114 1.099463 2.345834 3.648867 3.978547 9 H 3.511844 3.986482 3.670375 2.397988 1.112031 10 H 2.136566 3.440950 4.201342 3.753670 2.240009 11 O 4.191761 4.269498 4.197511 3.689749 3.148398 12 O 1.658293 1.473818 2.225376 2.625830 2.339651 13 S 2.804784 3.173805 3.373114 2.859803 1.882512 14 C 4.101658 2.713591 1.470368 2.669927 4.089837 15 H 4.413740 3.073675 2.133645 3.315779 4.668418 16 H 4.441749 2.974506 2.156941 3.456135 4.735949 17 C 4.832780 4.216987 2.733566 1.633113 2.962525 18 H 5.200332 4.841710 3.531863 2.229943 3.079613 19 H 5.848058 5.178932 3.648854 2.653929 3.865155 6 7 8 9 10 6 C 0.000000 7 H 2.172960 0.000000 8 H 3.428485 2.569713 0.000000 9 H 2.239830 4.407055 5.084656 0.000000 10 H 1.088872 2.480726 4.333295 2.525995 0.000000 11 O 3.646520 4.963932 5.094865 3.419859 4.139978 12 O 2.032135 2.524538 2.312653 3.362725 2.974938 13 S 2.122426 3.619235 4.127380 2.381521 2.672135 14 C 4.575199 4.950658 2.860005 5.017578 5.653627 15 H 5.003310 5.141601 3.011651 5.588538 6.035726 16 H 5.086335 5.191731 2.846187 5.713934 6.169339 17 C 4.308594 5.907415 5.059634 3.189734 5.148321 18 H 4.458097 6.239222 5.754037 2.971181 5.125116 19 H 5.287083 6.936261 5.981844 3.937004 6.099164 11 12 13 14 15 11 O 0.000000 12 O 2.859551 0.000000 13 S 1.525344 1.833012 0.000000 14 C 5.250345 3.454352 4.688429 0.000000 15 H 6.220713 4.143988 5.497438 1.095570 0.000000 16 H 5.306162 3.584495 4.940872 1.095298 1.788517 17 C 4.584943 4.183112 4.129609 3.206484 3.783234 18 H 5.090586 4.802219 4.517024 4.147216 4.568629 19 H 4.790916 4.968896 4.704808 3.874958 4.552238 16 17 18 19 16 H 0.000000 17 C 4.062479 0.000000 18 H 5.077681 1.107364 0.000000 19 H 4.560612 1.204170 1.753033 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 0.507259 -1.944283 0.658073 2 6 0 -0.683486 -1.715424 -0.201016 3 6 0 -1.640696 -0.349981 -0.246094 4 6 0 -1.081914 0.844292 0.526464 5 6 0 0.433455 0.554342 1.174244 6 6 0 1.022007 -0.826250 1.310869 7 1 0 0.936980 -2.936488 0.799571 8 1 0 -1.120581 -2.591783 -0.700777 9 1 0 0.884513 1.355132 1.800261 10 1 0 1.865692 -0.965167 1.985064 11 8 0 2.000875 1.367905 -1.432232 12 8 0 0.473966 -0.917703 -0.643833 13 16 0 1.636189 0.449608 -0.270162 14 6 0 -2.924713 -0.387981 -0.961523 15 1 0 -3.663875 -1.000996 -0.434148 16 1 0 -2.839543 -0.730988 -1.998234 17 6 0 -1.981544 2.198303 0.682591 18 1 0 -1.817105 2.588129 1.705943 19 1 0 -2.126047 3.248699 0.111789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3673234 0.9549390 0.7674021 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 342.2149108518 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.851831 0.137620 0.089440 -0.497438 Ang= 63.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.454702937300 A.U. after 26 cycles NFock= 25 Conv=0.87D-08 -V/T= 1.0136 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 0.016934591 -0.016265321 0.020599331 2 6 0.079444031 -0.036424741 0.019652534 3 6 0.024159711 -0.033709734 0.006705857 4 6 0.056010846 0.004767023 -0.011876067 5 6 0.051785983 0.014266050 -0.000657770 6 6 -0.002091587 -0.071300508 0.055567349 7 1 0.001007535 0.004006080 -0.012340397 8 1 0.005443660 -0.006587044 -0.017415453 9 1 0.010439176 0.010233986 0.019230327 10 1 0.005420821 -0.003039431 0.005461464 11 8 -0.012577459 0.009681794 0.073897177 12 8 -0.021444350 0.133389548 -0.076625077 13 16 0.026063073 -0.022788602 -0.080023557 14 6 -0.097269927 -0.017786873 0.007798535 15 1 -0.002656851 0.002045829 -0.006585551 16 1 0.031638908 -0.020789994 -0.005898191 17 6 -0.133256670 -0.012287702 -0.031612386 18 1 -0.001521705 0.011980564 -0.001024648 19 1 -0.037529785 0.050609075 0.035146524 ------------------------------------------------------------------- Cartesian Forces: Max 0.133389548 RMS 0.041756449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.177526978 RMS 0.031618863 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00693 0.00892 0.01690 0.01719 0.02132 Eigenvalues --- 0.02156 0.02164 0.02423 0.02675 0.03739 Eigenvalues --- 0.04266 0.04409 0.04468 0.04523 0.06690 Eigenvalues --- 0.09121 0.10894 0.11190 0.14545 0.14947 Eigenvalues --- 0.15763 0.15983 0.15994 0.16000 0.16000 Eigenvalues --- 0.16051 0.16599 0.20675 0.22507 0.24925 Eigenvalues --- 0.24985 0.29995 0.31775 0.32396 0.32494 Eigenvalues --- 0.32668 0.32795 0.33530 0.34837 0.34953 Eigenvalues --- 0.34987 0.35016 0.39185 0.40110 0.42272 Eigenvalues --- 0.43472 0.44025 0.55106 0.60316 0.89196 Eigenvalues --- 0.91764 RFO step: Lambda=-2.03302086D-01 EMin= 6.93132530D-03 Quartic linear search produced a step of -0.48483. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.21972514 RMS(Int)= 0.02426246 Iteration 2 RMS(Cart)= 0.03318815 RMS(Int)= 0.00448953 Iteration 3 RMS(Cart)= 0.00025596 RMS(Int)= 0.00448723 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00448723 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00448723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80819 0.02368 -0.04412 0.07903 0.03862 2.84681 R2 2.63283 0.02497 0.00331 0.01144 0.01411 2.64694 R3 2.06071 -0.00245 -0.00105 -0.00191 -0.00296 2.05776 R4 3.15234 -0.06303 -0.12460 -0.03102 -0.15729 2.99505 R5 2.07768 -0.00951 -0.00453 -0.00837 -0.01290 2.06478 R6 2.78511 0.01232 -0.13358 0.05838 -0.07730 2.70781 R7 2.88786 -0.07610 -0.05719 -0.06856 -0.12217 2.76570 R8 2.77859 -0.07560 0.01643 -0.12488 -0.10846 2.67014 R9 3.16214 -0.09431 -0.12253 -0.07808 -0.19591 2.96623 R10 3.08614 -0.17753 -0.06714 -0.27448 -0.34162 2.74451 R11 2.84785 -0.02535 -0.05288 0.01269 -0.04445 2.80339 R12 2.10143 -0.01074 -0.01092 -0.00459 -0.01550 2.08593 R13 3.55743 0.02294 -0.18280 0.08044 -0.10203 3.45540 R14 2.05767 -0.00168 -0.00004 -0.00216 -0.00219 2.05547 R15 2.88248 -0.07445 -0.02887 -0.05019 -0.07906 2.80343 R16 3.46389 0.03804 -0.06870 0.06775 -0.00419 3.45970 R17 2.07033 -0.00555 0.00772 -0.01551 -0.00779 2.06253 R18 2.06981 -0.01394 0.00740 -0.02654 -0.01914 2.05067 R19 2.09261 -0.01064 0.00038 -0.01771 -0.01733 2.07528 R20 2.27555 -0.06348 -0.04455 -0.09517 -0.13973 2.13583 A1 2.03011 0.01084 0.01790 0.01342 0.03619 2.06630 A2 2.13046 -0.00920 -0.00981 -0.01212 -0.02448 2.10598 A3 2.12206 -0.00176 -0.00791 -0.00100 -0.01131 2.11074 A4 2.21615 -0.02884 -0.02698 -0.03382 -0.06082 2.15532 A5 2.04719 0.01283 0.01199 0.01290 0.02916 2.07635 A6 1.18938 0.03726 0.07079 0.12778 0.20780 1.39718 A7 1.99548 0.01189 0.02384 0.00327 0.02521 2.02069 A8 1.57028 -0.00100 -0.15579 0.02232 -0.13584 1.43443 A9 2.22317 -0.03934 0.03695 -0.11181 -0.07937 2.14379 A10 2.00007 0.00574 0.02070 -0.00348 0.01437 2.01444 A11 2.08643 -0.00756 -0.01202 -0.00706 -0.01748 2.06895 A12 2.19627 0.00171 -0.00867 0.01036 0.00293 2.19920 A13 1.97297 0.03735 0.02963 0.03449 0.06792 2.04089 A14 2.08845 -0.00536 0.01291 0.00635 0.01740 2.10585 A15 2.22122 -0.03213 -0.04229 -0.04062 -0.08489 2.13633 A16 2.15018 -0.00256 -0.01416 0.00932 -0.00187 2.14832 A17 2.04933 0.00279 0.01577 -0.01191 0.00974 2.05907 A18 1.86628 -0.03121 -0.18581 -0.06382 -0.24447 1.62180 A19 2.03785 -0.00518 0.01527 -0.02117 -0.00926 2.02859 A20 1.33777 0.03026 0.10576 0.09087 0.19569 1.53346 A21 1.78529 0.01745 0.01515 0.05252 0.06710 1.85239 A22 2.15123 -0.02695 -0.01023 -0.04604 -0.05951 2.09171 A23 2.06462 0.01841 0.00538 0.03266 0.03947 2.10409 A24 2.06645 0.00868 0.00516 0.01417 0.02084 2.08730 A25 2.56890 -0.07167 0.04322 -0.19626 -0.15409 2.41481 A26 2.35153 -0.01213 -0.10976 -0.04349 -0.15780 2.19373 A27 1.36210 0.02851 0.01986 0.08827 0.10896 1.47106 A28 2.03237 -0.03109 -0.02542 -0.06286 -0.08025 1.95212 A29 1.94918 0.00154 -0.00505 0.01410 0.00739 1.95657 A30 1.98311 0.03400 -0.00773 0.08706 0.07776 2.06087 A31 1.91013 -0.00119 -0.00020 0.00989 0.00727 1.91739 A32 1.87383 0.00573 0.01736 0.02679 0.04794 1.92177 A33 2.40985 -0.01409 -0.12235 -0.02107 -0.14026 2.26959 A34 1.72015 0.01526 0.03534 0.04390 0.08403 1.80419 D1 -0.21991 -0.00969 0.05641 -0.07091 -0.01088 -0.23079 D2 -3.11148 0.00884 -0.00564 0.01706 0.01472 -3.09676 D3 1.04341 0.04210 -0.07796 0.10020 0.01121 1.05461 D4 2.88634 -0.01365 0.06352 -0.06138 0.00520 2.89154 D5 -0.00523 0.00489 0.00147 0.02659 0.03080 0.02557 D6 -2.13352 0.03815 -0.07085 0.10973 0.02728 -2.10624 D7 -0.00316 -0.00202 -0.00059 0.00237 -0.00186 -0.00502 D8 3.09261 0.00190 0.01010 0.02330 0.03033 3.12293 D9 -3.10960 0.00207 -0.00764 -0.00686 -0.01769 -3.12729 D10 -0.01383 0.00599 0.00305 0.01407 0.01449 0.00066 D11 0.17563 0.01683 -0.04278 0.07266 0.03017 0.20580 D12 -2.93660 0.02047 -0.04317 0.07880 0.03592 -2.90068 D13 3.07351 -0.00091 0.01706 -0.01172 0.00629 3.07979 D14 -0.03873 0.00273 0.01667 -0.00557 0.01204 -0.02669 D15 -0.91002 -0.04272 -0.01346 -0.12760 -0.15043 -1.06045 D16 2.26093 -0.03907 -0.01386 -0.12146 -0.14468 2.11625 D17 -1.16576 0.03157 0.05415 0.08879 0.12890 -1.03686 D18 1.11033 -0.01325 0.07660 -0.00492 0.05410 1.16442 D19 -3.05742 -0.01638 -0.01557 -0.03229 -0.04179 -3.09920 D20 0.06680 -0.00733 -0.01802 -0.00609 -0.02834 0.03846 D21 -3.04176 -0.00253 -0.03063 -0.01181 -0.04557 -3.08733 D22 -3.10630 -0.01141 -0.01761 -0.01305 -0.03496 -3.14126 D23 0.06833 -0.00662 -0.03022 -0.01877 -0.05219 0.01614 D24 1.23549 -0.00615 -0.00475 -0.01648 -0.02043 1.21506 D25 -0.93554 -0.03234 0.00530 -0.10907 -0.10461 -1.04014 D26 -1.87317 -0.00211 -0.00570 -0.00929 -0.01416 -1.88734 D27 2.23898 -0.02830 0.00435 -0.10188 -0.09834 2.14065 D28 -0.27254 -0.01034 0.06817 -0.06705 0.00194 -0.27061 D29 -3.08269 0.00790 -0.01438 0.02046 0.00837 -3.07431 D30 1.20883 0.00630 0.07682 0.00596 0.08000 1.28884 D31 2.83298 -0.01481 0.08221 -0.05956 0.02190 2.85488 D32 0.02283 0.00343 -0.00034 0.02795 0.02834 0.05117 D33 -1.96883 0.00184 0.09086 0.01345 0.09997 -1.86886 D34 2.46932 -0.00273 0.01983 -0.00018 0.02014 2.48947 D35 -1.62251 0.01884 -0.01876 0.10129 0.08027 -1.54225 D36 -0.63407 0.00128 0.00492 -0.00854 -0.00137 -0.63543 D37 1.55728 0.02285 -0.03368 0.09293 0.05876 1.61604 D38 0.25476 0.01051 -0.06362 0.06647 0.00354 0.25830 D39 -2.84096 0.00635 -0.07432 0.04506 -0.02882 -2.86978 D40 3.06692 -0.00622 0.01850 -0.01894 0.00052 3.06744 D41 -0.02880 -0.01039 0.00780 -0.04034 -0.03184 -0.06064 D42 -1.51981 0.02895 0.08959 0.08779 0.17076 -1.34905 D43 1.66766 0.02478 0.07888 0.06638 0.13839 1.80605 D44 0.96376 -0.00142 -0.05435 -0.00504 -0.06166 0.90210 D45 -1.05265 0.01744 -0.02191 0.00710 -0.01519 -1.06783 D46 3.07670 0.00525 -0.04851 0.03003 -0.02725 3.04945 D47 1.06029 0.02411 -0.01607 0.04217 0.01922 1.07951 D48 -1.20013 0.00102 -0.01181 0.01147 0.00352 -1.19662 D49 3.06664 0.01987 0.02063 0.02361 0.04999 3.11663 D50 -0.08883 0.01173 0.01513 0.02648 0.03051 -0.05832 D51 -2.43244 0.01743 0.13120 0.04455 0.17030 -2.26214 Item Value Threshold Converged? Maximum Force 0.177527 0.000450 NO RMS Force 0.031619 0.000300 NO Maximum Displacement 1.459742 0.001800 NO RMS Displacement 0.234361 0.001200 NO Predicted change in Energy=-1.546209D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.063325 0.566997 0.084619 2 6 0 -1.858030 1.432250 -0.176248 3 6 0 -0.383664 0.863946 -0.299619 4 6 0 -0.278805 -0.591468 -0.412465 5 6 0 -1.623458 -1.400299 -0.451589 6 6 0 -2.929241 -0.820551 -0.052127 7 1 0 -4.009838 1.010574 0.389736 8 1 0 -1.940454 2.512080 -0.031244 9 1 0 -1.564432 -2.502376 -0.470959 10 1 0 -3.771950 -1.479568 0.144479 11 8 0 -1.073655 -0.994284 -3.322541 12 8 0 -1.996628 0.807782 -1.458461 13 16 0 -1.994708 -0.881139 -2.165105 14 6 0 0.696775 1.773104 -0.248775 15 1 0 0.824446 2.204020 0.745844 16 1 0 0.740795 2.556538 -0.998365 17 6 0 1.020399 -1.238536 -0.463889 18 1 0 0.992456 -2.186142 0.090449 19 1 0 1.680987 -1.473637 -1.350327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506469 0.000000 3 C 2.723307 1.584912 0.000000 4 C 3.056580 2.577826 1.463543 0.000000 5 C 2.496195 2.855551 2.585921 1.569659 0.000000 6 C 1.400703 2.497602 3.062474 2.684611 1.483492 7 H 1.088919 2.264603 3.694029 4.138921 3.494988 8 H 2.248913 1.092636 2.282974 3.540963 3.947643 9 H 3.460693 3.956556 3.571511 2.303872 1.103826 10 H 2.166601 3.499234 4.143641 3.647049 2.231053 11 O 4.243244 4.049997 3.614854 3.043450 2.951186 12 O 1.891273 1.432913 1.986888 2.450086 2.455334 13 S 2.881023 3.053850 3.020070 2.469813 1.828521 14 C 3.962852 2.578463 1.412976 2.563153 3.936382 15 H 4.269874 2.939653 2.085263 3.220807 4.518539 16 H 4.427465 2.948523 2.148842 3.360477 4.641682 17 C 4.498623 3.937155 2.533536 1.452334 2.648830 18 H 4.901955 4.614018 3.368812 2.100479 2.784665 19 H 5.360200 4.727291 3.291058 2.344908 3.425269 6 7 8 9 10 6 C 0.000000 7 H 2.171624 0.000000 8 H 3.476286 2.591157 0.000000 9 H 2.206051 4.365962 5.047723 0.000000 10 H 1.087710 2.513473 4.395282 2.509589 0.000000 11 O 3.764173 5.140197 4.886570 3.262931 4.420014 12 O 2.344997 2.740432 2.223676 3.481249 3.309555 13 S 2.311212 3.763846 4.008770 2.384046 2.975044 14 C 4.462478 4.810546 2.747432 4.841709 5.541121 15 H 4.886201 4.992137 2.888501 5.416411 5.920922 16 H 5.076344 5.185108 2.850683 5.584338 6.161258 17 C 3.992984 5.575882 4.798016 2.877271 4.836819 18 H 4.155102 5.944031 5.539861 2.636827 4.816818 19 H 4.833844 6.448613 5.544435 3.516295 5.654114 11 12 13 14 15 11 O 0.000000 12 O 2.752112 0.000000 13 S 1.483509 1.830793 0.000000 14 C 4.498989 3.106382 4.238090 0.000000 15 H 5.512141 3.842773 5.093080 1.091447 0.000000 16 H 4.615448 3.280750 4.545534 1.085169 1.781441 17 C 3.551988 3.778763 3.480336 3.036607 3.654182 18 H 4.163873 4.505255 3.964052 3.984737 4.441992 19 H 3.421617 4.329136 3.811253 3.566990 4.318884 16 17 18 19 16 H 0.000000 17 C 3.842712 0.000000 18 H 4.872562 1.098193 0.000000 19 H 4.153330 1.130230 1.748591 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 0.262617 -2.121751 0.422045 2 6 0 -0.915982 -1.567149 -0.334769 3 6 0 -1.504852 -0.115408 -0.094712 4 6 0 -0.675369 0.771866 0.721782 5 6 0 0.704462 0.205122 1.210348 6 6 0 1.044575 -1.238476 1.177250 7 1 0 0.488243 -3.186713 0.395702 8 1 0 -1.557275 -2.253788 -0.892553 9 1 0 1.314875 0.834914 1.880564 10 1 0 1.893318 -1.603671 1.751168 11 8 0 1.459564 1.569166 -1.295386 12 8 0 0.144144 -0.823103 -0.947768 13 16 0 1.457906 0.350538 -0.449371 14 6 0 -2.773369 0.196188 -0.633483 15 1 0 -3.577998 -0.337841 -0.124916 16 1 0 -2.903877 0.122695 -1.708267 17 6 0 -1.136326 2.104565 1.069212 18 1 0 -0.828891 2.355408 2.093218 19 1 0 -1.019091 3.082139 0.514213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3445750 1.1773355 0.9090327 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.7678850545 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991653 -0.082502 -0.073487 0.066470 Ang= -14.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.270367761747 A.U. after 21 cycles NFock= 20 Conv=0.83D-08 -V/T= 1.0079 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 -0.000709748 -0.050680205 0.056472171 2 6 0.013420684 -0.059482005 0.018213549 3 6 0.030456861 -0.004177827 0.017000724 4 6 0.055699615 -0.019823688 0.002837478 5 6 0.033266280 0.004862007 -0.012591859 6 6 -0.007235957 0.033651653 0.043821164 7 1 0.002756244 0.001523602 -0.006098183 8 1 0.000760004 -0.003317720 -0.012137690 9 1 0.006981889 0.002370827 0.017791823 10 1 0.004533238 0.000590662 -0.000684448 11 8 -0.018040596 0.001735373 0.040847998 12 8 0.000307049 0.059570667 -0.121107242 13 16 0.012274155 0.024184429 -0.047604120 14 6 -0.065672516 0.007062804 0.006773957 15 1 -0.002556193 0.005734038 -0.003725516 16 1 0.029603966 -0.019833868 -0.006366727 17 6 -0.097888079 -0.023995752 -0.022102518 18 1 0.004098978 0.001728252 0.000797732 19 1 -0.002055873 0.038296749 0.027861709 ------------------------------------------------------------------- Cartesian Forces: Max 0.121107242 RMS 0.032830911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093113171 RMS 0.020960627 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.84D-01 DEPred=-1.55D-01 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.75D-01 DXNew= 8.4853D-01 2.6264D+00 Trust test= 1.19D+00 RLast= 8.75D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00683 0.00881 0.01695 0.01732 0.02129 Eigenvalues --- 0.02154 0.02177 0.02338 0.02961 0.03648 Eigenvalues --- 0.04005 0.04224 0.04516 0.04708 0.06703 Eigenvalues --- 0.08044 0.10566 0.11142 0.13930 0.14780 Eigenvalues --- 0.15963 0.15997 0.15999 0.16000 0.16014 Eigenvalues --- 0.16091 0.16578 0.21097 0.22783 0.24821 Eigenvalues --- 0.24972 0.30058 0.31271 0.31965 0.32420 Eigenvalues --- 0.32511 0.32754 0.32836 0.34832 0.34960 Eigenvalues --- 0.34968 0.35021 0.39566 0.40277 0.43117 Eigenvalues --- 0.43605 0.46803 0.55610 0.64054 0.88441 Eigenvalues --- 0.95893 RFO step: Lambda=-1.06958686D-01 EMin= 6.83040976D-03 Quartic linear search produced a step of 0.52519. Iteration 1 RMS(Cart)= 0.11673103 RMS(Int)= 0.01397431 Iteration 2 RMS(Cart)= 0.01811140 RMS(Int)= 0.00502676 Iteration 3 RMS(Cart)= 0.00021188 RMS(Int)= 0.00502374 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00502374 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00502374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84681 0.01309 0.02029 -0.01234 0.01081 2.85763 R2 2.64694 -0.04368 0.00741 -0.12209 -0.11806 2.52888 R3 2.05776 -0.00348 -0.00155 -0.00952 -0.01108 2.04668 R4 2.99505 -0.01675 -0.08261 0.00052 -0.08387 2.91118 R5 2.06478 -0.00495 -0.00678 -0.01029 -0.01707 2.04772 R6 2.70781 0.05597 -0.04060 0.06740 0.02909 2.73691 R7 2.76570 -0.02066 -0.06416 -0.01387 -0.07862 2.68708 R8 2.67014 -0.03418 -0.05696 -0.04048 -0.09744 2.57270 R9 2.96623 -0.04255 -0.10289 -0.04499 -0.14669 2.81953 R10 2.74451 -0.09311 -0.17942 -0.10797 -0.28739 2.45712 R11 2.80339 0.00705 -0.02335 0.00590 -0.02356 2.77984 R12 2.08593 -0.00231 -0.00814 -0.00393 -0.01207 2.07386 R13 3.45540 0.04141 -0.05358 0.08064 0.02746 3.48287 R14 2.05547 -0.00399 -0.00115 -0.01087 -0.01202 2.04345 R15 2.80343 -0.04320 -0.04152 -0.03133 -0.07285 2.73057 R16 3.45970 -0.01229 -0.00220 -0.03413 -0.03251 3.42718 R17 2.06253 -0.00143 -0.00409 0.00391 -0.00018 2.06235 R18 2.05067 -0.00872 -0.01005 -0.01327 -0.02333 2.02735 R19 2.07528 -0.00119 -0.00910 0.00679 -0.00231 2.07297 R20 2.13583 -0.03102 -0.07338 -0.02882 -0.10220 2.03363 A1 2.06630 -0.00417 0.01900 -0.03381 -0.01460 2.05170 A2 2.10598 -0.00064 -0.01286 0.00643 -0.00707 2.09891 A3 2.11074 0.00489 -0.00594 0.02815 0.02126 2.13201 A4 2.15532 -0.00361 -0.03194 0.01541 -0.02248 2.13285 A5 2.07635 -0.00103 0.01531 -0.02591 -0.01166 2.06469 A6 1.39718 0.04538 0.10914 0.10711 0.22491 1.62209 A7 2.02069 -0.00176 0.01324 -0.02357 -0.01513 2.00556 A8 1.43443 0.01106 -0.07134 0.11976 0.05093 1.48536 A9 2.14379 -0.03917 -0.04169 -0.10896 -0.15650 1.98729 A10 2.01444 -0.00486 0.00755 -0.02562 -0.02226 1.99218 A11 2.06895 -0.00382 -0.00918 -0.00547 -0.01237 2.05657 A12 2.19920 0.00860 0.00154 0.03101 0.03449 2.23369 A13 2.04089 0.00443 0.03567 -0.02618 0.00820 2.04909 A14 2.10585 0.00854 0.00914 0.02967 0.03951 2.14536 A15 2.13633 -0.01300 -0.04458 -0.00379 -0.04792 2.08841 A16 2.14832 0.00169 -0.00098 0.00391 0.00620 2.15452 A17 2.05907 -0.00405 0.00512 -0.02651 -0.02301 2.03606 A18 1.62180 -0.00794 -0.12840 0.07948 -0.04576 1.57604 A19 2.02859 -0.00412 -0.00486 -0.01372 -0.02704 2.00156 A20 1.53346 0.02149 0.10277 0.00752 0.10381 1.63727 A21 1.85239 0.00724 0.03524 0.02424 0.05988 1.91227 A22 2.09171 -0.00167 -0.03126 0.01533 -0.02376 2.06795 A23 2.10409 0.00327 0.02073 -0.00189 0.02252 2.12661 A24 2.08730 -0.00157 0.01095 -0.01334 0.00124 2.08854 A25 2.41481 -0.06423 -0.08093 -0.16400 -0.24438 2.17043 A26 2.19373 -0.01963 -0.08287 -0.01897 -0.10572 2.08801 A27 1.47106 0.02232 0.05722 0.05618 0.11598 1.58704 A28 1.95212 -0.01044 -0.04215 -0.01071 -0.04629 1.90583 A29 1.95657 0.00209 0.00388 0.01922 0.01454 1.97110 A30 2.06087 0.02945 0.04084 0.10318 0.13606 2.19693 A31 1.91739 -0.00388 0.00382 0.00018 -0.00639 1.91101 A32 1.92177 0.01136 0.02518 0.04698 0.06739 1.98916 A33 2.26959 0.00362 -0.07366 0.09380 0.01574 2.28533 A34 1.80419 0.00520 0.04413 0.00179 0.04044 1.84462 D1 -0.23079 -0.02549 -0.00571 -0.16445 -0.16631 -0.39710 D2 -3.09676 0.00280 0.00773 -0.01126 -0.00117 -3.09793 D3 1.05461 0.02339 0.00589 0.05964 0.05038 1.10499 D4 2.89154 -0.02100 0.00273 -0.11897 -0.11170 2.77985 D5 0.02557 0.00729 0.01618 0.03422 0.05345 0.07902 D6 -2.10624 0.02788 0.01433 0.10513 0.10499 -2.00125 D7 -0.00502 0.00573 -0.00098 0.04474 0.04103 0.03601 D8 3.12293 0.00812 0.01593 0.05299 0.06837 -3.09188 D9 -3.12729 0.00129 -0.00929 -0.00063 -0.01436 3.14153 D10 0.00066 0.00368 0.00761 0.00763 0.01298 0.01364 D11 0.20580 0.02442 0.01584 0.13668 0.15124 0.35704 D12 -2.90068 0.02675 0.01886 0.13822 0.15429 -2.74640 D13 3.07979 -0.00293 0.00330 -0.01264 -0.00820 3.07159 D14 -0.02669 -0.00060 0.00632 -0.01109 -0.00516 -0.03185 D15 -1.06045 -0.04170 -0.07900 -0.07998 -0.16018 -1.22063 D16 2.11625 -0.03937 -0.07598 -0.07844 -0.15713 1.95912 D17 -1.03686 0.01937 0.06770 0.03015 0.07314 -0.96373 D18 1.16442 -0.00147 0.02841 -0.02345 0.00264 1.16706 D19 -3.09920 -0.00261 -0.02195 0.00885 -0.00786 -3.10707 D20 0.03846 -0.00344 -0.01488 0.00216 -0.01766 0.02080 D21 -3.08733 -0.00117 -0.02393 0.02244 -0.00624 -3.09356 D22 -3.14126 -0.00629 -0.01836 -0.00049 -0.02234 3.11959 D23 0.01614 -0.00402 -0.02741 0.01979 -0.01092 0.00522 D24 1.21506 -0.00664 -0.01073 -0.06972 -0.07704 1.13801 D25 -1.04014 -0.03126 -0.05494 -0.18860 -0.24553 -1.28568 D26 -1.88734 -0.00370 -0.00744 -0.06663 -0.07207 -1.95941 D27 2.14065 -0.02832 -0.05165 -0.18551 -0.24056 1.90009 D28 -0.27061 -0.01673 0.00102 -0.11282 -0.11150 -0.38210 D29 -3.07431 0.00659 0.00440 0.01602 0.02071 -3.05360 D30 1.28884 0.00384 0.04202 -0.05191 -0.01698 1.27186 D31 2.85488 -0.01883 0.01150 -0.13317 -0.12169 2.73319 D32 0.05117 0.00449 0.01489 -0.00433 0.01052 0.06169 D33 -1.86886 0.00174 0.05250 -0.07226 -0.02717 -1.89603 D34 2.48947 -0.00216 0.01058 -0.00654 0.00239 2.49186 D35 -1.54225 0.02671 0.04216 0.16931 0.21229 -1.32995 D36 -0.63543 0.00006 -0.00072 0.01506 0.01352 -0.62192 D37 1.61604 0.02893 0.03086 0.19091 0.22342 1.83946 D38 0.25830 0.01585 0.00186 0.09555 0.09822 0.35652 D39 -2.86978 0.01344 -0.01514 0.08729 0.07131 -2.79847 D40 3.06744 -0.00711 0.00027 -0.03358 -0.03108 3.03636 D41 -0.06064 -0.00951 -0.01672 -0.04185 -0.05799 -0.11863 D42 -1.34905 0.01136 0.08968 -0.00416 0.08449 -1.26456 D43 1.80605 0.00896 0.07268 -0.01243 0.05758 1.86363 D44 0.90210 -0.00177 -0.03238 0.02276 -0.00824 0.89386 D45 -1.06783 -0.00141 -0.00798 -0.00164 -0.00710 -1.07493 D46 3.04945 0.00080 -0.01431 0.02605 0.00082 3.05026 D47 1.07951 0.00116 0.01010 0.00165 0.00196 1.08147 D48 -1.19662 0.00379 0.00185 0.01650 0.02128 -1.17534 D49 3.11663 0.00415 0.02626 -0.00789 0.02242 3.13906 D50 -0.05832 -0.00171 0.01602 -0.01451 -0.00677 -0.06509 D51 -2.26214 0.01201 0.08944 -0.01581 0.06849 -2.19365 Item Value Threshold Converged? Maximum Force 0.093113 0.000450 NO RMS Force 0.020961 0.000300 NO Maximum Displacement 0.392127 0.001800 NO RMS Displacement 0.126693 0.001200 NO Predicted change in Energy=-1.396181D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010781 0.489166 0.170042 2 6 0 -1.850853 1.361202 -0.255214 3 6 0 -0.409266 0.824996 -0.342068 4 6 0 -0.320463 -0.590336 -0.446292 5 6 0 -1.599477 -1.357619 -0.485781 6 6 0 -2.874901 -0.834502 0.027599 7 1 0 -3.923312 0.938170 0.542459 8 1 0 -1.931523 2.431584 -0.106983 9 1 0 -1.517523 -2.451977 -0.480115 10 1 0 -3.676804 -1.519392 0.266748 11 8 0 -0.878276 -0.916017 -3.206670 12 8 0 -1.954422 0.952095 -1.640675 13 16 0 -1.909689 -0.770824 -2.205168 14 6 0 0.609356 1.725023 -0.265896 15 1 0 0.666393 2.221688 0.704215 16 1 0 0.900813 2.411420 -1.037173 17 6 0 0.812895 -1.226883 -0.477388 18 1 0 0.801598 -2.183543 0.059286 19 1 0 1.533903 -1.344960 -1.267515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512192 0.000000 3 C 2.672623 1.540529 0.000000 4 C 2.963613 2.487389 1.421941 0.000000 5 C 2.415056 2.740134 2.490194 1.492032 0.000000 6 C 1.338226 2.439215 2.994986 2.609471 1.471025 7 H 1.083057 2.260603 3.625426 4.036642 3.424636 8 H 2.239315 1.083604 2.225680 3.441315 3.822539 9 H 3.361970 3.834321 3.462058 2.213549 1.097437 10 H 2.118311 3.450270 4.067385 3.554799 2.215346 11 O 4.233710 3.852626 3.384826 2.834945 2.849277 12 O 2.146833 1.448308 2.022385 2.544694 2.606634 13 S 2.905443 2.889864 2.875595 2.377364 1.843055 14 C 3.850036 2.486987 1.361412 2.501599 3.798681 15 H 4.099827 2.827979 2.050000 3.194532 4.400193 16 H 4.522498 3.047307 2.171685 3.294115 4.556439 17 C 4.240811 3.720631 2.392112 1.300253 2.415926 18 H 4.657239 4.438426 3.267811 2.013191 2.597000 19 H 5.107322 4.450240 3.056316 2.163917 3.229449 6 7 8 9 10 6 C 0.000000 7 H 2.122878 0.000000 8 H 3.402263 2.572797 0.000000 9 H 2.171745 4.280955 4.915261 0.000000 10 H 1.081349 2.485235 4.335423 2.467796 0.000000 11 O 3.801796 5.173608 4.682288 3.194043 4.501161 12 O 2.611962 2.939863 2.131108 3.622911 3.565545 13 S 2.433298 3.811141 3.828612 2.440466 3.129444 14 C 4.333284 4.670937 2.642072 4.692210 5.401954 15 H 4.726401 4.768540 2.729700 5.292945 5.748950 16 H 5.091734 5.285630 2.981239 5.459971 6.173011 17 C 3.742834 5.306524 4.588399 2.632814 4.560340 18 H 3.916320 5.683601 5.366283 2.396107 4.532133 19 H 4.623358 6.186266 5.255311 3.340162 5.434690 11 12 13 14 15 11 O 0.000000 12 O 2.664634 0.000000 13 S 1.444957 1.813588 0.000000 14 C 4.223304 3.010049 4.041733 0.000000 15 H 5.246543 3.738856 4.904674 1.091350 0.000000 16 H 4.352437 3.262853 4.403385 1.072826 1.767309 17 C 3.225783 3.709343 3.256635 2.966464 3.648327 18 H 3.885237 4.507520 3.804550 3.926779 4.454243 19 H 3.124568 4.193343 3.614851 3.358991 4.166686 16 17 18 19 16 H 0.000000 17 C 3.682165 0.000000 18 H 4.725013 1.096971 0.000000 19 H 3.816313 1.076148 1.732020 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 0.013745 -2.134377 0.416124 2 6 0 -0.998051 -1.367753 -0.405630 3 6 0 -1.427338 0.067985 -0.048419 4 6 0 -0.507019 0.759550 0.786247 5 6 0 0.739167 0.039173 1.178973 6 6 0 0.867065 -1.426218 1.165260 7 1 0 0.054190 -3.215334 0.362198 8 1 0 -1.721399 -1.929718 -0.984562 9 1 0 1.399675 0.550169 1.890999 10 1 0 1.647453 -1.900762 1.744155 11 8 0 1.415007 1.543196 -1.144718 12 8 0 0.025547 -0.729635 -1.207284 13 16 0 1.402807 0.235972 -0.529156 14 6 0 -2.629864 0.505968 -0.512684 15 1 0 -3.474163 -0.039225 -0.087280 16 1 0 -2.851978 0.774925 -1.527220 17 6 0 -0.723797 1.961007 1.233649 18 1 0 -0.367496 2.126181 2.257910 19 1 0 -0.659080 2.917727 0.745190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3605546 1.2540517 0.9974840 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 356.9835240496 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997695 -0.037526 -0.019058 0.053225 Ang= -7.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.154048804669 A.U. after 18 cycles NFock= 17 Conv=0.84D-08 -V/T= 1.0045 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 0.003545234 0.010180260 0.034850039 2 6 -0.010418300 -0.044751257 -0.002241332 3 6 0.011862018 0.020616433 0.017693766 4 6 -0.032129095 0.023384509 0.012151747 5 6 -0.008268517 -0.012692968 -0.011807389 6 6 -0.001602840 -0.004321513 0.024413753 7 1 0.000792490 0.004707846 -0.001026277 8 1 -0.003183246 0.004451950 -0.004279967 9 1 0.003896798 -0.003840746 0.009706251 10 1 -0.000218453 -0.004911711 0.000425267 11 8 0.002683798 -0.002031008 0.006651894 12 8 -0.008188140 0.021727332 -0.061752098 13 16 -0.020511401 0.030545533 -0.024015987 14 6 -0.026716925 0.029766428 0.008955013 15 1 -0.004482058 0.010963130 -0.002297570 16 1 0.027909662 -0.021639404 -0.005253307 17 6 0.040803147 -0.082164193 -0.012877578 18 1 0.005973119 -0.007073496 -0.000704499 19 1 0.018252709 0.027082874 0.011408274 ------------------------------------------------------------------- Cartesian Forces: Max 0.082164193 RMS 0.021587425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087162353 RMS 0.014717450 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.16D-01 DEPred=-1.40D-01 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 9.12D-01 DXNew= 1.4270D+00 2.7364D+00 Trust test= 8.33D-01 RLast= 9.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00673 0.00895 0.01681 0.01732 0.02077 Eigenvalues --- 0.02136 0.02155 0.02231 0.02310 0.02455 Eigenvalues --- 0.04310 0.04637 0.04790 0.05194 0.06966 Eigenvalues --- 0.08811 0.10699 0.11237 0.12782 0.14246 Eigenvalues --- 0.15774 0.15943 0.15991 0.16000 0.16002 Eigenvalues --- 0.16065 0.16734 0.20522 0.22891 0.24902 Eigenvalues --- 0.24961 0.30785 0.31920 0.32369 0.32424 Eigenvalues --- 0.32582 0.32823 0.34834 0.34959 0.34967 Eigenvalues --- 0.35021 0.38602 0.39501 0.42917 0.43101 Eigenvalues --- 0.46643 0.52985 0.55664 0.67829 0.87354 Eigenvalues --- 0.93603 RFO step: Lambda=-8.48904463D-02 EMin= 6.72632858D-03 Quartic linear search produced a step of 0.22537. Iteration 1 RMS(Cart)= 0.09898164 RMS(Int)= 0.01897989 Iteration 2 RMS(Cart)= 0.01932030 RMS(Int)= 0.00337926 Iteration 3 RMS(Cart)= 0.00097959 RMS(Int)= 0.00322837 Iteration 4 RMS(Cart)= 0.00000346 RMS(Int)= 0.00322837 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00322837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85763 -0.00042 0.00244 -0.00431 -0.00150 2.85613 R2 2.52888 0.00581 -0.02661 0.03927 0.01187 2.54075 R3 2.04668 0.00093 -0.00250 0.00178 -0.00071 2.04597 R4 2.91118 0.01114 -0.01890 0.01979 0.00187 2.91305 R5 2.04772 0.00405 -0.00385 0.00539 0.00154 2.04926 R6 2.73691 0.04060 0.00656 0.05206 0.06040 2.79731 R7 2.68708 0.03197 -0.01772 0.04109 0.02256 2.70964 R8 2.57270 0.01024 -0.02196 0.00119 -0.02077 2.55193 R9 2.81953 0.01841 -0.03306 0.03359 -0.00111 2.81842 R10 2.45712 0.08716 -0.06477 0.18473 0.11996 2.57709 R11 2.77984 0.01056 -0.00531 0.00154 -0.00488 2.77496 R12 2.07386 0.00417 -0.00272 0.00332 0.00060 2.07446 R13 3.48287 0.03987 0.00619 0.09188 0.09713 3.58000 R14 2.04345 0.00337 -0.00271 0.00823 0.00552 2.04898 R15 2.73057 -0.00249 -0.01642 -0.00193 -0.01835 2.71222 R16 3.42718 -0.00552 -0.00733 0.02182 0.01633 3.44351 R17 2.06235 0.00271 -0.00004 0.00561 0.00557 2.06792 R18 2.02735 -0.00249 -0.00526 -0.00874 -0.01400 2.01335 R19 2.07297 0.00576 -0.00052 0.00984 0.00932 2.08229 R20 2.03363 0.00088 -0.02303 -0.00193 -0.02496 2.00866 A1 2.05170 -0.00117 -0.00329 0.01100 0.00650 2.05820 A2 2.09891 -0.00434 -0.00159 -0.02682 -0.02806 2.07085 A3 2.13201 0.00534 0.00479 0.01566 0.02084 2.15285 A4 2.13285 0.00203 -0.00507 -0.02254 -0.03555 2.09730 A5 2.06469 -0.00506 -0.00263 -0.00547 -0.00999 2.05470 A6 1.62209 0.01571 0.05069 0.02618 0.07993 1.70202 A7 2.00556 -0.00465 -0.00341 -0.01009 -0.01522 1.99034 A8 1.48536 0.01961 0.01148 0.13195 0.14683 1.63219 A9 1.98729 -0.01690 -0.03527 -0.07176 -0.10759 1.87970 A10 1.99218 -0.00171 -0.00502 -0.00520 -0.01088 1.98130 A11 2.05657 -0.00156 -0.00279 -0.00333 -0.00576 2.05081 A12 2.23369 0.00335 0.00777 0.00884 0.01691 2.25060 A13 2.04909 -0.01266 0.00185 -0.01527 -0.01666 2.03243 A14 2.14536 0.00735 0.00891 0.00440 0.01495 2.16031 A15 2.08841 0.00537 -0.01080 0.01103 0.00181 2.09022 A16 2.15452 0.00143 0.00140 -0.01049 -0.01298 2.14154 A17 2.03606 -0.00629 -0.00519 -0.02622 -0.03475 2.00131 A18 1.57604 0.00985 -0.01031 0.07955 0.06807 1.64411 A19 2.00156 -0.00174 -0.00609 -0.00771 -0.01691 1.98465 A20 1.63727 -0.00304 0.02340 -0.02371 -0.00016 1.63711 A21 1.91227 0.00844 0.01349 0.04275 0.05841 1.97068 A22 2.06795 0.00016 -0.00535 -0.02155 -0.02959 2.03837 A23 2.12661 0.00343 0.00508 0.02800 0.03398 2.16060 A24 2.08854 -0.00364 0.00028 -0.00684 -0.00551 2.08303 A25 2.17043 -0.02500 -0.05508 -0.09833 -0.15114 2.01929 A26 2.08801 -0.01380 -0.02383 -0.02060 -0.04340 2.04461 A27 1.58704 0.01561 0.02614 0.05927 0.08509 1.67213 A28 1.90583 -0.00345 -0.01043 -0.02883 -0.03699 1.86884 A29 1.97110 0.00256 0.00328 0.02419 0.01714 1.98824 A30 2.19693 0.01611 0.03066 0.08184 0.10264 2.29957 A31 1.91101 -0.00425 -0.00144 0.00323 -0.00941 1.90160 A32 1.98916 0.01259 0.01519 0.05065 0.05678 2.04594 A33 2.28533 0.00319 0.00355 0.03782 0.03258 2.31791 A34 1.84462 -0.00207 0.00911 0.00702 0.00654 1.85116 D1 -0.39710 -0.02279 -0.03748 -0.08689 -0.12266 -0.51976 D2 -3.09793 -0.00156 -0.00026 0.01475 0.01422 -3.08370 D3 1.10499 0.01026 0.01135 0.08531 0.09488 1.19987 D4 2.77985 -0.01755 -0.02517 -0.08224 -0.10536 2.67448 D5 0.07902 0.00368 0.01205 0.01940 0.03152 0.11054 D6 -2.00125 0.01550 0.02366 0.08996 0.11217 -1.88907 D7 0.03601 0.00351 0.00925 -0.02234 -0.01196 0.02405 D8 -3.09188 0.00764 0.01541 0.01020 0.02728 -3.06460 D9 3.14153 -0.00205 -0.00324 -0.02801 -0.03120 3.11033 D10 0.01364 0.00208 0.00293 0.00453 0.00804 0.02168 D11 0.35704 0.02075 0.03409 0.10248 0.13444 0.49148 D12 -2.74640 0.01885 0.03477 0.09410 0.12620 -2.62020 D13 3.07159 0.00001 -0.00185 0.00522 0.00375 3.07534 D14 -0.03185 -0.00190 -0.00116 -0.00316 -0.00449 -0.03634 D15 -1.22063 -0.01003 -0.03610 -0.01340 -0.04715 -1.26778 D16 1.95912 -0.01194 -0.03541 -0.02178 -0.05540 1.90372 D17 -0.96373 0.00178 0.01648 -0.00683 -0.00064 -0.96437 D18 1.16706 0.00287 0.00059 -0.03034 -0.01853 1.14853 D19 -3.10707 0.00465 -0.00177 0.00965 0.00774 -3.09933 D20 0.02080 -0.00195 -0.00398 -0.01655 -0.02208 -0.00128 D21 -3.09356 -0.00435 -0.00141 -0.02390 -0.02689 -3.12045 D22 3.11959 0.00004 -0.00503 -0.00752 -0.01338 3.10620 D23 0.00522 -0.00236 -0.00246 -0.01487 -0.01819 -0.01297 D24 1.13801 -0.00867 -0.01736 -0.10333 -0.11835 1.01966 D25 -1.28568 -0.02826 -0.05534 -0.26827 -0.32521 -1.61089 D26 -1.95941 -0.01073 -0.01624 -0.11263 -0.12726 -2.08667 D27 1.90009 -0.03032 -0.05422 -0.27756 -0.33412 1.56596 D28 -0.38210 -0.01534 -0.02513 -0.09506 -0.12001 -0.50211 D29 -3.05360 0.00128 0.00467 0.01507 0.01805 -3.03555 D30 1.27186 -0.01237 -0.00383 -0.07138 -0.07672 1.19514 D31 2.73319 -0.01298 -0.02743 -0.08805 -0.11517 2.61802 D32 0.06169 0.00364 0.00237 0.02209 0.02289 0.08458 D33 -1.89603 -0.01001 -0.00612 -0.06437 -0.07189 -1.96792 D34 2.49186 0.00270 0.00054 0.03304 0.03221 2.52407 D35 -1.32995 0.02806 0.04784 0.21358 0.26288 -1.06708 D36 -0.62192 0.00051 0.00305 0.02592 0.02751 -0.59441 D37 1.83946 0.02588 0.05035 0.20646 0.25818 2.09764 D38 0.35652 0.01684 0.02214 0.11841 0.13995 0.49647 D39 -2.79847 0.01286 0.01607 0.08689 0.10287 -2.69559 D40 3.03636 -0.00061 -0.00700 0.00576 -0.00127 3.03510 D41 -0.11863 -0.00460 -0.01307 -0.02577 -0.03834 -0.15697 D42 -1.26456 0.00687 0.01904 0.03955 0.06000 -1.20457 D43 1.86363 0.00289 0.01298 0.00803 0.02292 1.88655 D44 0.89386 -0.00030 -0.00186 0.01965 0.01892 0.91278 D45 -1.07493 -0.00243 -0.00160 0.02194 0.02296 -1.05197 D46 3.05026 0.00181 0.00018 0.01456 0.01302 3.06329 D47 1.08147 -0.00032 0.00044 0.01684 0.01706 1.09853 D48 -1.17534 0.00080 0.00480 0.00702 0.01057 -1.16477 D49 3.13906 -0.00133 0.00505 0.00931 0.01460 -3.12952 D50 -0.06509 -0.00339 -0.00152 -0.00306 -0.00438 -0.06947 D51 -2.19365 0.00583 0.01544 0.00118 0.01701 -2.17664 Item Value Threshold Converged? Maximum Force 0.087162 0.000450 NO RMS Force 0.014717 0.000300 NO Maximum Displacement 0.452875 0.001800 NO RMS Displacement 0.110636 0.001200 NO Predicted change in Energy=-7.541303D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985903 0.473788 0.188193 2 6 0 -1.868278 1.341866 -0.342542 3 6 0 -0.417827 0.819895 -0.347869 4 6 0 -0.323654 -0.607318 -0.448921 5 6 0 -1.612170 -1.354018 -0.529964 6 6 0 -2.855060 -0.859621 0.075943 7 1 0 -3.868585 0.953318 0.592072 8 1 0 -1.951471 2.413810 -0.201172 9 1 0 -1.511060 -2.446720 -0.500834 10 1 0 -3.625702 -1.567281 0.360501 11 8 0 -1.048911 -0.844861 -3.278356 12 8 0 -2.071287 1.060632 -1.781605 13 16 0 -2.043923 -0.698995 -2.254345 14 6 0 0.572697 1.729389 -0.224086 15 1 0 0.514889 2.326532 0.691098 16 1 0 1.140464 2.263402 -0.950439 17 6 0 0.856175 -1.291261 -0.447968 18 1 0 0.868525 -2.274369 0.049561 19 1 0 1.698749 -1.278895 -1.095852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511398 0.000000 3 C 2.646160 1.541521 0.000000 4 C 2.943174 2.489276 1.433881 0.000000 5 C 2.396615 2.714499 2.487068 1.491444 0.000000 6 C 1.344507 2.448553 2.990066 2.597529 1.468444 7 H 1.082680 2.241808 3.578969 4.010709 3.416749 8 H 2.232787 1.084422 2.216788 3.440695 3.797335 9 H 3.343543 3.808679 3.448090 2.189983 1.097756 10 H 2.145925 3.470727 4.060893 3.532735 2.211949 11 O 4.184224 3.751285 3.428911 2.930550 2.851344 12 O 2.249669 1.480272 2.201700 2.759044 2.758247 13 S 2.868577 2.801955 2.930164 2.495453 1.894454 14 C 3.796069 2.474382 1.350423 2.512807 3.791386 15 H 3.992633 2.778032 2.054110 3.257341 4.422875 16 H 4.639623 3.204886 2.207957 3.261318 4.565032 17 C 4.275705 3.790397 2.467808 1.363735 2.470504 18 H 4.735842 4.552031 3.374481 2.109226 2.708642 19 H 5.163974 4.489938 3.073157 2.227027 3.359771 6 7 8 9 10 6 C 0.000000 7 H 2.140179 0.000000 8 H 3.407141 2.537242 0.000000 9 H 2.158215 4.279325 4.889632 0.000000 10 H 1.084271 2.542840 4.355182 2.446839 0.000000 11 O 3.809688 5.115098 4.571938 3.239469 4.516971 12 O 2.784269 2.979284 2.084038 3.775678 3.729712 13 S 2.472648 3.763192 3.730096 2.532447 3.177006 14 C 4.306102 4.581854 2.615412 4.675310 5.369947 15 H 4.678305 4.594602 2.624251 5.320630 5.693467 16 H 5.174064 5.402428 3.184978 5.423833 6.253721 17 C 3.772806 5.333214 4.655247 2.634707 4.562568 18 H 3.983377 5.757820 5.476702 2.448482 4.560124 19 H 4.720813 6.231137 5.268835 3.467094 5.527559 11 12 13 14 15 11 O 0.000000 12 O 2.629909 0.000000 13 S 1.435244 1.822229 0.000000 14 C 4.311026 3.140662 4.106788 0.000000 15 H 5.315992 3.795401 4.937304 1.094295 0.000000 16 H 4.458011 3.528858 4.540516 1.065419 1.757831 17 C 3.440890 3.984974 3.467614 3.042172 3.808198 18 H 4.098180 4.808107 4.033874 4.023987 4.658853 19 H 3.535724 4.489634 3.960554 3.328324 4.194498 16 17 18 19 16 H 0.000000 17 C 3.601239 0.000000 18 H 4.654601 1.101902 0.000000 19 H 3.588968 1.062939 1.729801 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 0.342801 -2.006416 0.641671 2 6 0 -0.632160 -1.498638 -0.395603 3 6 0 -1.424978 -0.200823 -0.143796 4 6 0 -0.746872 0.726649 0.714099 5 6 0 0.590396 0.305468 1.222749 6 6 0 0.953986 -1.102484 1.427201 7 1 0 0.551160 -3.068072 0.682513 8 1 0 -1.164319 -2.233073 -0.990062 9 1 0 1.036713 0.987872 1.957729 10 1 0 1.719170 -1.353725 2.153159 11 8 0 1.271847 1.629549 -1.208834 12 8 0 0.352814 -0.833581 -1.278060 13 16 0 1.422619 0.404606 -0.476231 14 6 0 -2.646775 -0.096723 -0.709497 15 1 0 -3.342130 -0.887698 -0.412308 16 1 0 -2.965143 0.312154 -1.640399 17 6 0 -1.267659 1.928534 1.093607 18 1 0 -1.038633 2.277757 2.113303 19 1 0 -1.568443 2.789944 0.548317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3247346 1.1805931 0.9886466 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 353.4500248835 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993599 0.044785 0.043290 -0.094245 Ang= 12.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.847352015131E-01 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 1.0025 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 0.004988963 0.003784847 0.020340664 2 6 -0.006881032 -0.034010524 -0.020635016 3 6 -0.001474751 0.007358357 0.005982191 4 6 0.033974668 -0.016262669 -0.001055711 5 6 -0.000012998 -0.003579712 -0.015645888 6 6 -0.000568099 0.008316070 0.017059765 7 1 0.000455945 0.002280531 0.000057098 8 1 -0.003440793 0.005999641 0.000295205 9 1 0.002462242 -0.002657093 0.001419888 10 1 0.000733151 -0.001210516 0.001409440 11 8 0.010693948 -0.003596806 -0.003045559 12 8 0.000015761 -0.008636134 -0.008321039 13 16 -0.018514090 0.030578368 -0.000786505 14 6 -0.018486549 0.025999945 0.009356010 15 1 -0.006075464 0.012290105 -0.005446250 16 1 0.023151061 -0.023312330 -0.001026373 17 6 -0.029893036 -0.029519448 -0.002969611 18 1 -0.001822655 0.001543174 -0.005503364 19 1 0.010693727 0.024634192 0.008515057 ------------------------------------------------------------------- Cartesian Forces: Max 0.034010524 RMS 0.013797475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025721310 RMS 0.007305882 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.93D-02 DEPred=-7.54D-02 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-01 DXNew= 2.4000D+00 2.4895D+00 Trust test= 9.19D-01 RLast= 8.30D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.00882 0.01388 0.01598 0.01697 Eigenvalues --- 0.01745 0.02138 0.02159 0.02234 0.02570 Eigenvalues --- 0.04389 0.04861 0.04921 0.05219 0.07640 Eigenvalues --- 0.08924 0.10696 0.11008 0.12815 0.14449 Eigenvalues --- 0.15424 0.15933 0.15974 0.15982 0.16042 Eigenvalues --- 0.16057 0.17077 0.19775 0.22860 0.24924 Eigenvalues --- 0.25015 0.31592 0.32140 0.32386 0.32494 Eigenvalues --- 0.32811 0.32933 0.34857 0.34957 0.34970 Eigenvalues --- 0.35021 0.39091 0.40317 0.42775 0.43330 Eigenvalues --- 0.46938 0.54562 0.57572 0.64245 0.88383 Eigenvalues --- 0.91623 RFO step: Lambda=-6.92892659D-02 EMin= 6.63710053D-03 Quartic linear search produced a step of 1.04805. Iteration 1 RMS(Cart)= 0.10779764 RMS(Int)= 0.07607154 Iteration 2 RMS(Cart)= 0.05143861 RMS(Int)= 0.03433139 Iteration 3 RMS(Cart)= 0.02815452 RMS(Int)= 0.00786432 Iteration 4 RMS(Cart)= 0.00414764 RMS(Int)= 0.00653713 Iteration 5 RMS(Cart)= 0.00008216 RMS(Int)= 0.00653657 Iteration 6 RMS(Cart)= 0.00000086 RMS(Int)= 0.00653657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00486 -0.00157 -0.01479 -0.01464 2.84149 R2 2.54075 -0.00477 0.01244 -0.00548 0.00854 2.54929 R3 2.04597 0.00066 -0.00075 0.00225 0.00150 2.04747 R4 2.91305 -0.00076 0.00196 -0.02807 -0.02295 2.89010 R5 2.04926 0.00623 0.00162 0.01866 0.02028 2.06954 R6 2.79731 0.00208 0.06330 -0.04835 0.01604 2.81335 R7 2.70964 0.01286 0.02365 0.00648 0.03143 2.74107 R8 2.55193 0.00932 -0.02176 0.03139 0.00963 2.56156 R9 2.81842 0.00273 -0.00116 -0.01602 -0.01924 2.79918 R10 2.57709 -0.01651 0.12573 -0.18054 -0.05481 2.52227 R11 2.77496 0.01005 -0.00511 0.01848 0.01303 2.78798 R12 2.07446 0.00291 0.00063 0.00522 0.00585 2.08031 R13 3.58000 0.01368 0.10180 -0.04045 0.05876 3.63876 R14 2.04898 0.00064 0.00579 -0.00112 0.00467 2.05364 R15 2.71222 0.00995 -0.01924 0.01526 -0.00397 2.70824 R16 3.44351 -0.01611 0.01711 -0.07142 -0.05682 3.38669 R17 2.06792 0.00247 0.00583 0.00595 0.01178 2.07970 R18 2.01335 0.00135 -0.01467 0.01160 -0.00307 2.01028 R19 2.08229 -0.00388 0.00977 -0.02381 -0.01404 2.06825 R20 2.00866 0.00357 -0.02616 0.01218 -0.01398 1.99468 A1 2.05820 -0.00227 0.00682 -0.01140 -0.00902 2.04918 A2 2.07085 -0.00113 -0.02941 0.00321 -0.02460 2.04625 A3 2.15285 0.00318 0.02184 0.00701 0.03071 2.18355 A4 2.09730 0.00027 -0.03726 -0.02164 -0.07988 2.01741 A5 2.05470 -0.00486 -0.01047 -0.01781 -0.03258 2.02212 A6 1.70202 0.00965 0.08377 0.03510 0.12518 1.82720 A7 1.99034 -0.00170 -0.01595 0.01177 -0.00881 1.98154 A8 1.63219 0.00620 0.15388 -0.01603 0.14484 1.77702 A9 1.87970 -0.00435 -0.11276 0.02889 -0.08466 1.79504 A10 1.98130 -0.00012 -0.01140 0.00688 -0.00739 1.97391 A11 2.05081 0.00233 -0.00604 0.01419 0.00954 2.06035 A12 2.25060 -0.00216 0.01773 -0.02083 -0.00179 2.24881 A13 2.03243 -0.00686 -0.01746 -0.00207 -0.02776 2.00468 A14 2.16031 0.00306 0.01567 -0.00191 0.01784 2.17815 A15 2.09022 0.00384 0.00189 0.00412 0.01008 2.10030 A16 2.14154 -0.00375 -0.01360 -0.04410 -0.07313 2.06841 A17 2.00131 -0.00270 -0.03642 0.00504 -0.03861 1.96269 A18 1.64411 0.00419 0.07134 0.00644 0.07975 1.72387 A19 1.98465 0.00125 -0.01772 0.01249 -0.01206 1.97259 A20 1.63711 0.00071 -0.00016 0.04789 0.05345 1.69056 A21 1.97068 0.00366 0.06122 -0.01659 0.04436 2.01504 A22 2.03837 0.00165 -0.03101 0.01358 -0.02420 2.01417 A23 2.16060 -0.00020 0.03562 -0.01175 0.02599 2.18658 A24 2.08303 -0.00162 -0.00577 -0.00278 -0.00612 2.07691 A25 2.01929 -0.00202 -0.15840 0.05571 -0.10140 1.91789 A26 2.04461 -0.01002 -0.04548 -0.04032 -0.08333 1.96128 A27 1.67213 0.00354 0.08918 -0.01689 0.06848 1.74061 A28 1.86884 0.00211 -0.03877 0.01653 -0.01825 1.85058 A29 1.98824 0.00471 0.01796 0.03875 0.03596 2.02420 A30 2.29957 0.00026 0.10758 -0.03809 0.04889 2.34847 A31 1.90160 -0.00058 -0.00986 0.02387 -0.00702 1.89458 A32 2.04594 0.00526 0.05951 0.01821 0.05889 2.10483 A33 2.31791 -0.00871 0.03415 -0.06994 -0.05460 2.26332 A34 1.85116 0.00701 0.00685 0.07033 0.05825 1.90941 D1 -0.51976 -0.01422 -0.12855 -0.06114 -0.18297 -0.70273 D2 -3.08370 -0.00191 0.01491 -0.01344 0.00047 -3.08324 D3 1.19987 -0.00101 0.09944 -0.06347 0.03675 1.23661 D4 2.67448 -0.00977 -0.11043 -0.03723 -0.14229 2.53219 D5 0.11054 0.00254 0.03303 0.01047 0.04115 0.15169 D6 -1.88907 0.00345 0.11756 -0.03956 0.07742 -1.81165 D7 0.02405 0.00114 -0.01253 -0.00550 -0.01602 0.00803 D8 -3.06460 0.00522 0.02859 0.01543 0.04549 -3.01910 D9 3.11033 -0.00369 -0.03270 -0.03079 -0.06217 3.04816 D10 0.02168 0.00039 0.00843 -0.00985 -0.00065 0.02103 D11 0.49148 0.01382 0.14090 0.06584 0.20012 0.69160 D12 -2.62020 0.01225 0.13226 0.05862 0.18483 -2.43537 D13 3.07534 0.00092 0.00393 0.01107 0.01424 3.08958 D14 -0.03634 -0.00065 -0.00471 0.00385 -0.00104 -0.03739 D15 -1.26778 -0.00124 -0.04942 0.03821 -0.00928 -1.27706 D16 1.90372 -0.00282 -0.05806 0.03099 -0.02456 1.87916 D17 -0.96437 0.00053 -0.00067 0.02067 0.00599 -0.95838 D18 1.14853 0.00345 -0.01942 0.00085 0.00027 1.14880 D19 -3.09933 0.00303 0.00811 0.01388 0.02064 -3.07869 D20 -0.00128 -0.00041 -0.02314 -0.00027 -0.02475 -0.02603 D21 -3.12045 -0.00254 -0.02818 -0.00749 -0.03577 3.12696 D22 3.10620 0.00148 -0.01403 0.00879 -0.00721 3.09899 D23 -0.01297 -0.00065 -0.01907 0.00158 -0.01823 -0.03120 D24 1.01966 -0.01248 -0.12404 -0.22320 -0.34598 0.67367 D25 -1.61089 -0.02381 -0.34084 -0.29709 -0.63974 -2.25063 D26 -2.08667 -0.01439 -0.13338 -0.23241 -0.36397 -2.45064 D27 1.56596 -0.02572 -0.35017 -0.30630 -0.65773 0.90824 D28 -0.50211 -0.00989 -0.12577 -0.05710 -0.17807 -0.68018 D29 -3.03555 -0.00121 0.01892 -0.01615 0.00068 -3.03487 D30 1.19514 -0.00687 -0.08041 -0.00234 -0.08129 1.11385 D31 2.61802 -0.00785 -0.12071 -0.05027 -0.16745 2.45057 D32 0.08458 0.00082 0.02399 -0.00931 0.01130 0.09588 D33 -1.96792 -0.00483 -0.07534 0.00450 -0.07067 -2.03859 D34 2.52407 0.00626 0.03375 0.11018 0.14252 2.66659 D35 -1.06708 0.01983 0.27551 0.18971 0.46549 -0.60159 D36 -0.59441 0.00419 0.02883 0.10282 0.13138 -0.46302 D37 2.09764 0.01776 0.27059 0.18235 0.45435 2.55199 D38 0.49647 0.01172 0.14667 0.06411 0.20650 0.70297 D39 -2.69559 0.00787 0.10782 0.04383 0.15017 -2.54542 D40 3.03510 0.00192 -0.00133 0.02143 0.01839 3.05348 D41 -0.15697 -0.00194 -0.04019 0.00115 -0.03794 -0.19491 D42 -1.20457 0.00680 0.06288 0.03163 0.09423 -1.11033 D43 1.88655 0.00295 0.02402 0.01135 0.03791 1.92446 D44 0.91278 0.00097 0.01983 0.00393 0.02692 0.93970 D45 -1.05197 -0.00038 0.02406 0.00772 0.03802 -1.01395 D46 3.06329 -0.00220 0.01365 -0.03354 -0.02338 3.03990 D47 1.09853 -0.00354 0.01788 -0.02974 -0.01228 1.08625 D48 -1.16477 0.00066 0.01107 0.00013 0.00841 -1.15636 D49 -3.12952 -0.00069 0.01530 0.00392 0.01952 -3.11001 D50 -0.06947 -0.00282 -0.00459 -0.00913 -0.01245 -0.08192 D51 -2.17664 0.00598 0.01783 0.03685 0.05594 -2.12070 Item Value Threshold Converged? Maximum Force 0.025721 0.000450 NO RMS Force 0.007306 0.000300 NO Maximum Displacement 0.623886 0.001800 NO RMS Displacement 0.167570 0.001200 NO Predicted change in Energy=-7.104702D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.914659 0.458289 0.241801 2 6 0 -1.887630 1.301099 -0.462366 3 6 0 -0.445073 0.802406 -0.365814 4 6 0 -0.333101 -0.639713 -0.474161 5 6 0 -1.621834 -1.355081 -0.620985 6 6 0 -2.782702 -0.881570 0.156699 7 1 0 -3.749402 0.974310 0.700977 8 1 0 -1.985831 2.383751 -0.329762 9 1 0 -1.501261 -2.448919 -0.591714 10 1 0 -3.504511 -1.607786 0.520856 11 8 0 -1.169446 -0.793857 -3.330747 12 8 0 -2.177374 1.117381 -1.911057 13 16 0 -2.169573 -0.628002 -2.317766 14 6 0 0.535285 1.719676 -0.178874 15 1 0 0.294188 2.551299 0.500421 16 1 0 1.459336 1.933256 -0.660718 17 6 0 0.814917 -1.319540 -0.436840 18 1 0 0.837493 -2.355910 -0.085702 19 1 0 1.768847 -1.051796 -0.800837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503652 0.000000 3 C 2.566412 1.529375 0.000000 4 C 2.895281 2.486654 1.450512 0.000000 5 C 2.388327 2.674154 2.470756 1.481263 0.000000 6 C 1.349028 2.438942 2.928022 2.541068 1.475338 7 H 1.083474 2.219539 3.476519 3.956909 3.420554 8 H 2.212874 1.095154 2.208141 3.448724 3.767781 9 H 3.338307 3.772087 3.426030 2.156767 1.100852 10 H 2.166671 3.470251 3.994418 3.461945 2.216334 11 O 4.168541 3.623843 3.444358 2.980489 2.804003 12 O 2.369133 1.488762 2.342617 2.924618 2.843586 13 S 2.878639 2.691362 2.971546 2.602238 1.925546 14 C 3.697321 2.475095 1.355519 2.531404 3.781899 15 H 3.839828 2.692636 2.086982 3.394976 4.493162 16 H 4.703392 3.411912 2.234403 3.141306 4.506478 17 C 4.187000 3.764593 2.468861 1.334730 2.443958 18 H 4.701661 4.576230 3.420292 2.113415 2.708593 19 H 5.030178 4.361250 2.920403 2.166730 3.408966 6 7 8 9 10 6 C 0.000000 7 H 2.162183 0.000000 8 H 3.396170 2.481759 0.000000 9 H 2.158424 4.294610 4.863962 0.000000 10 H 1.086742 2.599929 4.354573 2.440968 0.000000 11 O 3.843510 5.102684 4.446301 3.217395 4.577101 12 O 2.939021 3.051961 2.034914 3.862161 3.886133 13 S 2.561875 3.765112 3.613388 2.596466 3.286307 14 C 4.229436 4.437145 2.611473 4.657804 5.280301 15 H 4.622769 4.344852 2.432234 5.423889 5.632808 16 H 5.156191 5.468522 3.490222 5.288984 6.210867 17 C 3.672462 5.233487 4.644353 2.581505 4.433704 18 H 3.916408 5.722660 5.522238 2.394676 4.447539 19 H 4.654295 6.067259 5.111018 3.562204 5.464825 11 12 13 14 15 11 O 0.000000 12 O 2.585396 0.000000 13 S 1.433141 1.792159 0.000000 14 C 4.377015 3.274407 4.171656 0.000000 15 H 5.292461 3.738980 4.911237 1.100530 0.000000 16 H 4.634295 3.931241 4.740762 1.063795 1.757211 17 C 3.548060 4.131066 3.594898 3.062935 4.016592 18 H 4.122878 4.948242 4.124345 4.087837 4.971863 19 H 3.885942 4.637951 4.241678 3.096703 4.104898 16 17 18 19 16 H 0.000000 17 C 3.323563 0.000000 18 H 4.371987 1.094473 0.000000 19 H 3.004325 1.055539 1.754865 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 0.214348 -1.901579 0.844977 2 6 0 -0.487519 -1.454485 -0.407404 3 6 0 -1.398963 -0.235907 -0.254675 4 6 0 -0.845365 0.783101 0.616610 5 6 0 0.465929 0.444230 1.216456 6 6 0 0.699651 -0.943051 1.660808 7 1 0 0.367365 -2.966337 0.974561 8 1 0 -0.920981 -2.250459 -1.022139 9 1 0 0.798343 1.193454 1.951329 10 1 0 1.318383 -1.118490 2.536822 11 8 0 1.401902 1.537094 -1.190209 12 8 0 0.595797 -0.917913 -1.276270 13 16 0 1.511145 0.347925 -0.397847 14 6 0 -2.586930 -0.242661 -0.907454 15 1 0 -3.116335 -1.207096 -0.935058 16 1 0 -3.084364 0.435264 -1.559096 17 6 0 -1.435935 1.946087 0.899800 18 1 0 -1.231830 2.458971 1.844873 19 1 0 -2.041784 2.560045 0.291390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3299653 1.1314400 0.9898401 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 352.4324863579 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998002 0.034527 0.052294 -0.008034 Ang= 7.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.169968937049E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 -0.002523838 -0.003837602 0.004776885 2 6 -0.004382487 -0.007528715 -0.019680848 3 6 0.013848373 0.023606464 0.000440360 4 6 0.013001244 0.000801982 -0.003294830 5 6 -0.011166958 -0.001469933 -0.009474862 6 6 -0.002969996 0.013030352 0.004361153 7 1 0.001118896 -0.000995488 0.002396191 8 1 -0.002254126 0.004954594 0.002307173 9 1 -0.001365959 -0.001817741 -0.005370171 10 1 0.002446265 0.001624193 0.002874224 11 8 0.013351065 -0.004907112 -0.009784501 12 8 0.004546367 -0.025958931 0.021760151 13 16 -0.014292074 0.019241509 0.009150564 14 6 -0.026911563 0.007941406 0.004767907 15 1 -0.001484584 0.004946830 -0.011175089 16 1 0.010382181 -0.020160867 0.005610810 17 6 -0.000003856 -0.024540426 0.001862448 18 1 -0.001252836 0.000352901 -0.007894751 19 1 0.009913886 0.014716585 0.006367187 ------------------------------------------------------------------- Cartesian Forces: Max 0.026911563 RMS 0.010762008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018059482 RMS 0.006398592 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.77D-02 DEPred=-7.10D-02 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.41D+00 DXNew= 4.0363D+00 4.2213D+00 Trust test= 9.53D-01 RLast= 1.41D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00808 0.00843 0.00906 0.01246 0.01697 Eigenvalues --- 0.01738 0.02138 0.02173 0.02271 0.02663 Eigenvalues --- 0.04168 0.04580 0.05442 0.05678 0.07626 Eigenvalues --- 0.08419 0.10073 0.10808 0.12702 0.14167 Eigenvalues --- 0.14880 0.15831 0.15921 0.15958 0.16036 Eigenvalues --- 0.16244 0.17609 0.18992 0.22465 0.24948 Eigenvalues --- 0.25206 0.31772 0.32331 0.32487 0.32789 Eigenvalues --- 0.32812 0.34118 0.34822 0.34969 0.34996 Eigenvalues --- 0.35043 0.38799 0.40266 0.42490 0.43226 Eigenvalues --- 0.46922 0.54855 0.57130 0.65443 0.88282 Eigenvalues --- 0.91879 RFO step: Lambda=-3.37461348D-02 EMin= 8.08103522D-03 Quartic linear search produced a step of 0.77794. Iteration 1 RMS(Cart)= 0.09920776 RMS(Int)= 0.08412686 Iteration 2 RMS(Cart)= 0.05772532 RMS(Int)= 0.04033587 Iteration 3 RMS(Cart)= 0.03121633 RMS(Int)= 0.01129358 Iteration 4 RMS(Cart)= 0.01020474 RMS(Int)= 0.00497930 Iteration 5 RMS(Cart)= 0.00034902 RMS(Int)= 0.00496725 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00496725 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.00496725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84149 -0.00005 -0.01139 0.00988 0.00074 2.84223 R2 2.54929 -0.00908 0.00665 -0.00956 0.00002 2.54931 R3 2.04747 -0.00032 0.00117 -0.00165 -0.00049 2.04698 R4 2.89010 -0.00086 -0.01786 -0.00781 -0.02376 2.86634 R5 2.06954 0.00538 0.01578 0.00877 0.02455 2.09409 R6 2.81335 -0.01755 0.01248 -0.04768 -0.03524 2.77811 R7 2.74107 0.00919 0.02445 0.00830 0.03469 2.77576 R8 2.56156 -0.01806 0.00749 -0.09637 -0.08888 2.47268 R9 2.79918 0.01335 -0.01497 0.03937 0.02401 2.82320 R10 2.52227 0.01228 -0.04264 0.06507 0.02243 2.54470 R11 2.78798 0.00797 0.01013 0.01131 0.02174 2.80972 R12 2.08031 0.00151 0.00455 0.00028 0.00483 2.08514 R13 3.63876 -0.00274 0.04571 -0.05130 -0.00810 3.63066 R14 2.05364 -0.00175 0.00363 -0.00794 -0.00431 2.04934 R15 2.70824 0.01680 -0.00309 0.02279 0.01970 2.72794 R16 3.38669 -0.01478 -0.04421 -0.03079 -0.07960 3.30709 R17 2.07970 -0.00283 0.00917 -0.01918 -0.01001 2.06969 R18 2.01028 0.00243 -0.00239 0.00917 0.00678 2.01706 R19 2.06825 -0.00289 -0.01092 -0.00591 -0.01683 2.05142 R20 1.99468 0.01050 -0.01088 0.03446 0.02358 2.01826 A1 2.04918 -0.00219 -0.00702 -0.00568 -0.01774 2.03144 A2 2.04625 0.00249 -0.01914 0.02682 0.00977 2.05602 A3 2.18355 -0.00045 0.02389 -0.01947 0.00674 2.19029 A4 2.01741 0.00240 -0.06214 0.01625 -0.06367 1.95375 A5 2.02212 -0.00298 -0.02534 0.00298 -0.02500 1.99713 A6 1.82720 -0.00074 0.09738 -0.02715 0.07622 1.90342 A7 1.98154 -0.00189 -0.00685 0.00653 -0.00486 1.97667 A8 1.77702 -0.00038 0.11267 -0.06727 0.05157 1.82859 A9 1.79504 0.00453 -0.06586 0.05931 -0.00813 1.78690 A10 1.97391 0.00023 -0.00575 0.00602 -0.00400 1.96991 A11 2.06035 0.00692 0.00742 0.03017 0.03963 2.09998 A12 2.24881 -0.00714 -0.00139 -0.03616 -0.03552 2.21329 A13 2.00468 -0.00670 -0.02159 -0.00082 -0.02928 1.97540 A14 2.17815 -0.00097 0.01388 -0.01966 -0.00244 2.17571 A15 2.10030 0.00768 0.00784 0.02059 0.03176 2.13206 A16 2.06841 -0.00402 -0.05689 -0.01268 -0.08430 1.98411 A17 1.96269 -0.00020 -0.03004 0.02124 -0.01338 1.94931 A18 1.72387 0.00340 0.06204 -0.01640 0.05218 1.77604 A19 1.97259 0.00232 -0.00938 0.01586 0.00145 1.97405 A20 1.69056 0.00040 0.04158 0.03088 0.07815 1.76871 A21 2.01504 -0.00189 0.03451 -0.05036 -0.01881 1.99623 A22 2.01417 0.00347 -0.01882 0.01926 -0.00649 2.00768 A23 2.18658 -0.00294 0.02022 -0.02211 0.00102 2.18760 A24 2.07691 -0.00072 -0.00476 0.00542 0.00341 2.08032 A25 1.91789 0.01256 -0.07888 0.10029 0.02096 1.93884 A26 1.96128 -0.00426 -0.06482 -0.00473 -0.06822 1.89307 A27 1.74061 -0.00563 0.05328 -0.05509 -0.00693 1.73368 A28 1.85058 0.00584 -0.01420 0.03059 0.01864 1.86923 A29 2.02420 0.00978 0.02798 0.06202 0.07674 2.10094 A30 2.34847 -0.01476 0.03804 -0.11830 -0.09352 2.25494 A31 1.89458 0.00528 -0.00546 0.05140 0.03268 1.92726 A32 2.10483 0.00482 0.04581 0.02094 0.05262 2.15745 A33 2.26332 -0.00940 -0.04247 -0.04870 -0.10531 2.15800 A34 1.90941 0.00486 0.04532 0.02432 0.05546 1.96487 D1 -0.70273 -0.00604 -0.14234 0.02086 -0.11469 -0.81742 D2 -3.08324 -0.00226 0.00036 -0.01301 -0.01318 -3.09642 D3 1.23661 -0.00584 0.02859 -0.06917 -0.03879 1.19782 D4 2.53219 -0.00431 -0.11069 0.00352 -0.10245 2.42975 D5 0.15169 -0.00053 0.03201 -0.03035 -0.00094 0.15075 D6 -1.81165 -0.00411 0.06023 -0.08651 -0.02655 -1.83820 D7 0.00803 -0.00121 -0.01247 -0.01077 -0.02277 -0.01474 D8 -3.01910 0.00068 0.03539 -0.03795 -0.00342 -3.02252 D9 3.04816 -0.00293 -0.04836 0.01090 -0.03605 3.01212 D10 0.02103 -0.00104 -0.00051 -0.01628 -0.01670 0.00433 D11 0.69160 0.00511 0.15568 -0.02499 0.12454 0.81614 D12 -2.43537 0.00422 0.14379 -0.02673 0.11225 -2.32311 D13 3.08958 0.00089 0.01108 0.00643 0.01600 3.10558 D14 -0.03739 -0.00001 -0.00081 0.00468 0.00371 -0.03367 D15 -1.27706 0.00520 -0.00722 0.04118 0.03282 -1.24424 D16 1.87916 0.00430 -0.01911 0.03944 0.02053 1.89969 D17 -0.95838 0.00081 0.00466 0.01867 0.01785 -0.94053 D18 1.14880 0.00300 0.00021 -0.00305 0.00498 1.15378 D19 -3.07869 0.00243 0.01605 0.00044 0.01609 -3.06260 D20 -0.02603 0.00166 -0.01925 0.01691 -0.00227 -0.02830 D21 3.12696 -0.00020 -0.02783 0.00564 -0.01991 3.10705 D22 3.09899 0.00283 -0.00561 0.01963 0.01178 3.11078 D23 -0.03120 0.00097 -0.01418 0.00837 -0.00585 -0.03706 D24 0.67367 -0.01081 -0.26915 -0.17089 -0.44100 0.23268 D25 -2.25063 -0.01409 -0.49768 -0.14891 -0.64765 -2.89828 D26 -2.45064 -0.01197 -0.28315 -0.17349 -0.45558 -2.90623 D27 0.90824 -0.01524 -0.51167 -0.15152 -0.66223 0.24600 D28 -0.68018 -0.00369 -0.13853 0.00953 -0.12138 -0.80156 D29 -3.03487 -0.00264 0.00053 -0.02663 -0.02620 -3.06107 D30 1.11385 -0.00234 -0.06324 0.03245 -0.02878 1.08507 D31 2.45057 -0.00197 -0.13026 0.01997 -0.10448 2.34609 D32 0.09588 -0.00093 0.00879 -0.01619 -0.00930 0.08658 D33 -2.03859 -0.00062 -0.05498 0.04289 -0.01188 -2.05046 D34 2.66659 0.00779 0.11087 0.14668 0.25722 2.92380 D35 -0.60159 0.01142 0.36212 0.11021 0.47106 -0.13052 D36 -0.46302 0.00592 0.10221 0.13498 0.23846 -0.22456 D37 2.55199 0.00955 0.35346 0.09851 0.45231 3.00429 D38 0.70297 0.00582 0.16064 -0.01187 0.14293 0.84590 D39 -2.54542 0.00387 0.11683 0.01148 0.12474 -2.42068 D40 3.05348 0.00368 0.01430 0.02665 0.03939 3.09287 D41 -0.19491 0.00173 -0.02951 0.05000 0.02120 -0.17371 D42 -1.11033 0.00265 0.07331 -0.00766 0.06506 -1.04528 D43 1.92446 0.00071 0.02949 0.01569 0.04687 1.97133 D44 0.93970 0.00135 0.02094 -0.01097 0.01097 0.95067 D45 -1.01395 -0.00091 0.02958 -0.01584 0.01588 -0.99807 D46 3.03990 -0.00195 -0.01819 -0.02020 -0.04025 2.99965 D47 1.08625 -0.00421 -0.00955 -0.02506 -0.03534 1.05091 D48 -1.15636 0.00027 0.00655 -0.00304 0.00252 -1.15383 D49 -3.11001 -0.00199 0.01518 -0.00790 0.00743 -3.10258 D50 -0.08192 -0.00099 -0.00969 0.00416 -0.00555 -0.08747 D51 -2.12070 0.00400 0.04352 0.02152 0.06574 -2.05496 Item Value Threshold Converged? Maximum Force 0.018059 0.000450 NO RMS Force 0.006399 0.000300 NO Maximum Displacement 0.786688 0.001800 NO RMS Displacement 0.173836 0.001200 NO Predicted change in Energy=-4.345273D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865958 0.465757 0.297627 2 6 0 -1.915825 1.289743 -0.527256 3 6 0 -0.482195 0.815960 -0.382619 4 6 0 -0.347684 -0.641646 -0.504548 5 6 0 -1.654091 -1.338072 -0.705148 6 6 0 -2.725935 -0.873424 0.214608 7 1 0 -3.659403 0.983837 0.822409 8 1 0 -2.029693 2.384677 -0.400224 9 1 0 -1.534629 -2.434973 -0.711742 10 1 0 -3.393341 -1.602750 0.660381 11 8 0 -1.200811 -0.793388 -3.356531 12 8 0 -2.230368 1.103190 -1.951157 13 16 0 -2.241718 -0.594376 -2.376332 14 6 0 0.479790 1.677035 -0.169846 15 1 0 0.246888 2.706929 0.121030 16 1 0 1.535813 1.540801 -0.244420 17 6 0 0.820227 -1.309936 -0.452546 18 1 0 0.891519 -2.388140 -0.348389 19 1 0 1.775083 -0.831931 -0.431884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504041 0.000000 3 C 2.503538 1.516801 0.000000 4 C 2.865577 2.487940 1.468868 0.000000 5 C 2.393320 2.646803 2.473301 1.493971 0.000000 6 C 1.349038 2.426095 2.871423 2.495393 1.486842 7 H 1.083217 2.226037 3.402195 3.920523 3.427240 8 H 2.206489 1.108144 2.203619 3.463910 3.754054 9 H 3.347462 3.748715 3.432857 2.160507 1.103407 10 H 2.165281 3.458331 3.925911 3.399531 2.227042 11 O 4.208447 3.585454 3.456958 2.980714 2.744444 12 O 2.422256 1.470114 2.366204 2.946461 2.800785 13 S 2.943402 2.659924 3.009960 2.663302 1.921262 14 C 3.588838 2.452898 1.308487 2.484556 3.732408 15 H 3.839773 2.665712 2.088299 3.458008 4.545144 16 H 4.563455 3.472294 2.148686 2.894529 4.321535 17 C 4.159784 3.774903 2.494118 1.346599 2.487337 18 H 4.762425 4.630335 3.486333 2.147149 2.776697 19 H 4.873955 4.258333 2.795223 2.132516 3.477079 6 7 8 9 10 6 C 0.000000 7 H 2.165688 0.000000 8 H 3.387920 2.472477 0.000000 9 H 2.171583 4.307731 4.855015 0.000000 10 H 1.084462 2.605278 4.345572 2.455632 0.000000 11 O 3.883998 5.163985 4.418925 3.130677 4.647347 12 O 2.973740 3.122348 2.021849 3.812978 3.936337 13 S 2.650530 3.838298 3.581162 2.580433 3.400688 14 C 4.114526 4.312542 2.617506 4.610873 5.142704 15 H 4.654607 4.326672 2.357621 5.505132 5.667054 16 H 4.919521 5.332786 3.667320 5.045075 5.915837 17 C 3.634681 5.191723 4.666363 2.622640 4.367894 18 H 3.961982 5.783761 5.596066 2.453653 4.471518 19 H 4.547399 5.865484 4.982358 3.688124 5.338521 11 12 13 14 15 11 O 0.000000 12 O 2.575282 0.000000 13 S 1.443566 1.750038 0.000000 14 C 4.368338 3.293528 4.175464 0.000000 15 H 5.142129 3.605931 4.829969 1.095233 0.000000 16 H 4.756341 4.157953 4.834643 1.067382 1.776157 17 C 3.575548 4.168350 3.686256 3.019571 4.097916 18 H 3.996247 4.950195 4.140932 4.089871 5.157096 19 H 4.172647 4.700694 4.469005 2.835729 3.894178 16 17 18 19 16 H 0.000000 17 C 2.946537 0.000000 18 H 3.982776 1.085567 0.000000 19 H 2.392123 1.068019 1.791492 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 0.043040 -1.889056 0.892100 2 6 0 -0.427365 -1.427264 -0.459789 3 6 0 -1.372245 -0.245116 -0.357752 4 6 0 -0.881266 0.801495 0.548405 5 6 0 0.418700 0.454737 1.197863 6 6 0 0.464849 -0.928767 1.740527 7 1 0 0.110230 -2.956056 1.066325 8 1 0 -0.808443 -2.236806 -1.113551 9 1 0 0.723667 1.218702 1.933294 10 1 0 0.929091 -1.103486 2.704898 11 8 0 1.505840 1.527502 -1.082330 12 8 0 0.723870 -0.922216 -1.221904 13 16 0 1.586903 0.304320 -0.320006 14 6 0 -2.491476 -0.233647 -1.035491 15 1 0 -2.863648 -1.150163 -1.505619 16 1 0 -3.152927 0.580754 -1.231801 17 6 0 -1.511786 1.967720 0.784400 18 1 0 -1.245941 2.641760 1.592763 19 1 0 -2.374866 2.293269 0.246092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3452866 1.1226475 0.9828469 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 352.7495028699 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999244 0.003686 0.038178 0.006276 Ang= 4.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214877057026E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9994 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 -0.005969579 -0.006709111 -0.002291345 2 6 -0.005504061 0.006450338 -0.013417146 3 6 -0.017853679 -0.018906131 -0.003518163 4 6 0.017188021 -0.012664160 -0.002112001 5 6 -0.005105275 0.000652524 -0.003714246 6 6 -0.003619121 0.010902757 -0.005604031 7 1 0.002570576 -0.001052583 0.002961135 8 1 -0.001730623 0.001107194 0.000599068 9 1 -0.002456048 -0.000143179 -0.005661980 10 1 0.002977241 0.000783594 0.002922491 11 8 0.006895644 -0.003593240 -0.006705504 12 8 -0.001671918 -0.019094146 0.018332912 13 16 -0.003858013 0.007425721 0.009555372 14 6 0.019588205 0.035742800 0.009746009 15 1 0.002832180 0.000101307 -0.005516498 16 1 0.005226484 -0.007317559 0.002910285 17 6 -0.013373851 0.000389653 0.006907426 18 1 -0.001013890 0.002518674 -0.006213882 19 1 0.004877708 0.003405547 0.000820097 ------------------------------------------------------------------- Cartesian Forces: Max 0.035742800 RMS 0.009300579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040259121 RMS 0.005570164 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.85D-02 DEPred=-4.35D-02 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 1.43D+00 DXNew= 5.0454D+00 4.2871D+00 Trust test= 8.86D-01 RLast= 1.43D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00724 0.00822 0.00898 0.01566 0.01718 Eigenvalues --- 0.01731 0.02140 0.02215 0.02290 0.02757 Eigenvalues --- 0.04189 0.04649 0.05859 0.06073 0.07572 Eigenvalues --- 0.08086 0.09525 0.10780 0.12837 0.13483 Eigenvalues --- 0.14513 0.15763 0.15900 0.15939 0.16028 Eigenvalues --- 0.16224 0.16861 0.18537 0.22070 0.24909 Eigenvalues --- 0.24980 0.31822 0.32321 0.32462 0.32641 Eigenvalues --- 0.32804 0.34777 0.34952 0.34975 0.35026 Eigenvalues --- 0.37588 0.38493 0.41696 0.43150 0.43763 Eigenvalues --- 0.46862 0.54303 0.56893 0.65528 0.87560 Eigenvalues --- 0.91538 RFO step: Lambda=-1.51670113D-02 EMin= 7.23957126D-03 Quartic linear search produced a step of 0.26522. Iteration 1 RMS(Cart)= 0.07697902 RMS(Int)= 0.01564969 Iteration 2 RMS(Cart)= 0.01725962 RMS(Int)= 0.00107886 Iteration 3 RMS(Cart)= 0.00074312 RMS(Int)= 0.00078658 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00078657 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84223 0.00108 0.00019 0.00809 0.00843 2.85066 R2 2.54931 -0.00773 0.00001 -0.00465 -0.00436 2.54496 R3 2.04698 -0.00095 -0.00013 -0.00270 -0.00282 2.04416 R4 2.86634 0.00906 -0.00630 0.02685 0.02077 2.88711 R5 2.09409 0.00134 0.00651 0.00066 0.00717 2.10126 R6 2.77811 -0.01306 -0.00935 -0.01781 -0.02701 2.75110 R7 2.77576 0.00747 0.00920 0.01621 0.02579 2.80155 R8 2.47268 0.04026 -0.02357 0.13447 0.11090 2.58358 R9 2.82320 0.00697 0.00637 0.02030 0.02675 2.84995 R10 2.54470 -0.01132 0.00595 -0.02877 -0.02282 2.52188 R11 2.80972 0.00148 0.00577 0.00076 0.00662 2.81635 R12 2.08514 -0.00009 0.00128 -0.00182 -0.00054 2.08459 R13 3.63066 -0.00788 -0.00215 -0.02027 -0.02291 3.60775 R14 2.04934 -0.00116 -0.00114 -0.00309 -0.00424 2.04510 R15 2.72794 0.01002 0.00522 0.01320 0.01842 2.74637 R16 3.30709 -0.00777 -0.02111 -0.01190 -0.03360 3.27349 R17 2.06969 -0.00197 -0.00266 -0.00891 -0.01156 2.05813 R18 2.01706 0.00590 0.00180 0.01887 0.02067 2.03773 R19 2.05142 -0.00316 -0.00446 -0.00910 -0.01357 2.03786 R20 2.01826 0.00590 0.00625 0.01609 0.02235 2.04061 A1 2.03144 -0.00112 -0.00471 -0.00372 -0.00947 2.02197 A2 2.05602 0.00185 0.00259 0.01364 0.01648 2.07250 A3 2.19029 -0.00071 0.00179 -0.00600 -0.00400 2.18629 A4 1.95375 0.00216 -0.01689 0.00802 -0.01091 1.94283 A5 1.99713 -0.00087 -0.00663 0.00044 -0.00632 1.99081 A6 1.90342 -0.00616 0.02021 -0.04201 -0.02071 1.88271 A7 1.97667 -0.00093 -0.00129 0.00435 0.00258 1.97925 A8 1.82859 0.00152 0.01368 0.00913 0.02341 1.85200 A9 1.78690 0.00426 -0.00216 0.01835 0.01553 1.80243 A10 1.96991 -0.00460 -0.00106 -0.01582 -0.01771 1.95220 A11 2.09998 0.00691 0.01051 0.02591 0.03676 2.13674 A12 2.21329 -0.00231 -0.00942 -0.01006 -0.01912 2.19417 A13 1.97540 -0.00082 -0.00777 0.00799 -0.00081 1.97459 A14 2.17571 -0.00029 -0.00065 -0.00643 -0.00663 2.16908 A15 2.13206 0.00111 0.00842 -0.00162 0.00723 2.13929 A16 1.98411 -0.00119 -0.02236 -0.00776 -0.03191 1.95220 A17 1.94931 -0.00028 -0.00355 0.00839 0.00486 1.95417 A18 1.77604 0.00410 0.01384 0.01813 0.03322 1.80926 A19 1.97405 0.00231 0.00039 0.01254 0.01257 1.98662 A20 1.76871 -0.00229 0.02073 -0.00078 0.02078 1.78949 A21 1.99623 -0.00285 -0.00499 -0.03311 -0.03852 1.95772 A22 2.00768 0.00351 -0.00172 0.00930 0.00646 2.01414 A23 2.18760 -0.00212 0.00027 -0.00390 -0.00341 2.18420 A24 2.08032 -0.00135 0.00090 -0.00040 0.00071 2.08103 A25 1.93884 0.00966 0.00556 0.04639 0.05223 1.99107 A26 1.89307 0.00021 -0.01809 0.01113 -0.00656 1.88651 A27 1.73368 -0.00415 -0.00184 -0.02593 -0.02894 1.70474 A28 1.86923 0.00410 0.00494 0.02129 0.02591 1.89514 A29 2.10094 0.00726 0.02035 0.04034 0.05881 2.15976 A30 2.25494 -0.00914 -0.02480 -0.05134 -0.07801 2.17693 A31 1.92726 0.00187 0.00867 0.01112 0.01791 1.94517 A32 2.15745 -0.00036 0.01396 -0.00498 0.00614 2.16359 A33 2.15800 -0.00053 -0.02793 0.01056 -0.02020 2.13780 A34 1.96487 0.00117 0.01471 0.00494 0.01682 1.98169 D1 -0.81742 -0.00242 -0.03042 0.00083 -0.02902 -0.84644 D2 -3.09642 -0.00232 -0.00350 -0.01336 -0.01689 -3.11331 D3 1.19782 -0.00309 -0.01029 -0.00908 -0.01919 1.17863 D4 2.42975 -0.00260 -0.02717 -0.03683 -0.06379 2.36596 D5 0.15075 -0.00250 -0.00025 -0.05102 -0.05166 0.09909 D6 -1.83820 -0.00327 -0.00704 -0.04673 -0.05396 -1.89215 D7 -0.01474 -0.00086 -0.00604 -0.01020 -0.01639 -0.03113 D8 -3.02252 -0.00124 -0.00091 -0.05417 -0.05516 -3.07768 D9 3.01212 -0.00049 -0.00956 0.03207 0.02230 3.03442 D10 0.00433 -0.00087 -0.00443 -0.01189 -0.01646 -0.01213 D11 0.81614 0.00064 0.03303 -0.00317 0.02910 0.84524 D12 -2.32311 -0.00026 0.02977 -0.01441 0.01473 -2.30838 D13 3.10558 0.00055 0.00424 0.00881 0.01257 3.11815 D14 -0.03367 -0.00035 0.00098 -0.00243 -0.00180 -0.03547 D15 -1.24424 0.00598 0.00870 0.03743 0.04564 -1.19860 D16 1.89969 0.00509 0.00544 0.02619 0.03127 1.93096 D17 -0.94053 -0.00044 0.00473 -0.01388 -0.00934 -0.94987 D18 1.15378 -0.00018 0.00132 -0.02062 -0.01996 1.13382 D19 -3.06260 0.00116 0.00427 -0.00455 -0.00054 -3.06314 D20 -0.02830 0.00119 -0.00060 0.00566 0.00522 -0.02307 D21 3.10705 -0.00001 -0.00528 -0.00624 -0.01084 3.09622 D22 3.11078 0.00217 0.00313 0.01784 0.02025 3.13103 D23 -0.03706 0.00097 -0.00155 0.00593 0.00419 -0.03286 D24 0.23268 -0.00420 -0.11696 -0.08809 -0.20527 0.02741 D25 -2.89828 -0.00336 -0.17177 -0.10413 -0.27603 3.10887 D26 -2.90623 -0.00523 -0.12083 -0.10102 -0.22171 -3.12794 D27 0.24600 -0.00440 -0.17563 -0.11707 -0.29248 -0.04648 D28 -0.80156 -0.00019 -0.03219 -0.00202 -0.03280 -0.83437 D29 -3.06107 -0.00214 -0.00695 -0.02029 -0.02697 -3.08805 D30 1.08507 -0.00109 -0.00763 0.00386 -0.00380 1.08127 D31 2.34609 0.00097 -0.02771 0.00956 -0.01700 2.32909 D32 0.08658 -0.00097 -0.00247 -0.00870 -0.01117 0.07541 D33 -2.05046 0.00008 -0.00315 0.01545 0.01201 -2.03846 D34 2.92380 0.00570 0.06822 0.15653 0.22458 -3.13480 D35 -0.13052 0.00131 0.12493 -0.00390 0.12090 -0.00963 D36 -0.22456 0.00439 0.06324 0.14364 0.20702 -0.01755 D37 3.00429 0.00000 0.11996 -0.01679 0.10334 3.10763 D38 0.84590 0.00231 0.03791 0.00661 0.04368 0.88958 D39 -2.42068 0.00257 0.03308 0.04733 0.07963 -2.34105 D40 3.09287 0.00294 0.01045 0.02284 0.03325 3.12612 D41 -0.17371 0.00320 0.00562 0.06355 0.06919 -0.10452 D42 -1.04528 -0.00077 0.01725 -0.01103 0.00667 -1.03861 D43 1.97133 -0.00050 0.01243 0.02968 0.04261 2.01394 D44 0.95067 0.00119 0.00291 0.00771 0.01041 0.96107 D45 -0.99807 -0.00162 0.00421 -0.00813 -0.00393 -1.00200 D46 2.99965 0.00050 -0.01068 0.00515 -0.00500 2.99465 D47 1.05091 -0.00231 -0.00937 -0.01068 -0.01934 1.03157 D48 -1.15383 0.00031 0.00067 0.00265 0.00343 -1.15040 D49 -3.10258 -0.00250 0.00197 -0.01318 -0.01091 -3.11348 D50 -0.08747 0.00129 -0.00147 0.02031 0.01858 -0.06888 D51 -2.05496 0.00147 0.01744 0.01207 0.02998 -2.02498 Item Value Threshold Converged? Maximum Force 0.040259 0.000450 NO RMS Force 0.005570 0.000300 NO Maximum Displacement 0.471607 0.001800 NO RMS Displacement 0.086334 0.001200 NO Predicted change in Energy=-1.134857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.878634 0.461991 0.300076 2 6 0 -1.942543 1.287066 -0.547605 3 6 0 -0.493230 0.835622 -0.374865 4 6 0 -0.355102 -0.635348 -0.497406 5 6 0 -1.669878 -1.336657 -0.729744 6 6 0 -2.721210 -0.873076 0.219428 7 1 0 -3.652742 0.966755 0.862296 8 1 0 -2.079315 2.384992 -0.436882 9 1 0 -1.552380 -2.432972 -0.763808 10 1 0 -3.344392 -1.605014 0.716532 11 8 0 -1.226167 -0.835882 -3.381581 12 8 0 -2.276487 1.047834 -1.944265 13 16 0 -2.272603 -0.624633 -2.395442 14 6 0 0.527421 1.717168 -0.150559 15 1 0 0.387428 2.792897 -0.053738 16 1 0 1.557256 1.437934 0.005143 17 6 0 0.807032 -1.288700 -0.438064 18 1 0 0.902274 -2.358593 -0.533862 19 1 0 1.750941 -0.782092 -0.302240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508502 0.000000 3 C 2.507049 1.527792 0.000000 4 C 2.865020 2.493624 1.482514 0.000000 5 C 2.399323 2.644133 2.495843 1.508128 0.000000 6 C 1.346733 2.420925 2.869970 2.483713 1.490347 7 H 1.081722 2.239465 3.395627 3.910237 3.431042 8 H 2.209061 1.111939 2.218121 3.478365 3.755539 9 H 3.357322 3.746686 3.457858 2.176211 1.103120 10 H 2.159370 3.453600 3.908578 3.368939 2.228840 11 O 4.239071 3.612689 3.517309 3.019509 2.734940 12 O 2.396427 1.455819 2.384964 2.935681 2.743872 13 S 2.968811 2.679185 3.062881 2.698048 1.909137 14 C 3.657833 2.538376 1.367173 2.536430 3.806497 15 H 4.028085 2.817835 2.170163 3.535684 4.662908 16 H 4.551545 3.546390 2.170640 2.864990 4.318889 17 C 4.146553 3.769182 2.491470 1.334522 2.494486 18 H 4.790241 4.624284 3.489373 2.133518 2.774651 19 H 4.831509 4.240688 2.767413 2.120151 3.491747 6 7 8 9 10 6 C 0.000000 7 H 2.160095 0.000000 8 H 3.384934 2.484941 0.000000 9 H 2.183162 4.314381 4.857707 0.000000 10 H 1.082221 2.594287 4.341766 2.467434 0.000000 11 O 3.899206 5.210400 4.446700 3.083805 4.676856 12 O 2.927327 3.126890 2.024617 3.746174 3.906132 13 S 2.664680 3.879453 3.595991 2.539890 3.434277 14 C 4.171313 4.366092 2.706112 4.682446 5.174908 15 H 4.814313 4.527349 2.529428 5.619321 5.819057 16 H 4.867438 5.301019 3.783775 5.024443 5.813068 17 C 3.612968 5.164069 4.671940 2.642403 4.320587 18 H 3.987963 5.809938 5.603649 2.466522 4.490606 19 H 4.503393 5.797792 4.971861 3.721609 5.260942 11 12 13 14 15 11 O 0.000000 12 O 2.591801 0.000000 13 S 1.453316 1.732258 0.000000 14 C 4.475783 3.395186 4.285284 0.000000 15 H 5.181338 3.703482 4.923297 1.089113 0.000000 16 H 4.938379 4.318559 4.968381 1.078320 1.791058 17 C 3.606000 4.151641 3.708972 3.032505 4.121070 18 H 3.867611 4.868008 4.068408 4.110871 5.199370 19 H 4.283504 4.718585 4.538192 2.786809 3.834249 16 17 18 19 16 H 0.000000 17 C 2.862482 0.000000 18 H 3.890135 1.078387 0.000000 19 H 2.249558 1.079844 1.805337 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 -0.008376 -1.908003 0.864719 2 6 0 -0.453896 -1.413694 -0.489071 3 6 0 -1.400646 -0.221462 -0.361029 4 6 0 -0.869709 0.807918 0.564352 5 6 0 0.452547 0.425350 1.180574 6 6 0 0.432491 -0.964391 1.718488 7 1 0 -0.001124 -2.973175 1.053077 8 1 0 -0.838450 -2.213012 -1.159607 9 1 0 0.803159 1.178895 1.905913 10 1 0 0.838718 -1.155935 2.703117 11 8 0 1.573271 1.521545 -1.060460 12 8 0 0.721209 -0.922534 -1.194265 13 16 0 1.622017 0.271604 -0.320595 14 6 0 -2.580547 -0.145267 -1.047464 15 1 0 -2.946034 -0.927712 -1.711065 16 1 0 -3.288996 0.663326 -0.963493 17 6 0 -1.471113 1.971715 0.818983 18 1 0 -1.077228 2.719597 1.488645 19 1 0 -2.402661 2.257266 0.353428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3546964 1.0974347 0.9595545 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6326481193 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.007816 -0.000748 0.012986 Ang= -1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284692217603E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 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 -0.000736714 -0.005221341 0.000217259 2 6 0.005113144 0.005524772 -0.008826961 3 6 0.026641404 0.024176994 0.008868894 4 6 -0.001140513 0.003243628 0.000077715 5 6 0.000437560 0.003736926 -0.003114900 6 6 -0.002230534 0.006820326 -0.005834056 7 1 0.002268437 0.000159256 0.001813850 8 1 -0.000278720 -0.001162138 -0.000731934 9 1 -0.001512344 0.000072882 -0.002855243 10 1 0.001534686 -0.000303317 0.001743433 11 8 0.000743591 -0.001563176 -0.000336090 12 8 -0.002159855 -0.009833448 0.007622514 13 16 0.003615372 0.004962144 0.007268016 14 6 -0.032155372 -0.020469355 -0.001098433 15 1 -0.002037342 -0.005521365 -0.002485803 16 1 -0.001057239 -0.003136031 -0.002687384 17 6 0.001263831 -0.000363156 0.000365532 18 1 0.000232824 -0.000404050 -0.000166286 19 1 0.001457784 -0.000719551 0.000159879 ------------------------------------------------------------------- Cartesian Forces: Max 0.032155372 RMS 0.007784355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046125240 RMS 0.004909842 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.98D-03 DEPred=-1.13D-02 R= 6.15D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-01 DXNew= 5.0454D+00 2.0221D+00 Trust test= 6.15D-01 RLast= 6.74D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00714 0.00831 0.00993 0.01659 0.01726 Eigenvalues --- 0.01747 0.02135 0.02259 0.02291 0.02808 Eigenvalues --- 0.04181 0.04737 0.05929 0.06101 0.07514 Eigenvalues --- 0.08077 0.09434 0.10789 0.12215 0.13220 Eigenvalues --- 0.14198 0.15707 0.15886 0.15945 0.16041 Eigenvalues --- 0.16126 0.16532 0.18403 0.21988 0.24880 Eigenvalues --- 0.24982 0.31195 0.32140 0.32465 0.32649 Eigenvalues --- 0.32802 0.34796 0.34967 0.34974 0.35020 Eigenvalues --- 0.38272 0.38847 0.41721 0.43059 0.46329 Eigenvalues --- 0.52868 0.55136 0.64553 0.69950 0.87082 Eigenvalues --- 0.91480 RFO step: Lambda=-4.51868965D-03 EMin= 7.14285412D-03 Quartic linear search produced a step of -0.17817. Iteration 1 RMS(Cart)= 0.02819510 RMS(Int)= 0.00112497 Iteration 2 RMS(Cart)= 0.00101955 RMS(Int)= 0.00051912 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00051912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85066 -0.00069 -0.00150 0.00275 0.00118 2.85184 R2 2.54496 -0.00549 0.00078 -0.00869 -0.00789 2.53707 R3 2.04416 -0.00061 0.00050 -0.00250 -0.00200 2.04216 R4 2.88711 -0.00496 -0.00370 0.00133 -0.00244 2.88467 R5 2.10126 -0.00119 -0.00128 -0.00078 -0.00206 2.09920 R6 2.75110 -0.00667 0.00481 -0.01247 -0.00775 2.74335 R7 2.80155 -0.00320 -0.00459 0.00610 0.00156 2.80310 R8 2.58358 -0.04613 -0.01976 -0.04821 -0.06797 2.51562 R9 2.84995 -0.00143 -0.00477 0.00418 -0.00049 2.84946 R10 2.52188 0.00332 0.00407 -0.00599 -0.00193 2.51996 R11 2.81635 -0.00113 -0.00118 0.00051 -0.00059 2.81576 R12 2.08459 -0.00015 0.00010 -0.00062 -0.00052 2.08407 R13 3.60775 -0.00790 0.00408 -0.01570 -0.01156 3.59618 R14 2.04510 0.00012 0.00075 -0.00062 0.00014 2.04524 R15 2.74637 0.00099 -0.00328 0.00538 0.00209 2.74846 R16 3.27349 -0.00612 0.00599 -0.02776 -0.02186 3.25163 R17 2.05813 -0.00541 0.00206 -0.01615 -0.01409 2.04404 R18 2.03773 -0.00059 -0.00368 0.00690 0.00321 2.04094 R19 2.03786 0.00044 0.00242 -0.00382 -0.00140 2.03646 R20 2.04061 0.00096 -0.00398 0.00711 0.00313 2.04374 A1 2.02197 -0.00092 0.00169 -0.00754 -0.00589 2.01608 A2 2.07250 0.00020 -0.00294 0.00495 0.00196 2.07446 A3 2.18629 0.00072 0.00071 0.00455 0.00522 2.19151 A4 1.94283 -0.00159 0.00194 -0.02284 -0.02098 1.92186 A5 1.99081 0.00018 0.00113 -0.00209 -0.00099 1.98982 A6 1.88271 -0.00108 0.00369 -0.00711 -0.00326 1.87945 A7 1.97925 0.00081 -0.00046 0.00548 0.00499 1.98424 A8 1.85200 0.00057 -0.00417 0.02766 0.02340 1.87540 A9 1.80243 0.00127 -0.00277 0.00321 0.00037 1.80280 A10 1.95220 0.00265 0.00315 0.00044 0.00340 1.95560 A11 2.13674 -0.00199 -0.00655 0.00588 -0.00062 2.13612 A12 2.19417 -0.00067 0.00341 -0.00653 -0.00307 2.19110 A13 1.97459 -0.00244 0.00014 -0.00720 -0.00704 1.96754 A14 2.16908 0.00214 0.00118 0.00664 0.00783 2.17691 A15 2.13929 0.00029 -0.00129 0.00050 -0.00079 2.13851 A16 1.95220 -0.00079 0.00568 -0.01582 -0.01012 1.94208 A17 1.95417 0.00045 -0.00087 0.00614 0.00532 1.95949 A18 1.80926 0.00137 -0.00592 0.02058 0.01465 1.82391 A19 1.98662 0.00083 -0.00224 0.01022 0.00791 1.99453 A20 1.78949 -0.00070 -0.00370 0.00453 0.00089 1.79038 A21 1.95772 -0.00126 0.00686 -0.02597 -0.01916 1.93856 A22 2.01414 0.00144 -0.00115 0.00706 0.00569 2.01982 A23 2.18420 -0.00052 0.00061 0.00102 0.00120 2.18540 A24 2.08103 -0.00083 -0.00013 -0.00324 -0.00380 2.07723 A25 1.99107 0.00220 -0.00931 0.02104 0.01150 2.00257 A26 1.88651 -0.00077 0.00117 -0.00772 -0.00655 1.87995 A27 1.70474 -0.00023 0.00516 -0.00826 -0.00313 1.70161 A28 1.89514 0.00164 -0.00462 0.01926 0.01466 1.90979 A29 2.15976 -0.00164 -0.01048 0.01266 -0.00083 2.15893 A30 2.17693 -0.00274 0.01390 -0.03044 -0.01955 2.15738 A31 1.94517 0.00451 -0.00319 0.02423 0.01802 1.96319 A32 2.16359 -0.00065 -0.00109 -0.00274 -0.00362 2.15998 A33 2.13780 0.00168 0.00360 0.00444 0.00826 2.14607 A34 1.98169 -0.00102 -0.00300 -0.00208 -0.00486 1.97683 D1 -0.84644 -0.00112 0.00517 -0.04002 -0.03472 -0.88116 D2 -3.11331 -0.00098 0.00301 -0.02515 -0.02213 -3.13544 D3 1.17863 -0.00195 0.00342 -0.02343 -0.01998 1.15865 D4 2.36596 -0.00111 0.01137 -0.06890 -0.05738 2.30857 D5 0.09909 -0.00097 0.00920 -0.05402 -0.04480 0.05429 D6 -1.89215 -0.00194 0.00961 -0.05230 -0.04265 -1.93480 D7 -0.03113 0.00106 0.00292 0.02050 0.02348 -0.00765 D8 -3.07768 -0.00002 0.00983 -0.03936 -0.02965 -3.10734 D9 3.03442 0.00102 -0.00397 0.05148 0.04769 3.08211 D10 -0.01213 -0.00007 0.00293 -0.00838 -0.00545 -0.01758 D11 0.84524 0.00114 -0.00518 0.03124 0.02600 0.87125 D12 -2.30838 0.00022 -0.00262 0.01306 0.01036 -2.29802 D13 3.11815 0.00068 -0.00224 0.01264 0.01039 3.12855 D14 -0.03547 -0.00025 0.00032 -0.00554 -0.00524 -0.04072 D15 -1.19860 0.00294 -0.00813 0.03549 0.02751 -1.17109 D16 1.93096 0.00201 -0.00557 0.01731 0.01187 1.94283 D17 -0.94987 -0.00044 0.00166 -0.01720 -0.01551 -0.96538 D18 1.13382 -0.00256 0.00356 -0.03283 -0.02933 1.10449 D19 -3.06314 -0.00080 0.00010 -0.01313 -0.01304 -3.07617 D20 -0.02307 -0.00015 -0.00093 -0.00586 -0.00683 -0.02991 D21 3.09622 -0.00050 0.00193 -0.00875 -0.00688 3.08934 D22 3.13103 0.00082 -0.00361 0.01294 0.00937 3.14040 D23 -0.03286 0.00047 -0.00075 0.01005 0.00932 -0.02354 D24 0.02741 -0.00076 0.03657 -0.13852 -0.10185 -0.07444 D25 3.10887 0.00233 0.04918 0.00835 0.05741 -3.11690 D26 -3.12794 -0.00180 0.03950 -0.15924 -0.11961 3.03563 D27 -0.04648 0.00129 0.05211 -0.01236 0.03965 -0.00683 D28 -0.83437 -0.00018 0.00584 -0.01140 -0.00565 -0.84002 D29 -3.08805 -0.00103 0.00481 -0.01720 -0.01239 -3.10043 D30 1.08127 -0.00060 0.00068 -0.00198 -0.00128 1.07999 D31 2.32909 0.00014 0.00303 -0.00866 -0.00573 2.32336 D32 0.07541 -0.00071 0.00199 -0.01446 -0.01246 0.06295 D33 -2.03846 -0.00028 -0.00214 0.00075 -0.00136 -2.03982 D34 -3.13480 0.00033 -0.04001 0.07862 0.03862 -3.09619 D35 -0.00963 0.00028 -0.02154 0.04802 0.02648 0.01685 D36 -0.01755 -0.00009 -0.03689 0.07539 0.03850 0.02095 D37 3.10763 -0.00014 -0.01841 0.04478 0.02636 3.13400 D38 0.88958 0.00044 -0.00778 0.00805 0.00028 0.88986 D39 -2.34105 0.00146 -0.01419 0.06435 0.05017 -2.29088 D40 3.12612 0.00107 -0.00592 0.01147 0.00553 3.13165 D41 -0.10452 0.00210 -0.01233 0.06776 0.05542 -0.04909 D42 -1.03861 -0.00047 -0.00119 -0.01170 -0.01300 -1.05161 D43 2.01394 0.00055 -0.00759 0.04459 0.03689 2.05083 D44 0.96107 0.00106 -0.00185 0.00611 0.00427 0.96534 D45 -1.00200 -0.00042 0.00070 -0.00932 -0.00857 -1.01057 D46 2.99465 0.00044 0.00089 -0.00185 -0.00101 2.99363 D47 1.03157 -0.00104 0.00345 -0.01728 -0.01385 1.01773 D48 -1.15040 0.00034 -0.00061 -0.00034 -0.00093 -1.15133 D49 -3.11348 -0.00114 0.00194 -0.01577 -0.01376 -3.12724 D50 -0.06888 0.00072 -0.00331 0.02391 0.02064 -0.04824 D51 -2.02498 0.00119 -0.00534 0.03035 0.02501 -1.99997 Item Value Threshold Converged? Maximum Force 0.046125 0.000450 NO RMS Force 0.004910 0.000300 NO Maximum Displacement 0.139679 0.001800 NO RMS Displacement 0.028429 0.001200 NO Predicted change in Energy=-2.885578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868181 0.465858 0.305650 2 6 0 -1.942912 1.292216 -0.553697 3 6 0 -0.498473 0.840183 -0.355022 4 6 0 -0.351896 -0.629948 -0.487384 5 6 0 -1.664828 -1.325648 -0.744048 6 6 0 -2.715887 -0.864308 0.206030 7 1 0 -3.613940 0.970089 0.903506 8 1 0 -2.086086 2.388643 -0.447236 9 1 0 -1.553315 -2.421426 -0.799754 10 1 0 -3.313595 -1.601595 0.726141 11 8 0 -1.211199 -0.826502 -3.383393 12 8 0 -2.290058 1.043424 -1.941166 13 16 0 -2.264925 -0.613736 -2.403730 14 6 0 0.492333 1.699043 -0.125291 15 1 0 0.367794 2.773506 -0.127653 16 1 0 1.523891 1.403106 -0.003827 17 6 0 0.806309 -1.287203 -0.418049 18 1 0 0.899920 -2.351807 -0.556528 19 1 0 1.752719 -0.794602 -0.241137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509129 0.000000 3 C 2.488399 1.526502 0.000000 4 C 2.856813 2.496085 1.483337 0.000000 5 C 2.399879 2.639466 2.490493 1.507868 0.000000 6 C 1.342557 2.413561 2.852542 2.474712 1.490036 7 H 1.080665 2.240433 3.362574 3.890453 3.432766 8 H 2.208079 1.110848 2.219628 3.481510 3.749868 9 H 3.359642 3.742120 3.456671 2.179536 1.102845 10 H 2.156285 3.448319 3.880220 3.344907 2.226215 11 O 4.245565 3.609923 3.529426 3.027194 2.724164 12 O 2.390815 1.451716 2.401445 2.944508 2.726996 13 S 2.978285 2.675625 3.071065 2.707827 1.903018 14 C 3.605483 2.505884 1.331207 2.503604 3.766293 15 H 3.998065 2.777605 2.130693 3.497264 4.616770 16 H 4.501611 3.511890 2.128420 2.808151 4.261684 17 C 4.135074 3.772269 2.496437 1.333503 2.492844 18 H 4.783427 4.621753 3.490689 2.129935 2.768772 19 H 4.820835 4.255607 2.784485 2.125359 3.494933 6 7 8 9 10 6 C 0.000000 7 H 2.158237 0.000000 8 H 3.377143 2.484177 0.000000 9 H 2.188102 4.318523 4.852306 0.000000 10 H 1.082295 2.595231 4.336541 2.469628 0.000000 11 O 3.892232 5.232438 4.441126 3.055489 4.680716 12 O 2.903658 3.138503 2.020655 3.721666 3.893364 13 S 2.660263 3.907192 3.588054 2.519299 3.445528 14 C 4.119856 4.295494 2.688390 4.649499 5.109230 15 H 4.780599 4.491080 2.504352 5.579399 5.781271 16 H 4.812579 5.235270 3.768266 4.972900 5.741285 17 C 3.601968 5.136192 4.677461 2.645749 4.287379 18 H 3.983491 5.791513 5.603574 2.466246 4.467859 19 H 4.491465 5.764145 4.991187 3.726724 5.220575 11 12 13 14 15 11 O 0.000000 12 O 2.596262 0.000000 13 S 1.454423 1.720691 0.000000 14 C 4.460451 3.386582 4.259425 0.000000 15 H 5.104225 3.653244 4.856454 1.081660 0.000000 16 H 4.886035 4.292885 4.917552 1.080020 1.797190 17 C 3.616054 4.164036 3.718732 3.016944 4.094629 18 H 3.843767 4.860121 4.055772 4.094078 5.170680 19 H 4.319676 4.755259 4.566288 2.796472 3.829137 16 17 18 19 16 H 0.000000 17 C 2.815007 0.000000 18 H 3.846321 1.077646 0.000000 19 H 2.222295 1.081502 1.803227 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 -0.059003 -1.897163 0.876335 2 6 0 -0.452875 -1.410457 -0.496783 3 6 0 -1.402228 -0.220818 -0.379746 4 6 0 -0.882017 0.818076 0.542410 5 6 0 0.433183 0.433089 1.171455 6 6 0 0.385511 -0.951679 1.719500 7 1 0 -0.109389 -2.955521 1.088883 8 1 0 -0.822544 -2.211754 -1.171505 9 1 0 0.792302 1.191758 1.886803 10 1 0 0.736364 -1.129602 2.727769 11 8 0 1.604045 1.505573 -1.042123 12 8 0 0.750482 -0.943477 -1.161118 13 16 0 1.630372 0.256647 -0.297247 14 6 0 -2.539447 -0.145623 -1.067634 15 1 0 -2.845248 -0.877151 -1.803392 16 1 0 -3.214384 0.695988 -1.016715 17 6 0 -1.478811 1.985464 0.785868 18 1 0 -1.066640 2.746244 1.428246 19 1 0 -2.418503 2.271576 0.333357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3633219 1.1038946 0.9615138 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 352.2627165990 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.003667 0.009762 0.003896 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.311365395318E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9991 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 -0.001662908 -0.000901125 0.000908260 2 6 0.000937977 0.004677215 -0.005742877 3 6 -0.003559847 -0.002565128 0.000464878 4 6 -0.003356484 0.000858107 0.000659467 5 6 -0.000540685 0.002537490 -0.004594574 6 6 -0.000876585 0.000719310 -0.001917465 7 1 0.001174560 0.000215230 0.001179326 8 1 -0.000032697 -0.000480695 -0.000833332 9 1 -0.001194848 -0.000245372 -0.001495776 10 1 0.000435662 -0.000419517 0.000811105 11 8 0.000396565 -0.000921963 -0.000032494 12 8 -0.000621469 -0.006065800 0.006011696 13 16 0.003802560 0.002199007 0.005065775 14 6 0.002041283 0.003161176 -0.005188015 15 1 -0.001016569 -0.000141957 0.003056765 16 1 0.000797252 -0.000799463 0.001513928 17 6 0.002704764 -0.000044321 -0.000270433 18 1 0.000249653 -0.001148565 0.000625853 19 1 0.000321816 -0.000633628 -0.000222088 ------------------------------------------------------------------- Cartesian Forces: Max 0.006065800 RMS 0.002359694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006320090 RMS 0.001228864 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.67D-03 DEPred=-2.89D-03 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 5.0454D+00 7.8308D-01 Trust test= 9.24D-01 RLast= 2.61D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00823 0.00920 0.01101 0.01677 0.01713 Eigenvalues --- 0.01761 0.02131 0.02189 0.02297 0.02762 Eigenvalues --- 0.04095 0.04814 0.05934 0.06023 0.07583 Eigenvalues --- 0.08180 0.09343 0.10513 0.11569 0.13179 Eigenvalues --- 0.14078 0.15633 0.15963 0.15974 0.16034 Eigenvalues --- 0.16124 0.16520 0.18349 0.21649 0.24871 Eigenvalues --- 0.24910 0.30281 0.32195 0.32470 0.32650 Eigenvalues --- 0.32800 0.34781 0.34961 0.34975 0.35020 Eigenvalues --- 0.38364 0.39007 0.41655 0.42903 0.46126 Eigenvalues --- 0.51813 0.56167 0.65148 0.68813 0.87014 Eigenvalues --- 0.90982 RFO step: Lambda=-2.88008241D-03 EMin= 8.22518144D-03 Quartic linear search produced a step of -0.03036. Iteration 1 RMS(Cart)= 0.04005277 RMS(Int)= 0.00416928 Iteration 2 RMS(Cart)= 0.00377322 RMS(Int)= 0.00223583 Iteration 3 RMS(Cart)= 0.00003762 RMS(Int)= 0.00223554 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00223554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85184 0.00124 -0.00004 0.00280 0.00264 2.85448 R2 2.53707 -0.00005 0.00024 0.00040 0.00057 2.53764 R3 2.04216 -0.00006 0.00006 -0.00090 -0.00084 2.04133 R4 2.88467 -0.00102 0.00007 -0.00960 -0.00952 2.87516 R5 2.09920 -0.00055 0.00006 -0.00147 -0.00141 2.09779 R6 2.74335 -0.00510 0.00024 -0.02647 -0.02611 2.71724 R7 2.80310 0.00052 -0.00005 0.00330 0.00327 2.80637 R8 2.51562 0.00268 0.00206 -0.03182 -0.02976 2.48586 R9 2.84946 -0.00052 0.00001 -0.00300 -0.00298 2.84648 R10 2.51996 0.00375 0.00006 0.00631 0.00637 2.52632 R11 2.81576 0.00029 0.00002 0.00085 0.00094 2.81670 R12 2.08407 0.00020 0.00002 0.00064 0.00066 2.08473 R13 3.59618 -0.00632 0.00035 -0.03852 -0.03827 3.55791 R14 2.04524 0.00043 0.00000 0.00147 0.00146 2.04670 R15 2.74846 0.00044 -0.00006 0.00414 0.00408 2.75254 R16 3.25163 -0.00302 0.00066 -0.03407 -0.03333 3.21831 R17 2.04404 -0.00003 0.00043 -0.00958 -0.00915 2.03489 R18 2.04094 0.00115 -0.00010 0.00792 0.00783 2.04877 R19 2.03646 0.00108 0.00004 0.00107 0.00111 2.03756 R20 2.04374 -0.00004 -0.00010 0.00406 0.00397 2.04771 A1 2.01608 -0.00075 0.00018 -0.00592 -0.00594 2.01015 A2 2.07446 0.00020 -0.00006 0.00320 0.00317 2.07763 A3 2.19151 0.00054 -0.00016 0.00354 0.00342 2.19493 A4 1.92186 -0.00015 0.00064 -0.01871 -0.01818 1.90367 A5 1.98982 0.00008 0.00003 0.00238 0.00243 1.99225 A6 1.87945 -0.00052 0.00010 -0.00025 -0.00023 1.87922 A7 1.98424 0.00032 -0.00015 0.01040 0.01034 1.99458 A8 1.87540 -0.00092 -0.00071 -0.00940 -0.01039 1.86501 A9 1.80280 0.00112 -0.00001 0.01669 0.01669 1.81949 A10 1.95560 0.00039 -0.00010 0.00754 0.00729 1.96289 A11 2.13612 -0.00100 0.00002 -0.00362 -0.00353 2.13259 A12 2.19110 0.00061 0.00009 -0.00378 -0.00361 2.18748 A13 1.96754 -0.00049 0.00021 -0.00412 -0.00407 1.96348 A14 2.17691 0.00070 -0.00024 0.00666 0.00649 2.18340 A15 2.13851 -0.00022 0.00002 -0.00266 -0.00256 2.13594 A16 1.94208 -0.00007 0.00031 -0.01043 -0.01005 1.93203 A17 1.95949 0.00054 -0.00016 0.01341 0.01317 1.97265 A18 1.82391 -0.00037 -0.00044 -0.00448 -0.00492 1.81900 A19 1.99453 -0.00009 -0.00024 0.00960 0.00937 2.00390 A20 1.79038 0.00044 -0.00003 0.01689 0.01676 1.80715 A21 1.93856 -0.00051 0.00058 -0.02716 -0.02645 1.91211 A22 2.01982 0.00038 -0.00017 0.00821 0.00763 2.02745 A23 2.18540 -0.00004 -0.00004 -0.00216 -0.00265 2.18275 A24 2.07723 -0.00033 0.00012 -0.00399 -0.00434 2.07289 A25 2.00257 0.00194 -0.00035 0.03717 0.03683 2.03940 A26 1.87995 -0.00046 0.00020 -0.01259 -0.01202 1.86794 A27 1.70161 0.00022 0.00010 -0.01106 -0.01124 1.69037 A28 1.90979 0.00111 -0.00044 0.02305 0.02245 1.93224 A29 2.15893 -0.00016 0.00003 0.01051 -0.00248 2.15645 A30 2.15738 -0.00014 0.00059 -0.01539 -0.02782 2.12956 A31 1.96319 0.00059 -0.00055 0.02861 0.01477 1.97796 A32 2.15998 -0.00013 0.00011 0.00039 -0.00028 2.15970 A33 2.14607 0.00081 -0.00025 -0.00062 -0.00165 2.14442 A34 1.97683 -0.00066 0.00015 0.00192 0.00129 1.97813 D1 -0.88116 -0.00050 0.00105 -0.03525 -0.03413 -0.91529 D2 -3.13544 -0.00088 0.00067 -0.03523 -0.03455 3.11320 D3 1.15865 -0.00197 0.00061 -0.05679 -0.05624 1.10241 D4 2.30857 -0.00029 0.00174 -0.05300 -0.05115 2.25742 D5 0.05429 -0.00068 0.00136 -0.05298 -0.05157 0.00272 D6 -1.93480 -0.00177 0.00129 -0.07454 -0.07326 -2.00807 D7 -0.00765 0.00042 -0.00071 0.03728 0.03665 0.02900 D8 -3.10734 0.00025 0.00090 -0.02095 -0.01995 -3.12729 D9 3.08211 0.00019 -0.00145 0.05635 0.05496 3.13707 D10 -0.01758 0.00001 0.00017 -0.00188 -0.00165 -0.01922 D11 0.87125 0.00027 -0.00079 0.01124 0.01055 0.88179 D12 -2.29802 0.00029 -0.00031 0.01688 0.01663 -2.28139 D13 3.12855 0.00052 -0.00032 0.00694 0.00666 3.13521 D14 -0.04072 0.00054 0.00016 0.01258 0.01274 -0.02798 D15 -1.17109 0.00149 -0.00084 0.02701 0.02607 -1.14502 D16 1.94283 0.00151 -0.00036 0.03265 0.03216 1.97499 D17 -0.96538 -0.00027 0.00047 -0.01100 -0.01039 -0.97577 D18 1.10449 -0.00121 0.00089 -0.03818 -0.03722 1.06726 D19 -3.07617 -0.00070 0.00040 -0.02218 -0.02179 -3.09797 D20 -0.02991 0.00033 0.00021 0.00880 0.00890 -0.02101 D21 3.08934 0.00001 0.00021 0.00260 0.00269 3.09202 D22 3.14040 0.00034 -0.00028 0.00294 0.00258 -3.14021 D23 -0.02354 0.00002 -0.00028 -0.00327 -0.00363 -0.02717 D24 -0.07444 0.00270 0.00309 0.20689 0.20889 0.13445 D25 -3.11690 -0.00122 -0.00174 -0.11316 -0.11372 3.05256 D26 3.03563 0.00271 0.00363 0.21350 0.21595 -3.03160 D27 -0.00683 -0.00121 -0.00120 -0.10655 -0.10666 -0.11349 D28 -0.84002 -0.00053 0.00017 -0.00883 -0.00865 -0.84867 D29 -3.10043 -0.00080 0.00038 -0.02438 -0.02405 -3.12448 D30 1.07999 -0.00024 0.00004 0.00400 0.00395 1.08394 D31 2.32336 -0.00024 0.00017 -0.00292 -0.00277 2.32059 D32 0.06295 -0.00051 0.00038 -0.01847 -0.01817 0.04478 D33 -2.03982 0.00005 0.00004 0.00991 0.00983 -2.02998 D34 -3.09619 -0.00046 -0.00117 -0.03759 -0.03874 -3.13493 D35 0.01685 0.00002 -0.00080 0.04038 0.03956 0.05642 D36 0.02095 -0.00080 -0.00117 -0.04438 -0.04553 -0.02458 D37 3.13400 -0.00032 -0.00080 0.03359 0.03277 -3.11642 D38 0.88986 0.00018 -0.00001 -0.01476 -0.01471 0.87514 D39 -2.29088 0.00035 -0.00152 0.03967 0.03816 -2.25272 D40 3.13165 0.00079 -0.00017 0.00287 0.00274 3.13439 D41 -0.04909 0.00096 -0.00168 0.05729 0.05562 0.00652 D42 -1.05161 0.00041 0.00039 -0.01409 -0.01351 -1.06512 D43 2.05083 0.00058 -0.00112 0.04033 0.03937 2.09020 D44 0.96534 0.00038 -0.00013 -0.00667 -0.00663 0.95871 D45 -1.01057 -0.00078 0.00026 -0.02372 -0.02318 -1.03375 D46 2.99363 0.00034 0.00003 -0.01310 -0.01290 2.98074 D47 1.01773 -0.00082 0.00042 -0.03014 -0.02946 0.98827 D48 -1.15133 0.00023 0.00003 -0.00544 -0.00552 -1.15685 D49 -3.12724 -0.00093 0.00042 -0.02249 -0.02207 3.13387 D50 -0.04824 0.00079 -0.00063 0.03232 0.03210 -0.01614 D51 -1.99997 0.00089 -0.00076 0.04440 0.04403 -1.95594 Item Value Threshold Converged? Maximum Force 0.006320 0.000450 NO RMS Force 0.001229 0.000300 NO Maximum Displacement 0.236373 0.001800 NO RMS Displacement 0.041711 0.001200 NO Predicted change in Energy=-1.725741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844089 0.484661 0.315166 2 6 0 -1.947356 1.303701 -0.583013 3 6 0 -0.507264 0.850303 -0.394792 4 6 0 -0.356084 -0.622404 -0.511851 5 6 0 -1.668529 -1.318640 -0.760155 6 6 0 -2.705567 -0.846108 0.200553 7 1 0 -3.546979 0.993072 0.958862 8 1 0 -2.095880 2.400302 -0.495060 9 1 0 -1.568663 -2.414988 -0.831447 10 1 0 -3.274720 -1.581066 0.756376 11 8 0 -1.179748 -0.857674 -3.371845 12 8 0 -2.303641 1.006322 -1.943963 13 16 0 -2.251963 -0.630181 -2.412559 14 6 0 0.472818 1.700990 -0.179851 15 1 0 0.320452 2.752129 -0.002570 16 1 0 1.483263 1.371517 0.034294 17 6 0 0.803667 -1.283908 -0.443863 18 1 0 0.888794 -2.354668 -0.537745 19 1 0 1.749156 -0.794066 -0.243123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510524 0.000000 3 C 2.469511 1.521467 0.000000 4 C 2.846001 2.499419 1.485068 0.000000 5 C 2.406273 2.643066 2.487235 1.506290 0.000000 6 C 1.342859 2.410506 2.839856 2.465285 1.490534 7 H 1.080223 2.243360 3.330560 3.867114 3.439129 8 H 2.210422 1.110103 2.221768 3.487682 3.752790 9 H 3.368887 3.746169 3.461122 2.187658 1.103194 10 H 2.155768 3.446410 3.859476 3.323533 2.224541 11 O 4.262153 3.610866 3.497466 2.985522 2.696724 12 O 2.380731 1.437900 2.377234 2.914905 2.685185 13 S 3.005655 2.679537 3.050769 2.684605 1.882766 14 C 3.567405 2.485482 1.315458 2.489069 3.747037 15 H 3.905981 2.752782 2.110898 3.479158 4.593597 16 H 4.426215 3.486375 2.101898 2.767163 4.219227 17 C 4.124328 3.779313 2.505156 1.336874 2.492588 18 H 4.766934 4.629196 3.498750 2.133337 2.768162 19 H 4.800493 4.263843 2.796138 2.129253 3.496150 6 7 8 9 10 6 C 0.000000 7 H 2.159998 0.000000 8 H 3.375615 2.489955 0.000000 9 H 2.195213 4.328258 4.855733 0.000000 10 H 1.083069 2.596403 4.336710 2.475326 0.000000 11 O 3.884622 5.271060 4.441802 3.005013 4.685554 12 O 2.862166 3.157921 2.021303 3.671955 3.863859 13 S 2.660965 3.959608 3.589567 2.480393 3.462999 14 C 4.090788 4.237521 2.680784 4.640421 5.068773 15 H 4.705885 4.356105 2.490981 5.563712 5.681359 16 H 4.742551 5.128487 3.761499 4.939775 5.646021 17 C 3.594671 5.106897 4.688646 2.656598 4.261703 18 H 3.967400 5.755283 5.614253 2.475681 4.428099 19 H 4.477065 5.717314 5.005174 3.739176 5.182442 11 12 13 14 15 11 O 0.000000 12 O 2.603165 0.000000 13 S 1.456581 1.703055 0.000000 14 C 4.412093 3.362050 4.224189 0.000000 15 H 5.160745 3.701717 4.885220 1.076818 0.000000 16 H 4.864432 4.288065 4.893443 1.084162 1.805430 17 C 3.562118 4.141354 3.693236 3.014761 4.088744 18 H 3.814705 4.844104 4.043901 4.092614 5.166120 19 H 4.286190 4.749675 4.554367 2.803275 3.830739 16 17 18 19 16 H 0.000000 17 C 2.782403 0.000000 18 H 3.816421 1.078233 0.000000 19 H 2.199411 1.083601 1.806239 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 -0.171074 -1.902138 0.863134 2 6 0 -0.502746 -1.396100 -0.520919 3 6 0 -1.390983 -0.166648 -0.401138 4 6 0 -0.836246 0.845337 0.533517 5 6 0 0.458549 0.400992 1.161985 6 6 0 0.334633 -0.982980 1.701392 7 1 0 -0.324167 -2.947109 1.090026 8 1 0 -0.892725 -2.175800 -1.208169 9 1 0 0.869630 1.139259 1.871218 10 1 0 0.638830 -1.173303 2.723292 11 8 0 1.639089 1.468669 -1.014873 12 8 0 0.724599 -0.965664 -1.134030 13 16 0 1.635436 0.202868 -0.294206 14 6 0 -2.506839 -0.038909 -1.085957 15 1 0 -2.933980 -0.828542 -1.680571 16 1 0 -3.178489 0.799402 -0.939229 17 6 0 -1.381294 2.039860 0.785046 18 1 0 -0.956042 2.761117 1.464410 19 1 0 -2.323544 2.358564 0.355180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3685065 1.1218112 0.9674041 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 353.1719570828 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.003382 0.001759 0.019564 Ang= -2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300817034068E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9991 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 -0.002257684 -0.001471589 0.000978798 2 6 -0.000278075 0.001463627 0.000241641 3 6 -0.014426093 -0.016502114 -0.005144810 4 6 0.001913701 -0.002091333 -0.002510742 5 6 -0.002000304 0.000155550 -0.003148415 6 6 0.000270290 -0.000409609 0.002412497 7 1 0.000396976 -0.000037497 0.000216193 8 1 -0.000115016 -0.000385662 -0.001527793 9 1 -0.000345651 -0.000685438 0.001088170 10 1 -0.000344475 -0.000222400 -0.000269139 11 8 -0.000922018 -0.000074569 0.000223103 12 8 -0.005180412 0.001715489 -0.003713619 13 16 0.003012276 -0.000222386 -0.000679803 14 6 0.016832228 0.010888645 0.021015137 15 1 0.001779534 0.004142181 -0.005624699 16 1 0.002832904 0.002568304 -0.005370581 17 6 -0.001027521 0.002420553 0.005466868 18 1 0.000320232 -0.000342693 -0.001161257 19 1 -0.000460891 -0.000909058 -0.002491550 ------------------------------------------------------------------- Cartesian Forces: Max 0.021015137 RMS 0.005289979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028995658 RMS 0.003250432 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 DE= 1.05D-03 DEPred=-1.73D-03 R=-6.11D-01 Trust test=-6.11D-01 RLast= 4.11D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62854. Iteration 1 RMS(Cart)= 0.02648104 RMS(Int)= 0.00144729 Iteration 2 RMS(Cart)= 0.00137332 RMS(Int)= 0.00052542 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00052542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85448 0.00298 -0.00166 0.00000 -0.00163 2.85285 R2 2.53764 -0.00015 -0.00036 0.00000 -0.00034 2.53729 R3 2.04133 -0.00015 0.00052 0.00000 0.00052 2.04185 R4 2.87516 0.00581 0.00598 0.00000 0.00598 2.88113 R5 2.09779 -0.00049 0.00088 0.00000 0.00088 2.09868 R6 2.71724 0.00396 0.01641 0.00000 0.01638 2.73362 R7 2.80637 0.00152 -0.00205 0.00000 -0.00206 2.80431 R8 2.48586 0.02900 0.01871 0.00000 0.01871 2.50456 R9 2.84648 0.00235 0.00187 0.00000 0.00187 2.84835 R10 2.52632 -0.00150 -0.00400 0.00000 -0.00400 2.52232 R11 2.81670 0.00078 -0.00059 0.00000 -0.00061 2.81609 R12 2.08473 0.00058 -0.00041 0.00000 -0.00041 2.08432 R13 3.55791 0.00077 0.02405 0.00000 0.02408 3.58199 R14 2.04670 0.00019 -0.00092 0.00000 -0.00092 2.04578 R15 2.75254 -0.00081 -0.00256 0.00000 -0.00256 2.74998 R16 3.21831 0.00090 0.02095 0.00000 0.02093 3.23924 R17 2.03489 0.00287 0.00575 0.00000 0.00575 2.04064 R18 2.04877 0.00080 -0.00492 0.00000 -0.00492 2.04385 R19 2.03756 0.00047 -0.00070 0.00000 -0.00070 2.03687 R20 2.04771 -0.00127 -0.00249 0.00000 -0.00249 2.04522 A1 2.01015 0.00039 0.00373 0.00000 0.00378 2.01393 A2 2.07763 -0.00022 -0.00199 0.00000 -0.00200 2.07563 A3 2.19493 -0.00018 -0.00215 0.00000 -0.00216 2.19278 A4 1.90367 -0.00063 0.01143 0.00000 0.01146 1.91513 A5 1.99225 0.00042 -0.00153 0.00000 -0.00154 1.99072 A6 1.87922 -0.00048 0.00015 0.00000 0.00016 1.87938 A7 1.99458 -0.00009 -0.00650 0.00000 -0.00652 1.98806 A8 1.86501 0.00205 0.00653 0.00000 0.00660 1.87161 A9 1.81949 -0.00117 -0.01049 0.00000 -0.01049 1.80900 A10 1.96289 -0.00207 -0.00458 0.00000 -0.00455 1.95834 A11 2.13259 0.00093 0.00222 0.00000 0.00220 2.13479 A12 2.18748 0.00113 0.00227 0.00000 0.00226 2.18974 A13 1.96348 0.00100 0.00256 0.00000 0.00259 1.96607 A14 2.18340 -0.00085 -0.00408 0.00000 -0.00410 2.17930 A15 2.13594 -0.00015 0.00161 0.00000 0.00159 2.13754 A16 1.93203 -0.00008 0.00632 0.00000 0.00630 1.93833 A17 1.97265 -0.00023 -0.00827 0.00000 -0.00826 1.96440 A18 1.81900 0.00056 0.00309 0.00000 0.00309 1.82209 A19 2.00390 -0.00069 -0.00589 0.00000 -0.00589 1.99801 A20 1.80715 0.00035 -0.01054 0.00000 -0.01051 1.79663 A21 1.91211 0.00028 0.01662 0.00000 0.01659 1.92871 A22 2.02745 -0.00026 -0.00480 0.00000 -0.00470 2.02275 A23 2.18275 0.00025 0.00166 0.00000 0.00177 2.18452 A24 2.07289 0.00001 0.00272 0.00000 0.00283 2.07572 A25 2.03940 -0.00186 -0.02315 0.00000 -0.02315 2.01625 A26 1.86794 0.00074 0.00755 0.00000 0.00747 1.87540 A27 1.69037 0.00140 0.00706 0.00000 0.00713 1.69750 A28 1.93224 0.00014 -0.01411 0.00000 -0.01407 1.91817 A29 2.15645 0.00113 0.00156 0.00000 0.00466 2.16110 A30 2.12956 0.00343 0.01748 0.00000 0.02058 2.15014 A31 1.97796 -0.00260 -0.00928 0.00000 -0.00618 1.97178 A32 2.15970 -0.00025 0.00018 0.00000 0.00036 2.16005 A33 2.14442 0.00093 0.00103 0.00000 0.00122 2.14564 A34 1.97813 -0.00057 -0.00081 0.00000 -0.00063 1.97749 D1 -0.91529 -0.00100 0.02145 0.00000 0.02144 -0.89385 D2 3.11320 -0.00067 0.02171 0.00000 0.02171 3.13491 D3 1.10241 0.00084 0.03535 0.00000 0.03536 1.13777 D4 2.25742 -0.00095 0.03215 0.00000 0.03213 2.28955 D5 0.00272 -0.00063 0.03241 0.00000 0.03240 0.03512 D6 -2.00807 0.00088 0.04605 0.00000 0.04606 -1.96201 D7 0.02900 -0.00016 -0.02304 0.00000 -0.02306 0.00594 D8 -3.12729 0.00034 0.01254 0.00000 0.01252 -3.11477 D9 3.13707 -0.00021 -0.03454 0.00000 -0.03456 3.10251 D10 -0.01922 0.00029 0.00103 0.00000 0.00102 -0.01820 D11 0.88179 0.00057 -0.00663 0.00000 -0.00665 0.87514 D12 -2.28139 0.00005 -0.01045 0.00000 -0.01047 -2.29186 D13 3.13521 0.00052 -0.00419 0.00000 -0.00419 3.13101 D14 -0.02798 0.00001 -0.00801 0.00000 -0.00801 -0.03598 D15 -1.14502 0.00035 -0.01639 0.00000 -0.01637 -1.16138 D16 1.97499 -0.00016 -0.02021 0.00000 -0.02018 1.95481 D17 -0.97577 -0.00084 0.00653 0.00000 0.00650 -0.96927 D18 1.06726 -0.00076 0.02340 0.00000 0.02338 1.09065 D19 -3.09797 -0.00047 0.01370 0.00000 0.01370 -3.08427 D20 -0.02101 -0.00049 -0.00559 0.00000 -0.00556 -0.02658 D21 3.09202 -0.00036 -0.00169 0.00000 -0.00166 3.09036 D22 -3.14021 0.00005 -0.00162 0.00000 -0.00160 3.14138 D23 -0.02717 0.00018 0.00228 0.00000 0.00230 -0.02487 D24 0.13445 -0.00530 -0.13130 0.00000 -0.13128 0.00317 D25 3.05256 0.00562 0.07148 0.00000 0.07145 3.12401 D26 -3.03160 -0.00593 -0.13574 0.00000 -0.13570 3.11588 D27 -0.11349 0.00500 0.06704 0.00000 0.06703 -0.04646 D28 -0.84867 -0.00069 0.00544 0.00000 0.00544 -0.84323 D29 -3.12448 0.00053 0.01511 0.00000 0.01512 -3.10935 D30 1.08394 -0.00004 -0.00248 0.00000 -0.00246 1.08148 D31 2.32059 -0.00081 0.00174 0.00000 0.00175 2.32234 D32 0.04478 0.00041 0.01142 0.00000 0.01144 0.05622 D33 -2.02998 -0.00016 -0.00618 0.00000 -0.00615 -2.03614 D34 -3.13493 0.00091 0.02435 0.00000 0.02435 -3.11058 D35 0.05642 -0.00203 -0.02487 0.00000 -0.02487 0.03155 D36 -0.02458 0.00107 0.02862 0.00000 0.02862 0.00404 D37 -3.11642 -0.00187 -0.02060 0.00000 -0.02060 -3.13702 D38 0.87514 0.00102 0.00925 0.00000 0.00924 0.88438 D39 -2.25272 0.00055 -0.02398 0.00000 -0.02399 -2.27671 D40 3.13439 0.00003 -0.00172 0.00000 -0.00174 3.13266 D41 0.00652 -0.00044 -0.03496 0.00000 -0.03496 -0.02844 D42 -1.06512 0.00024 0.00849 0.00000 0.00845 -1.05667 D43 2.09020 -0.00023 -0.02474 0.00000 -0.02478 2.06542 D44 0.95871 0.00025 0.00416 0.00000 0.00412 0.96284 D45 -1.03375 -0.00064 0.01457 0.00000 0.01451 -1.01925 D46 2.98074 0.00052 0.00811 0.00000 0.00807 2.98880 D47 0.98827 -0.00037 0.01851 0.00000 0.01845 1.00672 D48 -1.15685 0.00006 0.00347 0.00000 0.00349 -1.15336 D49 3.13387 -0.00084 0.01387 0.00000 0.01387 -3.13544 D50 -0.01614 0.00134 -0.02018 0.00000 -0.02027 -0.03641 D51 -1.95594 -0.00015 -0.02768 0.00000 -0.02777 -1.98371 Item Value Threshold Converged? Maximum Force 0.028996 0.000450 NO RMS Force 0.003250 0.000300 NO Maximum Displacement 0.147583 0.001800 NO RMS Displacement 0.026367 0.001200 NO Predicted change in Energy=-5.848572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859442 0.472694 0.309245 2 6 0 -1.944506 1.296366 -0.564563 3 6 0 -0.501728 0.843640 -0.369807 4 6 0 -0.353602 -0.627480 -0.496516 5 6 0 -1.666396 -1.323289 -0.750127 6 6 0 -2.712245 -0.857726 0.203909 7 1 0 -3.589578 0.978551 0.924462 8 1 0 -2.089471 2.392920 -0.464952 9 1 0 -1.559264 -2.419322 -0.811665 10 1 0 -3.299615 -1.594177 0.737407 11 8 0 -1.199414 -0.838425 -3.379204 12 8 0 -2.295193 1.029478 -1.942370 13 16 0 -2.260159 -0.620055 -2.407189 14 6 0 0.485204 1.699359 -0.145571 15 1 0 0.350376 2.768802 -0.080668 16 1 0 1.510678 1.392921 0.010215 17 6 0 0.805121 -1.286412 -0.427670 18 1 0 0.895549 -2.353529 -0.549639 19 1 0 1.751353 -0.795024 -0.241884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509663 0.000000 3 C 2.481437 1.524631 0.000000 4 C 2.852870 2.497356 1.483978 0.000000 5 C 2.402329 2.640903 2.489313 1.507282 0.000000 6 C 1.342677 2.412485 2.847838 2.471195 1.490212 7 H 1.080501 2.241531 3.350843 3.882017 3.435309 8 H 2.208960 1.110572 2.220417 3.483828 3.751071 9 H 3.363133 3.743769 3.458402 2.182576 1.102974 10 H 2.156161 3.447707 3.872602 3.337074 2.225656 11 O 4.251986 3.610360 3.517468 3.011609 2.713892 12 O 2.387081 1.446569 2.392489 2.933561 2.711520 13 S 2.988688 2.677233 3.063562 2.699201 1.895507 14 C 3.591409 2.498289 1.325357 2.498187 3.759159 15 H 3.965737 2.769243 2.125072 3.493315 4.610939 16 H 4.475956 3.503996 2.120354 2.795414 4.248496 17 C 4.131165 3.774908 2.499665 1.334755 2.492737 18 H 4.777569 4.624701 3.493796 2.131301 2.768601 19 H 4.813552 4.258803 2.788899 2.126910 3.495481 6 7 8 9 10 6 C 0.000000 7 H 2.158895 0.000000 8 H 3.376674 2.486208 0.000000 9 H 2.190738 4.322251 4.853762 0.000000 10 H 1.082582 2.595765 4.336711 2.471702 0.000000 11 O 3.889438 5.247459 4.441471 3.036608 4.682787 12 O 2.888249 3.145910 2.020906 3.703283 3.882478 13 S 2.660583 3.927187 3.588794 2.504859 3.452227 14 C 4.109075 4.274152 2.685513 4.646188 5.094299 15 H 4.755243 4.442805 2.498362 5.576533 5.746936 16 H 4.789155 5.198091 3.766543 4.963188 5.708807 17 C 3.599240 5.125593 4.681617 2.649765 4.277966 18 H 3.977616 5.778589 5.607699 2.469634 4.453370 19 H 4.486242 5.747302 4.996466 3.731378 5.206721 11 12 13 14 15 11 O 0.000000 12 O 2.598901 0.000000 13 S 1.455225 1.714130 0.000000 14 C 4.442372 3.377548 4.246365 0.000000 15 H 5.127795 3.672903 4.869491 1.079861 0.000000 16 H 4.879720 4.292939 4.910716 1.081559 1.802112 17 C 3.595887 4.155672 3.709241 3.016083 4.095359 18 H 3.832864 4.854407 4.051409 4.093598 5.172564 19 H 4.307167 4.753419 4.561950 2.798992 3.832699 16 17 18 19 16 H 0.000000 17 C 2.805063 0.000000 18 H 3.837669 1.077864 0.000000 19 H 2.215532 1.082282 1.804453 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 -0.099386 -1.899972 0.871501 2 6 0 -0.470958 -1.405591 -0.505672 3 6 0 -1.398283 -0.201201 -0.387297 4 6 0 -0.865309 0.828024 0.539432 5 6 0 0.442988 0.421484 1.167908 6 6 0 0.367802 -0.963538 1.712696 7 1 0 -0.187494 -2.954564 1.089569 8 1 0 -0.848194 -2.199014 -1.185041 9 1 0 0.821369 1.173119 1.880947 10 1 0 0.701779 -1.146525 2.726086 11 8 0 1.616065 1.492973 -1.032322 12 8 0 0.741243 -0.951372 -1.151283 13 16 0 1.632335 0.237575 -0.296530 14 6 0 -2.528071 -0.106740 -1.073756 15 1 0 -2.879917 -0.863287 -1.759280 16 1 0 -3.203971 0.733344 -0.988977 17 6 0 -1.443525 2.005475 0.786098 18 1 0 -1.026338 2.751926 1.442266 19 1 0 -2.384608 2.303358 0.342294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3650387 1.1104997 0.9636313 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 352.5883536267 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001288 0.000516 0.007012 Ang= -0.82 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.002090 -0.001240 -0.012554 Ang= 1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.316739344368E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9991 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 -0.001864187 -0.001132098 0.000932306 2 6 0.000484017 0.003387714 -0.003553122 3 6 -0.007200455 -0.007452584 -0.001483392 4 6 -0.001345397 -0.000209323 -0.000524277 5 6 -0.001100497 0.001698585 -0.004126623 6 6 -0.000478536 0.000321358 -0.000305749 7 1 0.000899566 0.000114281 0.000810149 8 1 -0.000064270 -0.000448706 -0.001096117 9 1 -0.000884700 -0.000384009 -0.000546590 10 1 0.000158864 -0.000336182 0.000398621 11 8 -0.000087896 -0.000599040 0.000076877 12 8 -0.002222169 -0.003117214 0.002456961 13 16 0.003501391 0.001275664 0.003016727 14 6 0.007400323 0.006259455 0.004565024 15 1 0.000010921 0.000963308 -0.000289132 16 1 0.001205018 0.000360740 -0.001092212 17 6 0.001317944 0.000857178 0.001857050 18 1 0.000268219 -0.000820681 -0.000030917 19 1 0.000001843 -0.000738445 -0.001065583 ------------------------------------------------------------------- Cartesian Forces: Max 0.007452584 RMS 0.002437328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011851076 RMS 0.001365107 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 ITU= 0 -1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00830 0.00952 0.01622 0.01707 0.01755 Eigenvalues --- 0.01917 0.02130 0.02245 0.02713 0.03707 Eigenvalues --- 0.04232 0.04884 0.05843 0.06065 0.07706 Eigenvalues --- 0.08364 0.09298 0.10043 0.11548 0.13165 Eigenvalues --- 0.14083 0.15691 0.15970 0.15992 0.16031 Eigenvalues --- 0.16129 0.16544 0.18386 0.21675 0.24853 Eigenvalues --- 0.24898 0.29942 0.32144 0.32469 0.32651 Eigenvalues --- 0.32780 0.34772 0.34961 0.34973 0.35020 Eigenvalues --- 0.38319 0.38937 0.41547 0.43024 0.46125 Eigenvalues --- 0.51731 0.55664 0.65189 0.76145 0.87174 Eigenvalues --- 0.91732 RFO step: Lambda=-8.97618848D-04 EMin= 8.29972207D-03 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.01999376 RMS(Int)= 0.00029003 Iteration 2 RMS(Cart)= 0.00033102 RMS(Int)= 0.00008148 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85285 0.00186 0.00000 0.00536 0.00533 2.85818 R2 2.53729 -0.00013 0.00000 0.00347 0.00348 2.54078 R3 2.04185 -0.00009 0.00000 -0.00042 -0.00042 2.04143 R4 2.88113 0.00145 0.00000 -0.00447 -0.00448 2.87665 R5 2.09868 -0.00053 0.00000 -0.00193 -0.00193 2.09674 R6 2.73362 -0.00178 0.00000 -0.01468 -0.01467 2.71895 R7 2.80431 0.00083 0.00000 0.00236 0.00235 2.80666 R8 2.50456 0.01185 -0.00001 0.01732 0.01732 2.52188 R9 2.84835 0.00053 0.00000 -0.00330 -0.00331 2.84504 R10 2.52232 0.00176 0.00000 0.01018 0.01019 2.53251 R11 2.81609 0.00045 0.00000 0.00064 0.00068 2.81677 R12 2.08432 0.00033 0.00000 0.00104 0.00104 2.08536 R13 3.58199 -0.00379 -0.00001 -0.02364 -0.02366 3.55833 R14 2.04578 0.00034 0.00000 0.00177 0.00177 2.04755 R15 2.74998 -0.00003 0.00000 0.00007 0.00008 2.75005 R16 3.23924 -0.00158 -0.00001 -0.01945 -0.01945 3.21979 R17 2.04064 0.00094 0.00000 -0.00066 -0.00066 2.03998 R18 2.04385 0.00088 0.00000 0.00466 0.00466 2.04851 R19 2.03687 0.00084 0.00000 0.00315 0.00315 2.04002 R20 2.04522 -0.00052 0.00000 -0.00289 -0.00289 2.04232 A1 2.01393 -0.00033 0.00000 -0.00298 -0.00312 2.01080 A2 2.07563 0.00005 0.00000 0.00043 0.00047 2.07610 A3 2.19278 0.00028 0.00000 0.00301 0.00306 2.19583 A4 1.91513 -0.00032 0.00000 -0.01438 -0.01441 1.90072 A5 1.99072 0.00020 0.00000 0.00359 0.00363 1.99435 A6 1.87938 -0.00050 0.00000 0.00717 0.00715 1.88653 A7 1.98806 0.00018 0.00000 0.00618 0.00620 1.99426 A8 1.87161 0.00016 0.00000 -0.00170 -0.00174 1.86987 A9 1.80900 0.00028 0.00000 0.00015 0.00015 1.80915 A10 1.95834 -0.00050 0.00000 0.00185 0.00176 1.96010 A11 2.13479 -0.00027 0.00000 -0.00318 -0.00315 2.13164 A12 2.18974 0.00077 0.00000 0.00152 0.00156 2.19130 A13 1.96607 0.00004 0.00000 -0.00145 -0.00153 1.96454 A14 2.17930 0.00013 0.00000 0.00401 0.00405 2.18335 A15 2.13754 -0.00018 0.00000 -0.00259 -0.00254 2.13499 A16 1.93833 -0.00006 0.00000 -0.00748 -0.00744 1.93089 A17 1.96440 0.00025 0.00000 0.00687 0.00682 1.97122 A18 1.82209 -0.00003 0.00000 -0.00786 -0.00782 1.81426 A19 1.99801 -0.00032 0.00000 0.00122 0.00127 1.99928 A20 1.79663 0.00041 0.00000 0.01812 0.01805 1.81468 A21 1.92871 -0.00022 0.00000 -0.01122 -0.01120 1.91751 A22 2.02275 0.00014 0.00000 0.00065 0.00047 2.02322 A23 2.18452 0.00007 0.00000 0.00158 0.00148 2.18601 A24 2.07572 -0.00021 0.00000 -0.00171 -0.00181 2.07392 A25 2.01625 0.00054 0.00001 0.01328 0.01312 2.02937 A26 1.87540 -0.00001 0.00000 -0.01018 -0.01006 1.86535 A27 1.69750 0.00066 0.00000 -0.00088 -0.00105 1.69645 A28 1.91817 0.00073 0.00000 0.01429 0.01432 1.93249 A29 2.16110 -0.00027 0.00000 -0.00157 -0.00192 2.15918 A30 2.15014 0.00071 0.00000 -0.00200 -0.00236 2.14779 A31 1.97178 -0.00042 0.00000 0.00440 0.00405 1.97583 A32 2.16005 -0.00020 0.00000 0.00181 0.00169 2.16175 A33 2.14564 0.00082 0.00000 -0.00107 -0.00118 2.14446 A34 1.97749 -0.00062 0.00000 -0.00075 -0.00087 1.97663 D1 -0.89385 -0.00068 -0.00001 -0.02618 -0.02615 -0.92001 D2 3.13491 -0.00081 -0.00001 -0.02515 -0.02515 3.10976 D3 1.13777 -0.00094 -0.00001 -0.03188 -0.03196 1.10581 D4 2.28955 -0.00053 -0.00001 -0.03762 -0.03758 2.25196 D5 0.03512 -0.00066 -0.00001 -0.03659 -0.03658 -0.00146 D6 -1.96201 -0.00079 -0.00001 -0.04331 -0.04339 -2.00540 D7 0.00594 0.00021 0.00001 0.02341 0.02342 0.02936 D8 -3.11477 0.00028 0.00000 -0.00647 -0.00649 -3.12126 D9 3.10251 0.00004 0.00001 0.03564 0.03566 3.13817 D10 -0.01820 0.00012 0.00000 0.00576 0.00575 -0.01245 D11 0.87514 0.00039 0.00000 0.01001 0.01001 0.88515 D12 -2.29186 0.00021 0.00000 0.01784 0.01782 -2.27404 D13 3.13101 0.00053 0.00000 0.00759 0.00760 3.13862 D14 -0.03598 0.00035 0.00000 0.01542 0.01541 -0.02057 D15 -1.16138 0.00106 0.00000 0.01003 0.01004 -1.15134 D16 1.95481 0.00089 0.00001 0.01786 0.01785 1.97266 D17 -0.96927 -0.00048 0.00000 -0.01278 -0.01266 -0.98193 D18 1.09065 -0.00103 -0.00001 -0.02678 -0.02676 1.06389 D19 -3.08427 -0.00061 0.00000 -0.02042 -0.02038 -3.10465 D20 -0.02658 0.00003 0.00000 0.00572 0.00568 -0.02089 D21 3.09036 -0.00012 0.00000 0.00460 0.00457 3.09493 D22 3.14138 0.00023 0.00000 -0.00232 -0.00236 3.13902 D23 -0.02487 0.00008 0.00000 -0.00344 -0.00348 -0.02835 D24 0.00317 -0.00020 0.00004 -0.00647 -0.00641 -0.00324 D25 3.12401 0.00123 -0.00002 0.04616 0.04614 -3.11303 D26 3.11588 -0.00042 0.00004 0.00242 0.00245 3.11834 D27 -0.04646 0.00100 -0.00002 0.05505 0.05501 0.00855 D28 -0.84323 -0.00060 0.00000 -0.01178 -0.01178 -0.85501 D29 -3.10935 -0.00032 0.00000 -0.01284 -0.01287 -3.12223 D30 1.08148 -0.00017 0.00000 0.00196 0.00192 1.08340 D31 2.32234 -0.00046 0.00000 -0.01080 -0.01081 2.31153 D32 0.05622 -0.00018 0.00000 -0.01186 -0.01190 0.04432 D33 -2.03614 -0.00003 0.00000 0.00294 0.00290 -2.03324 D34 -3.11058 0.00005 -0.00001 -0.02890 -0.02890 -3.13948 D35 0.03155 -0.00074 0.00001 0.00116 0.00116 0.03271 D36 0.00404 -0.00011 -0.00001 -0.03009 -0.03010 -0.02606 D37 -3.13702 -0.00090 0.00001 -0.00004 -0.00003 -3.13705 D38 0.88438 0.00049 0.00000 -0.00475 -0.00475 0.87963 D39 -2.27671 0.00043 0.00001 0.02319 0.02317 -2.25355 D40 3.13266 0.00051 0.00000 -0.00080 -0.00080 3.13185 D41 -0.02844 0.00044 0.00001 0.02714 0.02712 -0.00132 D42 -1.05667 0.00034 0.00000 -0.00191 -0.00184 -1.05851 D43 2.06542 0.00028 0.00001 0.02603 0.02608 2.09150 D44 0.96284 0.00033 0.00000 -0.00816 -0.00810 0.95474 D45 -1.01925 -0.00072 0.00000 -0.02049 -0.02041 -1.03966 D46 2.98880 0.00041 0.00000 -0.01217 -0.01217 2.97663 D47 1.00672 -0.00064 -0.00001 -0.02450 -0.02448 0.98224 D48 -1.15336 0.00016 0.00000 -0.00576 -0.00582 -1.15918 D49 -3.13544 -0.00089 0.00000 -0.01809 -0.01814 3.12960 D50 -0.03641 0.00101 0.00001 0.02858 0.02874 -0.00767 D51 -1.98371 0.00052 0.00001 0.03616 0.03628 -1.94744 Item Value Threshold Converged? Maximum Force 0.011851 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.085777 0.001800 NO RMS Displacement 0.019986 0.001200 NO Predicted change in Energy=-4.615068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852008 0.473281 0.321119 2 6 0 -1.952163 1.298676 -0.571407 3 6 0 -0.512489 0.844464 -0.375695 4 6 0 -0.363795 -0.627885 -0.502011 5 6 0 -1.674610 -1.320406 -0.764305 6 6 0 -2.714520 -0.858564 0.198551 7 1 0 -3.554685 0.979424 0.966923 8 1 0 -2.100861 2.394471 -0.480733 9 1 0 -1.574324 -2.416760 -0.839911 10 1 0 -3.287519 -1.599171 0.743699 11 8 0 -1.154022 -0.832585 -3.361512 12 8 0 -2.302308 1.020350 -1.938923 13 16 0 -2.238611 -0.614050 -2.416153 14 6 0 0.478234 1.707069 -0.140477 15 1 0 0.339340 2.775581 -0.074657 16 1 0 1.512178 1.402765 -0.024426 17 6 0 0.796456 -1.294387 -0.427305 18 1 0 0.881696 -2.366198 -0.523946 19 1 0 1.741679 -0.806783 -0.235420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512482 0.000000 3 C 2.469145 1.522259 0.000000 4 C 2.842766 2.497873 1.485220 0.000000 5 C 2.404522 2.640803 2.487611 1.505530 0.000000 6 C 1.344521 2.414065 2.842359 2.463719 1.490571 7 H 1.080276 2.244205 3.328031 3.863029 3.438176 8 H 2.213179 1.109549 2.221819 3.486041 3.749989 9 H 3.366423 3.744239 3.461007 2.186237 1.103524 10 H 2.159467 3.451115 3.863312 3.323154 2.225592 11 O 4.260307 3.600554 3.484130 2.973736 2.693412 12 O 2.389403 1.438808 2.382870 2.922195 2.693115 13 S 3.008522 2.672763 3.044705 2.679378 1.882986 14 C 3.581315 2.501862 1.334521 2.508332 3.766896 15 H 3.954987 2.771099 2.132005 3.501515 4.616137 16 H 4.475428 3.508800 2.129405 2.805512 4.256607 17 C 4.122630 3.781488 2.508124 1.340145 2.494076 18 H 4.766269 4.632959 3.503439 2.138565 2.772391 19 H 4.801069 4.265010 2.797779 2.129811 3.494933 6 7 8 9 10 6 C 0.000000 7 H 2.162053 0.000000 8 H 3.379385 2.492322 0.000000 9 H 2.192355 4.326724 4.853266 0.000000 10 H 1.083518 2.601991 4.342414 2.472106 0.000000 11 O 3.887143 5.270854 4.428237 3.007447 4.689587 12 O 2.875592 3.164500 2.013730 3.681237 3.876724 13 S 2.668886 3.964393 3.579948 2.485071 3.472079 14 C 4.109877 4.245025 2.690730 4.659202 5.088603 15 H 4.754756 4.412991 2.502943 5.586423 5.741277 16 H 4.798781 5.180259 3.774354 4.977980 5.713031 17 C 3.592853 5.103579 4.690946 2.655290 4.259460 18 H 3.965821 5.753030 5.617960 2.476778 4.424659 19 H 4.477580 5.717310 5.007326 3.735414 5.184533 11 12 13 14 15 11 O 0.000000 12 O 2.603015 0.000000 13 S 1.455265 1.703840 0.000000 14 C 4.414654 3.381923 4.236454 0.000000 15 H 5.104156 3.678943 4.859838 1.079510 0.000000 16 H 4.820950 4.285072 4.884293 1.084024 1.806293 17 C 3.553478 4.152750 3.691884 3.031876 4.110712 18 H 3.814171 4.858883 4.048059 4.111123 5.189788 19 H 4.261244 4.753332 4.542626 2.815094 3.850419 16 17 18 19 16 H 0.000000 17 C 2.819432 0.000000 18 H 3.853843 1.079529 0.000000 19 H 2.231432 1.080751 1.804049 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 -0.147070 -1.904808 0.868811 2 6 0 -0.487302 -1.400070 -0.515777 3 6 0 -1.388882 -0.180167 -0.388247 4 6 0 -0.836182 0.834135 0.545343 5 6 0 0.466795 0.401341 1.163050 6 6 0 0.356255 -0.981974 1.707130 7 1 0 -0.293771 -2.950961 1.094732 8 1 0 -0.871367 -2.180890 -1.204190 9 1 0 0.873383 1.142066 1.872821 10 1 0 0.671022 -1.168968 2.726918 11 8 0 1.603956 1.486485 -1.024139 12 8 0 0.731127 -0.962908 -1.143859 13 16 0 1.628348 0.219946 -0.307844 14 6 0 -2.528712 -0.065245 -1.072737 15 1 0 -2.892717 -0.813582 -1.760367 16 1 0 -3.168926 0.807491 -1.013019 17 6 0 -1.393131 2.024526 0.807578 18 1 0 -0.972570 2.748241 1.489302 19 1 0 -2.329912 2.342428 0.372373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3610826 1.1195008 0.9687365 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 352.8872898889 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.002954 -0.001559 0.007739 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320135655138E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9991 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 -0.001930189 -0.002779983 -0.000446336 2 6 0.000723876 0.002322993 0.001841340 3 6 0.004676694 -0.000574093 0.001717108 4 6 0.006639686 -0.002154387 -0.000157236 5 6 -0.001832035 0.000060875 -0.002366610 6 6 -0.000251539 0.002256717 0.001542869 7 1 0.000501131 -0.000166377 0.000133874 8 1 -0.000104464 0.000005710 -0.000553208 9 1 -0.000421016 -0.000564526 0.000478567 10 1 0.000004872 0.000253226 -0.000239079 11 8 0.000168506 -0.000171257 -0.000786982 12 8 -0.004020430 -0.000341136 -0.001616758 13 16 0.001109686 -0.000784775 -0.000418021 14 6 0.000457961 -0.002167563 -0.001246514 15 1 -0.000172055 0.000426459 0.000464522 16 1 -0.000850096 0.000512866 0.000515434 17 6 -0.004953604 0.003722292 0.003553974 18 1 -0.000157089 0.000446324 -0.001000505 19 1 0.000410104 -0.000303364 -0.001416439 ------------------------------------------------------------------- Cartesian Forces: Max 0.006639686 RMS 0.001859409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005928551 RMS 0.000979168 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 11 13 14 DE= -3.40D-04 DEPred=-4.62D-04 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.5227D+00 5.0005D-01 Trust test= 7.36D-01 RLast= 1.67D-01 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00821 0.00914 0.01494 0.01725 0.01772 Eigenvalues --- 0.01847 0.02129 0.02312 0.02760 0.03572 Eigenvalues --- 0.04267 0.05198 0.05774 0.06150 0.07685 Eigenvalues --- 0.08396 0.09368 0.10555 0.11726 0.13301 Eigenvalues --- 0.14105 0.15838 0.15977 0.16002 0.16070 Eigenvalues --- 0.16108 0.16537 0.18352 0.21928 0.24869 Eigenvalues --- 0.25171 0.30961 0.32104 0.32466 0.32657 Eigenvalues --- 0.32776 0.34751 0.34959 0.34975 0.35025 Eigenvalues --- 0.38498 0.39491 0.41441 0.44349 0.46011 Eigenvalues --- 0.51016 0.57222 0.69961 0.76448 0.87232 Eigenvalues --- 0.92404 RFO step: Lambda=-7.12835320D-04 EMin= 8.21011415D-03 Quartic linear search produced a step of -0.19564. Iteration 1 RMS(Cart)= 0.02070502 RMS(Int)= 0.00077262 Iteration 2 RMS(Cart)= 0.00071502 RMS(Int)= 0.00046703 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00046703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85818 0.00122 -0.00104 0.00832 0.00726 2.86544 R2 2.54078 -0.00228 -0.00068 -0.00395 -0.00467 2.53611 R3 2.04143 -0.00032 0.00008 -0.00163 -0.00155 2.03988 R4 2.87665 0.00360 0.00088 0.00813 0.00898 2.88563 R5 2.09674 -0.00003 0.00038 -0.00280 -0.00242 2.09432 R6 2.71895 0.00287 0.00287 -0.00223 0.00060 2.71955 R7 2.80666 -0.00102 -0.00046 0.00087 0.00046 2.80712 R8 2.52188 -0.00126 -0.00339 -0.00378 -0.00717 2.51471 R9 2.84504 0.00287 0.00065 0.00602 0.00673 2.85177 R10 2.53251 -0.00593 -0.00199 -0.00219 -0.00418 2.52832 R11 2.81677 0.00089 -0.00013 0.00353 0.00338 2.82015 R12 2.08536 0.00049 -0.00020 0.00205 0.00185 2.08720 R13 3.55833 0.00044 0.00463 -0.01033 -0.00567 3.55266 R14 2.04755 -0.00030 -0.00035 0.00079 0.00044 2.04800 R15 2.75005 0.00066 -0.00001 0.00156 0.00155 2.75160 R16 3.21979 0.00070 0.00380 -0.01393 -0.01015 3.20964 R17 2.03998 0.00047 0.00013 -0.00140 -0.00127 2.03870 R18 2.04851 -0.00090 -0.00091 0.00131 0.00040 2.04890 R19 2.04002 -0.00037 -0.00062 0.00253 0.00191 2.04193 R20 2.04232 -0.00003 0.00057 -0.00105 -0.00048 2.04184 A1 2.01080 0.00023 0.00061 -0.00418 -0.00364 2.00716 A2 2.07610 -0.00008 -0.00009 0.00059 0.00043 2.07654 A3 2.19583 -0.00014 -0.00060 0.00429 0.00362 2.19945 A4 1.90072 -0.00014 0.00282 -0.01641 -0.01356 1.88716 A5 1.99435 0.00016 -0.00071 0.00441 0.00365 1.99800 A6 1.88653 -0.00121 -0.00140 -0.00906 -0.01032 1.87622 A7 1.99426 0.00005 -0.00121 0.00645 0.00528 1.99954 A8 1.86987 0.00128 0.00034 0.02327 0.02345 1.89331 A9 1.80915 -0.00014 -0.00003 -0.00712 -0.00721 1.80194 A10 1.96010 -0.00072 -0.00034 0.00001 -0.00047 1.95963 A11 2.13164 0.00068 0.00062 -0.00195 -0.00130 2.13034 A12 2.19130 0.00004 -0.00030 0.00218 0.00191 2.19320 A13 1.96454 0.00023 0.00030 -0.00391 -0.00364 1.96090 A14 2.18335 -0.00088 -0.00079 0.00181 0.00102 2.18437 A15 2.13499 0.00064 0.00050 0.00227 0.00277 2.13777 A16 1.93089 -0.00048 0.00146 -0.01112 -0.00970 1.92119 A17 1.97122 -0.00006 -0.00133 0.00557 0.00426 1.97548 A18 1.81426 0.00117 0.00153 0.00956 0.01110 1.82536 A19 1.99928 -0.00012 -0.00025 -0.00172 -0.00199 1.99729 A20 1.81468 -0.00008 -0.00353 0.00970 0.00619 1.82087 A21 1.91751 -0.00030 0.00219 -0.01067 -0.00848 1.90902 A22 2.02322 0.00036 -0.00009 0.00189 0.00175 2.02497 A23 2.18601 -0.00026 -0.00029 0.00078 0.00043 2.18644 A24 2.07392 -0.00011 0.00035 -0.00289 -0.00259 2.07133 A25 2.02937 -0.00032 -0.00257 0.00897 0.00612 2.03549 A26 1.86535 0.00100 0.00197 0.00208 0.00402 1.86937 A27 1.69645 -0.00015 0.00020 -0.00288 -0.00285 1.69360 A28 1.93249 0.00035 -0.00280 0.01859 0.01577 1.94826 A29 2.15918 -0.00028 0.00038 -0.00524 -0.00491 2.15427 A30 2.14779 0.00049 0.00046 0.00139 0.00180 2.14959 A31 1.97583 -0.00020 -0.00079 0.00434 0.00350 1.97933 A32 2.16175 -0.00069 -0.00033 -0.00428 -0.00735 2.15440 A33 2.14446 0.00091 0.00023 0.01406 0.01156 2.15601 A34 1.97663 -0.00017 0.00017 -0.00646 -0.00904 1.96759 D1 -0.92001 -0.00018 0.00512 -0.02561 -0.02049 -0.94050 D2 3.10976 -0.00026 0.00492 -0.02386 -0.01898 3.09078 D3 1.10581 0.00061 0.00625 -0.01170 -0.00550 1.10031 D4 2.25196 -0.00047 0.00735 -0.04946 -0.04208 2.20989 D5 -0.00146 -0.00055 0.00716 -0.04770 -0.04056 -0.04202 D6 -2.00540 0.00031 0.00849 -0.03554 -0.02709 -2.03248 D7 0.02936 -0.00035 -0.00458 0.01607 0.01146 0.04082 D8 -3.12126 -0.00021 0.00127 -0.01342 -0.01218 -3.13344 D9 3.13817 -0.00004 -0.00698 0.04172 0.03473 -3.11028 D10 -0.01245 0.00011 -0.00113 0.01222 0.01109 -0.00136 D11 0.88515 -0.00012 -0.00196 0.01395 0.01196 0.89711 D12 -2.27404 -0.00001 -0.00349 0.02747 0.02394 -2.25010 D13 3.13862 0.00002 -0.00149 0.01107 0.00953 -3.13503 D14 -0.02057 0.00013 -0.00302 0.02459 0.02151 0.00094 D15 -1.15134 0.00069 -0.00196 0.02057 0.01872 -1.13262 D16 1.97266 0.00080 -0.00349 0.03409 0.03070 2.00336 D17 -0.98193 -0.00082 0.00248 -0.03186 -0.02942 -1.01136 D18 1.06389 -0.00093 0.00523 -0.04350 -0.03846 1.02543 D19 -3.10465 -0.00034 0.00399 -0.02877 -0.02494 -3.12959 D20 -0.02089 0.00018 -0.00111 0.00411 0.00300 -0.01789 D21 3.09493 0.00026 -0.00089 0.01184 0.01094 3.10587 D22 3.13902 0.00006 0.00046 -0.00991 -0.00945 3.12957 D23 -0.02835 0.00014 0.00068 -0.00218 -0.00151 -0.02986 D24 -0.00324 0.00033 0.00125 0.00205 0.00330 0.00006 D25 -3.11303 -0.00055 -0.00903 -0.01835 -0.02738 -3.14042 D26 3.11834 0.00044 -0.00048 0.01739 0.01691 3.13525 D27 0.00855 -0.00044 -0.01076 -0.00301 -0.01377 -0.00522 D28 -0.85501 -0.00023 0.00231 -0.01516 -0.01284 -0.86786 D29 -3.12223 0.00040 0.00252 -0.00787 -0.00532 -3.12754 D30 1.08340 0.00006 -0.00038 -0.00386 -0.00428 1.07911 D31 2.31153 -0.00028 0.00211 -0.02264 -0.02051 2.29103 D32 0.04432 0.00035 0.00233 -0.01534 -0.01298 0.03134 D33 -2.03324 0.00001 -0.00057 -0.01134 -0.01195 -2.04519 D34 -3.13948 0.00082 0.00565 0.03844 0.04397 -3.09552 D35 0.03271 -0.00125 -0.00023 -0.10379 -0.10390 -0.07119 D36 -0.02606 0.00090 0.00589 0.04680 0.05258 0.02652 D37 -3.13705 -0.00117 0.00001 -0.09543 -0.09529 3.05085 D38 0.87963 0.00056 0.00093 0.00591 0.00684 0.88647 D39 -2.25355 0.00043 -0.00453 0.03339 0.02882 -2.22473 D40 3.13185 -0.00005 0.00016 0.00226 0.00247 3.13432 D41 -0.00132 -0.00018 -0.00531 0.02974 0.02445 0.02313 D42 -1.05851 -0.00054 0.00036 -0.00530 -0.00491 -1.06342 D43 2.09150 -0.00067 -0.00510 0.02218 0.01707 2.10857 D44 0.95474 0.00030 0.00158 -0.00141 0.00015 0.95488 D45 -1.03966 -0.00029 0.00399 -0.02095 -0.01691 -1.05657 D46 2.97663 0.00020 0.00238 -0.00605 -0.00363 2.97300 D47 0.98224 -0.00039 0.00479 -0.02559 -0.02069 0.96155 D48 -1.15918 -0.00015 0.00114 -0.00801 -0.00686 -1.16604 D49 3.12960 -0.00074 0.00355 -0.02756 -0.02392 3.10569 D50 -0.00767 0.00094 -0.00562 0.04080 0.03510 0.02742 D51 -1.94744 -0.00019 -0.00710 0.03458 0.02746 -1.91998 Item Value Threshold Converged? Maximum Force 0.005929 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.095144 0.001800 NO RMS Displacement 0.020750 0.001200 NO Predicted change in Energy=-3.939961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844506 0.479037 0.320271 2 6 0 -1.952365 1.300590 -0.589878 3 6 0 -0.510158 0.845494 -0.378481 4 6 0 -0.361466 -0.627776 -0.496682 5 6 0 -1.675445 -1.316932 -0.772149 6 6 0 -2.711293 -0.850560 0.195659 7 1 0 -3.520610 0.989317 0.989394 8 1 0 -2.105387 2.395773 -0.516302 9 1 0 -1.582991 -2.414895 -0.848652 10 1 0 -3.269628 -1.590800 0.756752 11 8 0 -1.153584 -0.841307 -3.373379 12 8 0 -2.329541 1.005429 -1.946968 13 16 0 -2.237214 -0.621479 -2.425963 14 6 0 0.472444 1.706633 -0.125965 15 1 0 0.324328 2.772772 -0.053199 16 1 0 1.502297 1.403487 0.025922 17 6 0 0.793380 -1.295962 -0.397087 18 1 0 0.875822 -2.365299 -0.528597 19 1 0 1.753586 -0.814231 -0.281286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516324 0.000000 3 C 2.464087 1.527010 0.000000 4 C 2.838650 2.501648 1.485465 0.000000 5 C 2.405325 2.638433 2.487761 1.509092 0.000000 6 C 1.342051 2.412569 2.837469 2.459808 1.492359 7 H 1.079458 2.247306 3.309772 3.847546 3.438961 8 H 2.218114 1.108266 2.228702 3.490486 3.746263 9 H 3.366399 3.742757 3.464415 2.193126 1.104501 10 H 2.157653 3.450903 3.852137 3.309973 2.225750 11 O 4.271484 3.601896 3.496957 2.991393 2.695359 12 O 2.383831 1.439123 2.407464 2.940069 2.683543 13 S 3.020222 2.673331 3.054000 2.690836 1.879984 14 C 3.564867 2.501956 1.330726 2.506452 3.764695 15 H 3.929658 2.763815 2.125223 3.497244 4.608868 16 H 4.453756 3.510624 2.127175 2.805843 4.258596 17 C 4.110892 3.783962 2.507069 1.337931 2.497240 18 H 4.759376 4.630458 3.500382 2.133281 2.768999 19 H 4.814235 4.278056 2.808678 2.134152 3.500272 6 7 8 9 10 6 C 0.000000 7 H 2.161055 0.000000 8 H 3.378266 2.499619 0.000000 9 H 2.193353 4.326829 4.850348 0.000000 10 H 1.083752 2.602714 4.343833 2.470061 0.000000 11 O 3.894172 5.290349 4.421255 3.005797 4.700784 12 O 2.860294 3.168774 2.007512 3.669094 3.864489 13 S 2.673973 3.988287 3.573232 2.476339 3.483552 14 C 4.096201 4.207500 2.696756 4.661983 5.065112 15 H 4.733440 4.364775 2.502021 5.584129 5.710806 16 H 4.781619 5.131219 3.780744 4.986374 5.680769 17 C 3.582243 5.074973 4.695314 2.665157 4.233947 18 H 3.960603 5.734663 5.617434 2.480052 4.408711 19 H 4.490427 5.717041 5.025040 3.743899 5.187799 11 12 13 14 15 11 O 0.000000 12 O 2.613036 0.000000 13 S 1.456083 1.698467 0.000000 14 C 4.436401 3.414507 4.248805 0.000000 15 H 5.125366 3.708488 4.869543 1.078835 0.000000 16 H 4.862926 4.328247 4.908785 1.084234 1.807985 17 C 3.585483 4.177459 3.708876 3.031845 4.110093 18 H 3.812325 4.862914 4.041274 4.111624 5.189404 19 H 4.244220 4.770491 4.534675 2.831995 3.867995 16 17 18 19 16 H 0.000000 17 C 2.822858 0.000000 18 H 3.860533 1.080542 0.000000 19 H 2.252952 1.080496 1.799290 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 -0.190491 -1.893721 0.876643 2 6 0 -0.489063 -1.394162 -0.523548 3 6 0 -1.389285 -0.166158 -0.407937 4 6 0 -0.841499 0.847406 0.529734 5 6 0 0.457709 0.405521 1.157551 6 6 0 0.316275 -0.973059 1.711310 7 1 0 -0.386564 -2.927932 1.115790 8 1 0 -0.859300 -2.172954 -1.219723 9 1 0 0.870275 1.143354 1.868406 10 1 0 0.595699 -1.150185 2.743331 11 8 0 1.641839 1.467283 -1.018559 12 8 0 0.759533 -0.990421 -1.114376 13 16 0 1.639670 0.206150 -0.290745 14 6 0 -2.524391 -0.055396 -1.093573 15 1 0 -2.886110 -0.813347 -1.770741 16 1 0 -3.176233 0.808372 -1.025981 17 6 0 -1.399777 2.034397 0.793247 18 1 0 -0.955646 2.768634 1.449917 19 1 0 -2.284696 2.401801 0.293844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3653301 1.1136885 0.9630246 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 352.6981699078 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.003518 0.006747 0.004658 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.319885115391E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9991 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 -0.000164967 0.000854583 -0.000356811 2 6 0.000095504 0.000098062 0.002911830 3 6 -0.001800074 -0.002942178 -0.001378775 4 6 0.002730745 -0.001216349 0.000368370 5 6 -0.000839902 -0.000100987 -0.000702317 6 6 0.000755935 -0.000985931 0.001859148 7 1 -0.000380208 -0.000013416 -0.000430171 8 1 0.000357876 0.000322897 0.000088121 9 1 0.000084717 -0.000055421 0.000941127 10 1 -0.000400788 0.000240045 -0.000667291 11 8 0.000016113 0.000394374 0.000436069 12 8 -0.001091225 0.000822357 -0.001142487 13 16 0.000672993 -0.001929330 -0.001046989 14 6 0.003145081 0.000369945 0.001460364 15 1 0.000439665 0.001255450 -0.000136870 16 1 -0.000701390 0.000724228 -0.000244097 17 6 -0.002047765 0.002101650 -0.006995219 18 1 -0.000382418 0.000002782 0.002151985 19 1 -0.000489891 0.000057238 0.002884012 ------------------------------------------------------------------- Cartesian Forces: Max 0.006995219 RMS 0.001540601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003854368 RMS 0.000784501 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 DE= 2.51D-05 DEPred=-3.94D-04 R=-6.36D-02 Trust test=-6.36D-02 RLast= 2.16D-01 DXMaxT set to 7.50D-01 ITU= -1 1 0 -1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00771 0.00899 0.01722 0.01727 0.01815 Eigenvalues --- 0.02111 0.02270 0.02659 0.03171 0.03521 Eigenvalues --- 0.04127 0.05386 0.05989 0.06369 0.07637 Eigenvalues --- 0.08318 0.09311 0.10557 0.11629 0.13281 Eigenvalues --- 0.14051 0.15789 0.15984 0.15999 0.16066 Eigenvalues --- 0.16107 0.16512 0.18355 0.21789 0.24881 Eigenvalues --- 0.25162 0.30972 0.32083 0.32465 0.32727 Eigenvalues --- 0.32776 0.34749 0.34965 0.34973 0.35025 Eigenvalues --- 0.38537 0.39549 0.41356 0.44148 0.46028 Eigenvalues --- 0.50436 0.57372 0.69589 0.75293 0.87249 Eigenvalues --- 0.91895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.68056419D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.48718 0.51282 Iteration 1 RMS(Cart)= 0.01315749 RMS(Int)= 0.00042265 Iteration 2 RMS(Cart)= 0.00042380 RMS(Int)= 0.00007923 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00007923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86544 -0.00012 -0.00372 0.00374 0.00002 2.86546 R2 2.53611 0.00082 0.00239 -0.00256 -0.00015 2.53596 R3 2.03988 -0.00003 0.00079 -0.00108 -0.00028 2.03960 R4 2.88563 0.00047 -0.00460 0.00786 0.00327 2.88890 R5 2.09432 0.00028 0.00124 -0.00089 0.00035 2.09467 R6 2.71955 0.00175 -0.00031 0.00124 0.00096 2.72050 R7 2.80712 -0.00052 -0.00024 -0.00127 -0.00153 2.80559 R8 2.51471 0.00385 0.00368 0.00084 0.00451 2.51922 R9 2.85177 0.00026 -0.00345 0.00610 0.00262 2.85439 R10 2.52832 -0.00375 0.00215 -0.01063 -0.00849 2.51984 R11 2.82015 0.00053 -0.00173 0.00242 0.00069 2.82084 R12 2.08720 0.00000 -0.00095 0.00108 0.00014 2.08734 R13 3.55266 -0.00007 0.00291 -0.00351 -0.00062 3.55204 R14 2.04800 -0.00030 -0.00023 -0.00052 -0.00075 2.04725 R15 2.75160 -0.00033 -0.00079 0.00174 0.00095 2.75255 R16 3.20964 0.00128 0.00521 -0.00188 0.00334 3.21298 R17 2.03870 0.00117 0.00065 0.00083 0.00148 2.04018 R18 2.04890 -0.00090 -0.00020 -0.00118 -0.00138 2.04753 R19 2.04193 -0.00029 -0.00098 0.00002 -0.00096 2.04097 R20 2.04184 -0.00010 0.00025 0.00104 0.00129 2.04313 A1 2.00716 0.00011 0.00187 -0.00095 0.00096 2.00812 A2 2.07654 -0.00006 -0.00022 0.00041 0.00022 2.07675 A3 2.19945 -0.00004 -0.00186 0.00067 -0.00115 2.19830 A4 1.88716 0.00050 0.00695 -0.00405 0.00288 1.89004 A5 1.99800 0.00000 -0.00187 0.00343 0.00158 1.99957 A6 1.87622 -0.00015 0.00529 -0.01492 -0.00969 1.86653 A7 1.99954 -0.00011 -0.00271 0.00350 0.00077 2.00030 A8 1.89331 -0.00047 -0.01202 0.01269 0.00075 1.89406 A9 1.80194 0.00016 0.00370 -0.00104 0.00269 1.80463 A10 1.95963 -0.00024 0.00024 -0.00039 -0.00007 1.95956 A11 2.13034 0.00039 0.00067 0.00099 0.00164 2.13197 A12 2.19320 -0.00015 -0.00098 -0.00056 -0.00156 2.19165 A13 1.96090 0.00060 0.00186 -0.00013 0.00174 1.96265 A14 2.18437 -0.00076 -0.00052 -0.00254 -0.00308 2.18129 A15 2.13777 0.00017 -0.00142 0.00289 0.00145 2.13921 A16 1.92119 0.00002 0.00498 -0.00436 0.00063 1.92182 A17 1.97548 0.00004 -0.00218 0.00248 0.00029 1.97577 A18 1.82536 -0.00041 -0.00569 0.00504 -0.00065 1.82471 A19 1.99729 -0.00024 0.00102 -0.00226 -0.00123 1.99605 A20 1.82087 0.00049 -0.00317 0.00285 -0.00034 1.82053 A21 1.90902 0.00012 0.00435 -0.00302 0.00133 1.91035 A22 2.02497 -0.00022 -0.00090 0.00204 0.00118 2.02615 A23 2.18644 0.00003 -0.00022 -0.00098 -0.00117 2.18527 A24 2.07133 0.00019 0.00133 -0.00117 0.00019 2.07152 A25 2.03549 -0.00024 -0.00314 0.00815 0.00517 2.04066 A26 1.86937 -0.00007 -0.00206 0.00510 0.00304 1.87241 A27 1.69360 -0.00010 0.00146 -0.00513 -0.00356 1.69004 A28 1.94826 -0.00015 -0.00809 0.00882 0.00075 1.94901 A29 2.15427 0.00043 0.00252 -0.00048 0.00198 2.15624 A30 2.14959 0.00027 -0.00092 -0.00062 -0.00161 2.14798 A31 1.97933 -0.00070 -0.00179 0.00109 -0.00076 1.97857 A32 2.15440 0.00026 0.00377 -0.00303 0.00031 2.15471 A33 2.15601 -0.00016 -0.00593 0.00927 0.00292 2.15893 A34 1.96759 0.00028 0.00464 -0.00226 0.00195 1.96954 D1 -0.94050 0.00058 0.01051 -0.00198 0.00853 -0.93197 D2 3.09078 0.00031 0.00973 -0.00598 0.00377 3.09455 D3 1.10031 0.00021 0.00282 0.00294 0.00579 1.10610 D4 2.20989 0.00044 0.02158 -0.01642 0.00514 2.21503 D5 -0.04202 0.00017 0.02080 -0.02043 0.00038 -0.04164 D6 -2.03248 0.00007 0.01389 -0.01150 0.00240 -2.03009 D7 0.04082 -0.00048 -0.00588 -0.00262 -0.00849 0.03233 D8 -3.13344 -0.00016 0.00624 -0.00644 -0.00018 -3.13362 D9 -3.11028 -0.00032 -0.01781 0.01300 -0.00481 -3.11510 D10 -0.00136 0.00000 -0.00569 0.00918 0.00349 0.00213 D11 0.89711 -0.00026 -0.00614 0.00469 -0.00143 0.89568 D12 -2.25010 -0.00010 -0.01228 0.01211 -0.00015 -2.25024 D13 -3.13503 0.00007 -0.00489 0.00866 0.00379 -3.13124 D14 0.00094 0.00024 -0.01103 0.01608 0.00508 0.00602 D15 -1.13262 -0.00010 -0.00960 0.01773 0.00807 -1.12455 D16 2.00336 0.00007 -0.01574 0.02515 0.00936 2.01271 D17 -1.01136 -0.00025 0.01509 -0.02033 -0.00524 -1.01660 D18 1.02543 0.00001 0.01972 -0.02643 -0.00661 1.01882 D19 -3.12959 -0.00026 0.01279 -0.01676 -0.00390 -3.13349 D20 -0.01789 0.00001 -0.00154 -0.00244 -0.00398 -0.02187 D21 3.10587 0.00047 -0.00561 0.01125 0.00563 3.11150 D22 3.12957 -0.00016 0.00485 -0.01018 -0.00534 3.12423 D23 -0.02986 0.00030 0.00078 0.00351 0.00428 -0.02558 D24 0.00006 -0.00037 -0.00169 -0.01186 -0.01355 -0.01350 D25 -3.14042 0.00007 0.01404 0.00353 0.01757 -3.12284 D26 3.13525 -0.00018 -0.00867 -0.00341 -0.01208 3.12317 D27 -0.00522 0.00025 0.00706 0.01198 0.01904 0.01382 D28 -0.86786 0.00029 0.00659 -0.00120 0.00539 -0.86247 D29 -3.12754 0.00057 0.00273 0.00357 0.00629 -3.12125 D30 1.07911 0.00066 0.00220 0.00272 0.00494 1.08406 D31 2.29103 -0.00015 0.01052 -0.01440 -0.00391 2.28712 D32 0.03134 0.00014 0.00666 -0.00963 -0.00300 0.02834 D33 -2.04519 0.00023 0.00613 -0.01049 -0.00435 -2.04954 D34 -3.09552 -0.00209 -0.02255 -0.03988 -0.06242 3.12525 D35 -0.07119 0.00222 0.05328 0.00493 0.05822 -0.01297 D36 0.02652 -0.00158 -0.02696 -0.02491 -0.05188 -0.02536 D37 3.05085 0.00272 0.04887 0.01990 0.06876 3.11961 D38 0.88647 -0.00024 -0.00351 0.00516 0.00165 0.88812 D39 -2.22473 -0.00053 -0.01478 0.00871 -0.00605 -2.23078 D40 3.13432 -0.00037 -0.00127 0.00287 0.00158 3.13590 D41 0.02313 -0.00067 -0.01254 0.00642 -0.00613 0.01700 D42 -1.06342 -0.00003 0.00252 -0.00019 0.00230 -1.06112 D43 2.10857 -0.00032 -0.00875 0.00336 -0.00540 2.10317 D44 0.95488 -0.00039 -0.00007 -0.00221 -0.00228 0.95261 D45 -1.05657 -0.00016 0.00867 -0.01117 -0.00252 -1.05909 D46 2.97300 -0.00033 0.00186 -0.00383 -0.00199 2.97102 D47 0.96155 -0.00010 0.01061 -0.01278 -0.00223 0.95932 D48 -1.16604 -0.00026 0.00352 -0.00646 -0.00294 -1.16898 D49 3.10569 -0.00004 0.01227 -0.01541 -0.00318 3.10251 D50 0.02742 0.00021 -0.01800 0.02275 0.00478 0.03221 D51 -1.91998 0.00037 -0.01408 0.01695 0.00287 -1.91710 Item Value Threshold Converged? Maximum Force 0.003854 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.078514 0.001800 NO RMS Displacement 0.013186 0.001200 NO Predicted change in Energy=-3.286288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844457 0.475115 0.319951 2 6 0 -1.952407 1.301847 -0.585608 3 6 0 -0.507579 0.845590 -0.382279 4 6 0 -0.358909 -0.626071 -0.509983 5 6 0 -1.674512 -1.317533 -0.779452 6 6 0 -2.706910 -0.853820 0.193871 7 1 0 -3.522267 0.981274 0.990235 8 1 0 -2.105818 2.396930 -0.508654 9 1 0 -1.581341 -2.415476 -0.856417 10 1 0 -3.265141 -1.595324 0.752631 11 8 0 -1.166627 -0.832946 -3.384947 12 8 0 -2.339339 1.005183 -1.940158 13 16 0 -2.245070 -0.620469 -2.429201 14 6 0 0.478566 1.705355 -0.126311 15 1 0 0.335884 2.773220 -0.056432 16 1 0 1.510089 1.400276 0.003563 17 6 0 0.793802 -1.289257 -0.412514 18 1 0 0.871626 -2.363311 -0.495145 19 1 0 1.748078 -0.811290 -0.239738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516337 0.000000 3 C 2.468072 1.528739 0.000000 4 C 2.842420 2.502363 1.484654 0.000000 5 C 2.406459 2.641203 2.489695 1.510478 0.000000 6 C 1.341970 2.413248 2.838486 2.461786 1.492726 7 H 1.079308 2.247334 3.315200 3.852408 3.439550 8 H 2.219357 1.108451 2.230917 3.491450 3.749212 9 H 3.366722 3.745600 3.465880 2.194613 1.104574 10 H 2.156595 3.450761 3.853600 3.313583 2.225881 11 O 4.272283 3.607089 3.502548 2.993429 2.698403 12 O 2.375754 1.439629 2.409939 2.937430 2.680344 13 S 3.019504 2.679512 3.059101 2.690917 1.879657 14 C 3.571431 2.506672 1.333115 2.506813 3.768313 15 H 3.941766 2.771506 2.129169 3.499089 4.615052 16 H 4.462969 3.513644 2.127800 2.804098 4.259258 17 C 4.109312 3.779610 2.500417 1.333439 2.495600 18 H 4.746611 4.627822 3.494566 2.128953 2.767183 19 H 4.802028 4.275344 2.802421 2.132307 3.501670 6 7 8 9 10 6 C 0.000000 7 H 2.160226 0.000000 8 H 3.379679 2.501415 0.000000 9 H 2.192893 4.326110 4.853377 0.000000 10 H 1.083356 2.600274 4.344302 2.469183 0.000000 11 O 3.896260 5.289863 4.425747 3.011619 4.701545 12 O 2.853959 3.160237 2.010149 3.667419 3.856274 13 S 2.673622 3.986146 3.579468 2.477143 3.480652 14 C 4.098677 4.216353 2.702499 4.664495 5.067776 15 H 4.740956 4.380857 2.511575 5.589123 5.718928 16 H 4.785420 5.145259 3.785560 4.985626 5.686611 17 C 3.579427 5.074591 4.690951 2.665844 4.233942 18 H 3.944519 5.718296 5.614735 2.479977 4.388575 19 H 4.476242 5.701111 5.021704 3.746830 5.170287 11 12 13 14 15 11 O 0.000000 12 O 2.615605 0.000000 13 S 1.456584 1.700233 0.000000 14 C 4.446160 3.423576 4.258046 0.000000 15 H 5.132347 3.719032 4.879394 1.079619 0.000000 16 H 4.861490 4.330387 4.909478 1.083504 1.807576 17 C 3.589827 4.173096 3.707972 3.024730 4.103682 18 H 3.853239 4.872896 4.061019 4.104215 5.182995 19 H 4.288159 4.785184 4.558004 2.820998 3.857021 16 17 18 19 16 H 0.000000 17 C 2.814210 0.000000 18 H 3.849796 1.080035 0.000000 19 H 2.237601 1.081178 1.800602 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 -0.180316 -1.894491 0.874837 2 6 0 -0.486785 -1.396817 -0.524332 3 6 0 -1.390572 -0.169190 -0.409685 4 6 0 -0.843499 0.847138 0.524116 5 6 0 0.456389 0.409052 1.156505 6 6 0 0.318578 -0.970308 1.710225 7 1 0 -0.368095 -2.929955 1.114542 8 1 0 -0.854082 -2.176982 -1.220822 9 1 0 0.864173 1.147653 1.869432 10 1 0 0.600959 -1.147547 2.741006 11 8 0 1.642603 1.471876 -1.021723 12 8 0 0.764627 -0.990440 -1.108589 13 16 0 1.642130 0.213154 -0.288745 14 6 0 -2.530343 -0.061039 -1.092635 15 1 0 -2.889659 -0.814903 -1.776855 16 1 0 -3.173474 0.809082 -1.035606 17 6 0 -1.408226 2.026095 0.787182 18 1 0 -0.995808 2.741830 1.482964 19 1 0 -2.327289 2.366218 0.330469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3673383 1.1111280 0.9610955 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 352.6208273927 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000185 0.000231 -0.001958 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322274429545E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9991 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 0.000745810 0.001067458 0.000770027 2 6 0.000454890 -0.001175931 0.002481792 3 6 -0.001197790 0.000243696 -0.001195638 4 6 -0.002465388 0.001196475 -0.000474703 5 6 -0.000314436 0.000310714 -0.001097918 6 6 0.000719637 -0.000991854 0.001105689 7 1 -0.000473940 0.000083402 -0.000394634 8 1 0.000467851 -0.000035063 -0.000060621 9 1 0.000200188 0.000066905 0.000877948 10 1 -0.000384830 0.000035786 -0.000530989 11 8 -0.000461378 0.000487101 0.001037769 12 8 -0.000566858 0.001139194 -0.001992017 13 16 0.001108564 -0.001016522 -0.000712667 14 6 0.000689439 -0.000878450 -0.001377910 15 1 0.000104905 0.000559834 0.000539160 16 1 -0.000559464 0.000567762 0.000598781 17 6 0.001957800 -0.001686924 0.001603362 18 1 0.000306484 -0.000096679 -0.000864452 19 1 -0.000331483 0.000123095 -0.000312978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002481792 RMS 0.000951833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002527827 RMS 0.000472221 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 DE= -2.39D-04 DEPred=-3.29D-04 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.2613D+00 3.9124D-01 Trust test= 7.27D-01 RLast= 1.30D-01 DXMaxT set to 7.50D-01 ITU= 1 -1 1 0 -1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00849 0.01129 0.01725 0.01738 0.01904 Eigenvalues --- 0.02144 0.02310 0.02617 0.03201 0.04057 Eigenvalues --- 0.04398 0.05399 0.05984 0.06241 0.07737 Eigenvalues --- 0.08545 0.09654 0.10644 0.12271 0.13737 Eigenvalues --- 0.14048 0.15754 0.15979 0.16001 0.16056 Eigenvalues --- 0.16112 0.16494 0.18372 0.21826 0.24877 Eigenvalues --- 0.25253 0.30998 0.31999 0.32466 0.32659 Eigenvalues --- 0.32772 0.34746 0.34966 0.34978 0.35020 Eigenvalues --- 0.38543 0.39913 0.41382 0.44325 0.46361 Eigenvalues --- 0.50827 0.57614 0.71842 0.76613 0.88211 Eigenvalues --- 0.91425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-4.85794371D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57713 0.20549 0.21738 Iteration 1 RMS(Cart)= 0.00661601 RMS(Int)= 0.00007550 Iteration 2 RMS(Cart)= 0.00004729 RMS(Int)= 0.00005753 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86546 -0.00014 -0.00159 0.00022 -0.00136 2.86410 R2 2.53596 0.00089 0.00108 0.00008 0.00118 2.53714 R3 2.03960 0.00009 0.00046 -0.00009 0.00036 2.03996 R4 2.88890 -0.00115 -0.00333 0.00091 -0.00242 2.88648 R5 2.09467 -0.00010 0.00038 -0.00011 0.00026 2.09493 R6 2.72050 0.00163 -0.00053 0.00255 0.00203 2.72253 R7 2.80559 0.00011 0.00055 -0.00107 -0.00054 2.80505 R8 2.51922 0.00029 -0.00035 0.00169 0.00134 2.52056 R9 2.85439 -0.00069 -0.00257 0.00064 -0.00195 2.85244 R10 2.51984 0.00253 0.00450 -0.00152 0.00297 2.52281 R11 2.82084 0.00019 -0.00103 0.00080 -0.00022 2.82063 R12 2.08734 -0.00011 -0.00046 0.00016 -0.00030 2.08704 R13 3.55204 -0.00021 0.00149 0.00051 0.00199 3.55403 R14 2.04725 -0.00010 0.00022 -0.00046 -0.00024 2.04700 R15 2.75255 -0.00109 -0.00074 -0.00064 -0.00138 2.75117 R16 3.21298 0.00047 0.00080 0.00293 0.00372 3.21670 R17 2.04018 0.00057 -0.00035 0.00217 0.00182 2.04200 R18 2.04753 -0.00062 0.00050 -0.00233 -0.00183 2.04569 R19 2.04097 0.00018 -0.00001 0.00008 0.00007 2.04104 R20 2.04313 -0.00029 -0.00044 -0.00062 -0.00106 2.04207 A1 2.00812 -0.00011 0.00039 0.00003 0.00044 2.00856 A2 2.07675 0.00000 -0.00019 -0.00023 -0.00042 2.07633 A3 2.19830 0.00011 -0.00030 0.00018 -0.00012 2.19818 A4 1.89004 0.00017 0.00173 0.00168 0.00338 1.89342 A5 1.99957 0.00004 -0.00146 0.00127 -0.00017 1.99941 A6 1.86653 0.00068 0.00634 -0.00211 0.00420 1.87073 A7 2.00030 -0.00019 -0.00147 -0.00075 -0.00223 1.99807 A8 1.89406 -0.00048 -0.00541 0.00082 -0.00454 1.88952 A9 1.80463 -0.00021 0.00043 -0.00121 -0.00078 1.80385 A10 1.95956 0.00023 0.00013 -0.00008 0.00009 1.95964 A11 2.13197 -0.00039 -0.00041 -0.00020 -0.00062 2.13136 A12 2.19165 0.00016 0.00024 0.00030 0.00054 2.19218 A13 1.96265 0.00002 0.00005 0.00034 0.00041 1.96306 A14 2.18129 0.00010 0.00108 -0.00115 -0.00006 2.18123 A15 2.13921 -0.00013 -0.00122 0.00083 -0.00038 2.13884 A16 1.92182 0.00002 0.00184 0.00021 0.00205 1.92387 A17 1.97577 -0.00006 -0.00105 -0.00133 -0.00238 1.97339 A18 1.82471 -0.00053 -0.00214 -0.00199 -0.00413 1.82059 A19 1.99605 -0.00025 0.00095 -0.00282 -0.00187 1.99419 A20 1.82053 0.00059 -0.00120 0.00222 0.00103 1.82157 A21 1.91035 0.00027 0.00128 0.00421 0.00548 1.91583 A22 2.02615 -0.00022 -0.00088 -0.00013 -0.00100 2.02515 A23 2.18527 0.00014 0.00040 0.00006 0.00044 2.18571 A24 2.07152 0.00008 0.00048 0.00027 0.00074 2.07226 A25 2.04066 -0.00090 -0.00351 -0.00127 -0.00470 2.03596 A26 1.87241 -0.00044 -0.00216 -0.00003 -0.00219 1.87021 A27 1.69004 0.00049 0.00213 -0.00015 0.00203 1.69207 A28 1.94901 -0.00025 -0.00374 -0.00030 -0.00403 1.94497 A29 2.15624 0.00004 0.00023 -0.00009 0.00014 2.15638 A30 2.14798 0.00049 0.00029 0.00312 0.00341 2.15139 A31 1.97857 -0.00051 -0.00044 -0.00283 -0.00327 1.97530 A32 2.15471 0.00042 0.00147 0.00035 0.00214 2.15685 A33 2.15893 -0.00047 -0.00375 0.00002 -0.00340 2.15553 A34 1.96954 0.00005 0.00114 -0.00036 0.00111 1.97065 D1 -0.93197 0.00011 0.00085 0.00252 0.00337 -0.92860 D2 3.09455 0.00019 0.00253 0.00109 0.00363 3.09818 D3 1.10610 0.00000 -0.00125 0.00322 0.00200 1.10811 D4 2.21503 0.00030 0.00697 0.00659 0.01356 2.22859 D5 -0.04164 0.00038 0.00866 0.00516 0.01382 -0.02782 D6 -2.03009 0.00019 0.00487 0.00729 0.01219 -2.01790 D7 0.03233 0.00000 0.00110 -0.00197 -0.00086 0.03147 D8 -3.13362 0.00021 0.00272 0.00802 0.01075 -3.12288 D9 -3.11510 -0.00021 -0.00551 -0.00637 -0.01187 -3.12697 D10 0.00213 0.00000 -0.00389 0.00362 -0.00026 0.00187 D11 0.89568 -0.00004 -0.00199 -0.00205 -0.00405 0.89163 D12 -2.25024 0.00018 -0.00514 0.00315 -0.00199 -2.25223 D13 -3.13124 0.00001 -0.00367 0.00052 -0.00315 -3.13439 D14 0.00602 0.00024 -0.00682 0.00572 -0.00110 0.00492 D15 -1.12455 -0.00068 -0.00748 -0.00089 -0.00839 -1.13294 D16 2.01271 -0.00046 -0.01063 0.00431 -0.00634 2.00637 D17 -1.01660 -0.00007 0.00861 -0.00648 0.00214 -1.01446 D18 1.01882 0.00024 0.01116 -0.00522 0.00599 1.02481 D19 -3.13349 -0.00033 0.00707 -0.00635 0.00076 -3.13273 D20 -0.02187 0.00017 0.00103 0.00145 0.00248 -0.01939 D21 3.11150 0.00015 -0.00476 0.00429 -0.00046 3.11104 D22 3.12423 -0.00006 0.00431 -0.00396 0.00034 3.12457 D23 -0.02558 -0.00009 -0.00148 -0.00112 -0.00260 -0.02818 D24 -0.01350 0.00027 0.00501 0.00437 0.00938 -0.00412 D25 -3.12284 -0.00066 -0.00148 -0.00389 -0.00537 -3.12822 D26 3.12317 0.00053 0.00143 0.01028 0.01172 3.13489 D27 0.01382 -0.00040 -0.00506 0.00202 -0.00304 0.01079 D28 -0.86247 -0.00014 0.00051 -0.00051 -0.00001 -0.86247 D29 -3.12125 0.00024 -0.00151 0.00426 0.00275 -3.11850 D30 1.08406 0.00028 -0.00116 0.00114 -0.00001 1.08405 D31 2.28712 -0.00011 0.00611 -0.00326 0.00285 2.28997 D32 0.02834 0.00026 0.00409 0.00151 0.00561 0.03394 D33 -2.04954 0.00031 0.00444 -0.00161 0.00285 -2.04670 D34 3.12525 0.00077 0.01684 0.01153 0.02837 -3.12957 D35 -0.01297 -0.00022 -0.00203 0.00650 0.00446 -0.00851 D36 -0.02536 0.00074 0.01051 0.01464 0.02515 -0.00021 D37 3.11961 -0.00025 -0.00836 0.00961 0.00124 3.12085 D38 0.88812 -0.00012 -0.00219 0.00069 -0.00150 0.88662 D39 -2.23078 -0.00032 -0.00370 -0.00861 -0.01231 -2.24309 D40 3.13590 -0.00040 -0.00120 -0.00331 -0.00453 3.13137 D41 0.01700 -0.00059 -0.00272 -0.01262 -0.01534 0.00166 D42 -1.06112 0.00018 0.00009 0.00178 0.00185 -1.05927 D43 2.10317 -0.00002 -0.00143 -0.00753 -0.00896 2.09421 D44 0.95261 -0.00043 0.00093 -0.00522 -0.00429 0.94831 D45 -1.05909 -0.00023 0.00474 -0.00484 -0.00012 -1.05921 D46 2.97102 -0.00037 0.00163 -0.00489 -0.00327 2.96774 D47 0.95932 -0.00017 0.00544 -0.00450 0.00090 0.96022 D48 -1.16898 -0.00019 0.00273 -0.00470 -0.00196 -1.17094 D49 3.10251 0.00001 0.00654 -0.00431 0.00222 3.10472 D50 0.03221 0.00005 -0.00965 0.00688 -0.00276 0.02944 D51 -1.91710 0.00038 -0.00718 0.00706 -0.00013 -1.91723 Item Value Threshold Converged? Maximum Force 0.002528 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.042483 0.001800 NO RMS Displacement 0.006613 0.001200 NO Predicted change in Energy=-7.365299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845578 0.475783 0.321503 2 6 0 -1.952027 1.300442 -0.583261 3 6 0 -0.507916 0.844413 -0.383971 4 6 0 -0.360354 -0.627395 -0.507899 5 6 0 -1.675510 -1.318807 -0.773870 6 6 0 -2.708725 -0.854091 0.197929 7 1 0 -3.531083 0.983532 0.983012 8 1 0 -2.102729 2.395977 -0.505365 9 1 0 -1.580551 -2.416847 -0.844755 10 1 0 -3.274817 -1.594520 0.749914 11 8 0 -1.158305 -0.832814 -3.375434 12 8 0 -2.334615 1.007660 -1.941026 13 16 0 -2.241650 -0.621300 -2.426152 14 6 0 0.479181 1.705266 -0.131658 15 1 0 0.334878 2.773357 -0.054113 16 1 0 1.510474 1.403963 0.000737 17 6 0 0.793888 -1.291459 -0.413003 18 1 0 0.876781 -2.363248 -0.517625 19 1 0 1.746325 -0.810620 -0.241550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515617 0.000000 3 C 2.469463 1.527461 0.000000 4 C 2.842754 2.501132 1.484369 0.000000 5 C 2.406129 2.640693 2.488939 1.509446 0.000000 6 C 1.342596 2.413476 2.840262 2.462607 1.492611 7 H 1.079500 2.246567 3.320774 3.856349 3.439557 8 H 2.218711 1.108591 2.228343 3.489506 3.748896 9 H 3.365675 3.744946 3.463913 2.191916 1.104416 10 H 2.157298 3.450788 3.858735 3.318361 2.226144 11 O 4.269270 3.602362 3.490695 2.983569 2.696633 12 O 2.379709 1.440701 2.405805 2.936829 2.684980 13 S 3.019591 2.678287 3.053630 2.686822 1.880709 14 C 3.573655 2.505713 1.333825 2.507525 3.768308 15 H 3.941476 2.771174 2.130711 3.500625 4.615789 16 H 4.465378 3.512931 2.129553 2.808046 4.261923 17 C 4.111978 3.779813 2.501497 1.335013 2.495777 18 H 4.756070 4.629157 3.496333 2.131616 2.769605 19 H 4.801816 4.272137 2.800182 2.131340 3.500082 6 7 8 9 10 6 C 0.000000 7 H 2.160900 0.000000 8 H 3.380058 2.500093 0.000000 9 H 2.191386 4.325262 4.852951 0.000000 10 H 1.083228 2.601222 4.344373 2.467738 0.000000 11 O 3.895276 5.284434 4.422027 3.015259 4.698757 12 O 2.860280 3.159449 2.010551 3.673918 3.859595 13 S 2.675472 3.982527 3.579480 2.482309 3.478791 14 C 4.101425 4.224406 2.698703 4.662920 5.075259 15 H 4.741879 4.384604 2.507582 5.588578 5.723172 16 H 4.789503 5.153535 3.780935 4.986771 5.696594 17 C 3.582294 5.082304 4.690000 2.662869 4.242474 18 H 3.955431 5.734293 5.614967 2.479591 4.408329 19 H 4.476886 5.706975 5.016679 3.743251 5.177776 11 12 13 14 15 11 O 0.000000 12 O 2.613154 0.000000 13 S 1.455854 1.702204 0.000000 14 C 4.432302 3.417296 4.252121 0.000000 15 H 5.124962 3.715416 4.877372 1.080580 0.000000 16 H 4.850164 4.325761 4.906111 1.082533 1.805623 17 C 3.577348 4.172329 3.703563 3.026311 4.106363 18 H 3.827647 4.868486 4.049874 4.106077 5.185867 19 H 4.273009 4.780003 4.551074 2.819116 3.856449 16 17 18 19 16 H 0.000000 17 C 2.819570 0.000000 18 H 3.855146 1.080070 0.000000 19 H 2.240247 1.080619 1.800828 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 -0.172077 -1.898940 0.871409 2 6 0 -0.485393 -1.397027 -0.523945 3 6 0 -1.388127 -0.170520 -0.406102 4 6 0 -0.841258 0.842829 0.530600 5 6 0 0.459222 0.404959 1.159447 6 6 0 0.327289 -0.976388 1.709321 7 1 0 -0.346804 -2.938372 1.104585 8 1 0 -0.856305 -2.175166 -1.221009 9 1 0 0.863111 1.141932 1.876022 10 1 0 0.622976 -1.158870 2.735309 11 8 0 1.626096 1.478905 -1.021579 12 8 0 0.760813 -0.984950 -1.117901 13 16 0 1.638571 0.218194 -0.293593 14 6 0 -2.529287 -0.061770 -1.088024 15 1 0 -2.893670 -0.819142 -1.767189 16 1 0 -3.176828 0.803646 -1.027828 17 6 0 -1.406297 2.022729 0.796736 18 1 0 -0.982590 2.748504 1.475170 19 1 0 -2.326733 2.359489 0.341623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3646558 1.1138126 0.9631761 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 352.6702747080 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001412 -0.001801 -0.001170 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323144576384E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9991 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 0.000193870 0.000251026 0.000119427 2 6 0.000498756 -0.000338186 0.001688649 3 6 0.000215853 0.000562291 0.000061392 4 6 -0.000256651 0.000251734 -0.000169083 5 6 -0.000520012 0.000278999 -0.000986089 6 6 0.000316720 -0.000013152 0.000481572 7 1 -0.000148099 0.000009821 -0.000171150 8 1 0.000263789 0.000001888 -0.000037263 9 1 -0.000010666 -0.000011336 0.000454796 10 1 -0.000113825 0.000047636 -0.000242624 11 8 -0.000023885 0.000255756 0.000327880 12 8 -0.000934051 0.000132155 -0.001135304 13 16 0.000628435 -0.000632035 -0.000112365 14 6 -0.000349283 -0.000815159 -0.000508312 15 1 0.000060060 0.000139690 -0.000004998 16 1 -0.000240968 0.000203498 0.000265250 17 6 0.000444908 -0.000409397 -0.000115044 18 1 0.000001228 0.000002151 0.000080072 19 1 -0.000026180 0.000082621 0.000003192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688649 RMS 0.000433272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001207050 RMS 0.000198335 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 17 DE= -8.70D-05 DEPred=-7.37D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 1.2613D+00 1.7963D-01 Trust test= 1.18D+00 RLast= 5.99D-02 DXMaxT set to 7.50D-01 ITU= 1 1 -1 1 0 -1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01038 0.01226 0.01725 0.01745 0.01825 Eigenvalues --- 0.01958 0.02218 0.02507 0.03047 0.04109 Eigenvalues --- 0.04527 0.05329 0.05617 0.06017 0.07702 Eigenvalues --- 0.08482 0.09390 0.10578 0.12153 0.13469 Eigenvalues --- 0.14056 0.15556 0.15977 0.16004 0.16043 Eigenvalues --- 0.16116 0.16501 0.18377 0.21864 0.24826 Eigenvalues --- 0.25257 0.30625 0.32046 0.32465 0.32605 Eigenvalues --- 0.32775 0.34751 0.34946 0.34974 0.35018 Eigenvalues --- 0.38551 0.39977 0.41399 0.44426 0.46382 Eigenvalues --- 0.50752 0.57485 0.72184 0.79891 0.86316 Eigenvalues --- 0.89979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-1.02285749D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32705 -0.25224 -0.04860 -0.02621 Iteration 1 RMS(Cart)= 0.00541723 RMS(Int)= 0.00002909 Iteration 2 RMS(Cart)= 0.00002569 RMS(Int)= 0.00001630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86410 -0.00021 -0.00025 -0.00021 -0.00047 2.86363 R2 2.53714 0.00006 0.00025 -0.00010 0.00015 2.53729 R3 2.03996 -0.00001 0.00006 -0.00010 -0.00004 2.03992 R4 2.88648 -0.00034 -0.00031 -0.00036 -0.00067 2.88581 R5 2.09493 -0.00004 0.00005 -0.00029 -0.00024 2.09469 R6 2.72253 0.00121 0.00075 0.00185 0.00260 2.72513 R7 2.80505 -0.00002 -0.00028 -0.00029 -0.00057 2.80448 R8 2.52056 -0.00074 0.00059 -0.00086 -0.00028 2.52029 R9 2.85244 0.00005 -0.00027 0.00044 0.00017 2.85261 R10 2.52281 0.00052 0.00023 0.00113 0.00136 2.52417 R11 2.82063 0.00008 0.00007 0.00058 0.00065 2.82128 R12 2.08704 -0.00002 -0.00004 0.00006 0.00002 2.08706 R13 3.55403 -0.00033 0.00046 -0.00148 -0.00102 3.55301 R14 2.04700 -0.00010 -0.00012 -0.00039 -0.00051 2.04649 R15 2.75117 -0.00027 -0.00034 -0.00045 -0.00079 2.75038 R16 3.21670 0.00015 0.00120 0.00110 0.00230 3.21900 R17 2.04200 0.00013 0.00067 0.00084 0.00151 2.04352 R18 2.04569 -0.00025 -0.00069 -0.00114 -0.00183 2.04386 R19 2.04104 -0.00001 0.00000 0.00005 0.00005 2.04109 R20 2.04207 0.00001 -0.00026 -0.00014 -0.00040 2.04167 A1 2.00856 -0.00005 0.00012 -0.00087 -0.00076 2.00779 A2 2.07633 0.00001 -0.00011 0.00028 0.00015 2.07648 A3 2.19818 0.00004 -0.00003 0.00051 0.00047 2.19865 A4 1.89342 0.00015 0.00097 0.00124 0.00222 1.89564 A5 1.99941 0.00003 0.00016 0.00133 0.00148 2.00089 A6 1.87073 0.00006 0.00038 -0.00135 -0.00097 1.86976 A7 1.99807 -0.00014 -0.00054 -0.00125 -0.00179 1.99628 A8 1.88952 -0.00009 -0.00081 0.00034 -0.00048 1.88904 A9 1.80385 -0.00002 -0.00024 -0.00050 -0.00074 1.80311 A10 1.95964 0.00005 0.00001 0.00009 0.00009 1.95973 A11 2.13136 -0.00012 -0.00011 -0.00060 -0.00071 2.13065 A12 2.19218 0.00007 0.00011 0.00051 0.00062 2.19281 A13 1.96306 -0.00004 0.00017 -0.00039 -0.00023 1.96283 A14 2.18123 0.00003 -0.00022 0.00005 -0.00017 2.18107 A15 2.13884 0.00002 0.00006 0.00033 0.00039 2.13923 A16 1.92387 -0.00006 0.00046 0.00013 0.00060 1.92447 A17 1.97339 -0.00004 -0.00064 -0.00110 -0.00174 1.97165 A18 1.82059 -0.00006 -0.00111 -0.00257 -0.00369 1.81690 A19 1.99419 -0.00009 -0.00076 -0.00239 -0.00317 1.99102 A20 1.82157 0.00024 0.00047 0.00337 0.00384 1.82541 A21 1.91583 0.00004 0.00167 0.00301 0.00469 1.92052 A22 2.02515 0.00000 -0.00019 0.00039 0.00019 2.02534 A23 2.18571 0.00002 0.00007 0.00001 0.00005 2.18576 A24 2.07226 -0.00002 0.00019 -0.00034 -0.00018 2.07208 A25 2.03596 -0.00040 -0.00099 -0.00015 -0.00117 2.03478 A26 1.87021 -0.00010 -0.00038 -0.00108 -0.00146 1.86875 A27 1.69207 0.00018 0.00032 -0.00067 -0.00037 1.69169 A28 1.94497 -0.00009 -0.00085 0.00005 -0.00080 1.94417 A29 2.15638 -0.00001 0.00006 -0.00017 -0.00012 2.15626 A30 2.15139 0.00018 0.00104 0.00180 0.00283 2.15421 A31 1.97530 -0.00017 -0.00103 -0.00158 -0.00263 1.97267 A32 2.15685 0.00008 0.00053 0.00032 0.00077 2.15762 A33 2.15553 -0.00013 -0.00059 -0.00047 -0.00114 2.15439 A34 1.97065 0.00005 0.00027 0.00019 0.00038 1.97103 D1 -0.92860 0.00004 0.00120 -0.00074 0.00046 -0.92813 D2 3.09818 0.00007 0.00097 -0.00117 -0.00021 3.09797 D3 1.10811 0.00005 0.00094 -0.00042 0.00052 1.10863 D4 2.22859 0.00007 0.00372 0.00426 0.00797 2.23656 D5 -0.02782 0.00011 0.00348 0.00382 0.00730 -0.02052 D6 -2.01790 0.00008 0.00346 0.00458 0.00803 -2.00987 D7 0.03147 -0.00007 -0.00062 0.00182 0.00121 0.03268 D8 -3.12288 0.00001 0.00318 0.00683 0.01002 -3.11286 D9 -3.12697 -0.00011 -0.00333 -0.00358 -0.00692 -3.13389 D10 0.00187 -0.00003 0.00047 0.00143 0.00189 0.00376 D11 0.89163 -0.00003 -0.00112 -0.00166 -0.00278 0.88886 D12 -2.25223 0.00003 -0.00003 0.00063 0.00059 -2.25164 D13 -3.13439 0.00003 -0.00050 0.00020 -0.00029 -3.13469 D14 0.00492 0.00009 0.00059 0.00250 0.00308 0.00800 D15 -1.13294 -0.00014 -0.00165 -0.00091 -0.00255 -1.13549 D16 2.00637 -0.00007 -0.00057 0.00138 0.00082 2.00719 D17 -1.01446 -0.00020 -0.00046 -0.00844 -0.00890 -1.02337 D18 1.02481 -0.00003 0.00046 -0.00752 -0.00707 1.01774 D19 -3.13273 -0.00024 -0.00070 -0.00907 -0.00977 3.14069 D20 -0.01939 0.00011 0.00059 0.00298 0.00357 -0.01582 D21 3.11104 0.00014 0.00056 0.00255 0.00310 3.11415 D22 3.12457 0.00004 -0.00054 0.00059 0.00006 3.12463 D23 -0.02818 0.00007 -0.00057 0.00016 -0.00041 -0.02859 D24 -0.00412 -0.00006 0.00214 -0.01215 -0.01001 -0.01412 D25 -3.12822 -0.00028 -0.00116 -0.01568 -0.01684 3.13813 D26 3.13489 0.00001 0.00337 -0.00954 -0.00617 3.12872 D27 0.01079 -0.00020 0.00007 -0.01308 -0.01301 -0.00222 D28 -0.86247 -0.00001 0.00006 -0.00141 -0.00135 -0.86382 D29 -3.11850 0.00019 0.00123 0.00265 0.00389 -3.11461 D30 1.08405 0.00021 0.00026 0.00122 0.00147 1.08552 D31 2.28997 -0.00004 0.00010 -0.00099 -0.00089 2.28907 D32 0.03394 0.00016 0.00127 0.00307 0.00434 0.03828 D33 -2.04670 0.00018 0.00029 0.00164 0.00192 -2.04477 D34 -3.12957 -0.00008 0.00576 -0.01469 -0.00893 -3.13850 D35 -0.00851 -0.00002 0.00309 -0.01169 -0.00860 -0.01711 D36 -0.00021 -0.00005 0.00572 -0.01516 -0.00944 -0.00965 D37 3.12085 0.00001 0.00305 -0.01216 -0.00911 3.11174 D38 0.88662 -0.00001 -0.00019 -0.00116 -0.00135 0.88527 D39 -2.24309 -0.00009 -0.00372 -0.00583 -0.00955 -2.25264 D40 3.13137 -0.00020 -0.00130 -0.00456 -0.00584 3.12552 D41 0.00166 -0.00027 -0.00484 -0.00922 -0.01405 -0.01240 D42 -1.05927 -0.00004 0.00065 0.00006 0.00072 -1.05855 D43 2.09421 -0.00011 -0.00289 -0.00460 -0.00749 2.08672 D44 0.94831 -0.00024 -0.00157 -0.00787 -0.00945 0.93887 D45 -1.05921 -0.00018 -0.00067 -0.00736 -0.00802 -1.06723 D46 2.96774 -0.00023 -0.00131 -0.00741 -0.00873 2.95901 D47 0.96022 -0.00017 -0.00041 -0.00690 -0.00731 0.95291 D48 -1.17094 -0.00017 -0.00104 -0.00664 -0.00767 -1.17861 D49 3.10472 -0.00012 -0.00014 -0.00613 -0.00625 3.09847 D50 0.02944 0.00018 0.00037 0.00998 0.01035 0.03979 D51 -1.91723 0.00022 0.00089 0.01148 0.01238 -1.90485 Item Value Threshold Converged? Maximum Force 0.001207 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.022969 0.001800 NO RMS Displacement 0.005419 0.001200 NO Predicted change in Energy=-2.425266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845053 0.475245 0.325451 2 6 0 -1.952349 1.299486 -0.580115 3 6 0 -0.507812 0.843427 -0.386795 4 6 0 -0.361078 -0.628258 -0.509575 5 6 0 -1.677040 -1.319027 -0.773741 6 6 0 -2.709361 -0.854624 0.199685 7 1 0 -3.533690 0.982929 0.983715 8 1 0 -2.100511 2.395238 -0.502234 9 1 0 -1.581632 -2.417351 -0.839607 10 1 0 -3.280888 -1.595331 0.745124 11 8 0 -1.146150 -0.824646 -3.368688 12 8 0 -2.339698 1.007786 -1.938222 13 16 0 -2.237119 -0.620736 -2.427143 14 6 0 0.479280 1.704576 -0.136253 15 1 0 0.335596 2.774000 -0.065027 16 1 0 1.508720 1.405551 0.007327 17 6 0 0.793742 -1.292894 -0.415602 18 1 0 0.875919 -2.365597 -0.511317 19 1 0 1.746792 -0.810481 -0.253570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515369 0.000000 3 C 2.470941 1.527105 0.000000 4 C 2.843435 2.500663 1.484069 0.000000 5 C 2.406635 2.640056 2.488579 1.509537 0.000000 6 C 1.342677 2.412747 2.841505 2.463478 1.492955 7 H 1.079478 2.246422 3.324709 3.858925 3.440174 8 H 2.219409 1.108462 2.226686 3.488152 3.748174 9 H 3.364626 3.744282 3.462773 2.190782 1.104426 10 H 2.157166 3.449818 3.862477 3.321866 2.226122 11 O 4.268800 3.596948 3.475864 2.971437 2.694441 12 O 2.379748 1.442076 2.406189 2.938131 2.684994 13 S 3.024489 2.679526 3.049146 2.682658 1.880169 14 C 3.574299 2.504781 1.333679 2.507525 3.768060 15 H 3.943764 2.770235 2.131194 3.501191 4.615826 16 H 4.463408 3.512170 2.130192 2.810643 4.264090 17 C 4.112944 3.780015 2.501747 1.335732 2.496740 18 H 4.755650 4.629975 3.496864 2.132724 2.771602 19 H 4.803478 4.271093 2.799357 2.131164 3.500260 6 7 8 9 10 6 C 0.000000 7 H 2.161209 0.000000 8 H 3.380087 2.501331 0.000000 9 H 2.189524 4.323996 4.852223 0.000000 10 H 1.082956 2.601588 4.344403 2.464662 0.000000 11 O 3.895871 5.283094 4.415316 3.020365 4.698352 12 O 2.859348 3.156573 2.011043 3.676029 3.855180 13 S 2.679167 3.985823 3.580508 2.485510 3.478874 14 C 4.102412 4.228360 2.695603 4.661796 5.079870 15 H 4.744338 4.390805 2.503843 5.588011 5.729429 16 H 4.789321 5.153429 3.776993 4.988201 5.699999 17 C 3.583628 5.085678 4.688978 2.662064 4.247512 18 H 3.955097 5.735189 5.614692 2.479921 4.410329 19 H 4.479362 5.712327 5.014001 3.742175 5.185648 11 12 13 14 15 11 O 0.000000 12 O 2.613158 0.000000 13 S 1.455439 1.703423 0.000000 14 C 4.414479 3.417491 4.246654 0.000000 15 H 5.104900 3.712893 4.870595 1.081382 0.000000 16 H 4.839380 4.330554 4.905487 1.081563 1.803914 17 C 3.564149 4.174919 3.699218 3.026837 4.107605 18 H 3.824640 4.874010 4.050424 4.106617 5.187156 19 H 4.251268 4.779493 4.542243 2.818841 3.856881 16 17 18 19 16 H 0.000000 17 C 2.823414 0.000000 18 H 3.858885 1.080096 0.000000 19 H 2.244003 1.080407 1.800899 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 -0.166062 -1.904562 0.866471 2 6 0 -0.481638 -1.397680 -0.526306 3 6 0 -1.384719 -0.172116 -0.405949 4 6 0 -0.840273 0.837864 0.535317 5 6 0 0.461600 0.399977 1.161482 6 6 0 0.333486 -0.983991 1.706580 7 1 0 -0.332809 -2.946537 1.093973 8 1 0 -0.852598 -2.172316 -1.227032 9 1 0 0.860509 1.133728 1.884143 10 1 0 0.639051 -1.171162 2.728535 11 8 0 1.605519 1.489692 -1.021172 12 8 0 0.765351 -0.982747 -1.119966 13 16 0 1.636106 0.227818 -0.296576 14 6 0 -2.526087 -0.063719 -1.087293 15 1 0 -2.885637 -0.817246 -1.774539 16 1 0 -3.183344 0.792293 -1.016344 17 6 0 -1.408478 2.015791 0.806996 18 1 0 -0.991276 2.736616 1.494719 19 1 0 -2.325526 2.354587 0.347082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3619023 1.1166716 0.9649013 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 352.7209213028 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001888 -0.000928 -0.001892 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323393791622E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9991 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 0.000112008 0.000157315 -0.000316884 2 6 0.000485111 -0.000152021 0.000705365 3 6 0.000202392 0.000448253 0.000230073 4 6 0.000605543 -0.000321025 0.000147913 5 6 -0.000290095 0.000169323 -0.000119515 6 6 0.000082688 0.000222235 -0.000220263 7 1 0.000016174 -0.000001341 -0.000008420 8 1 0.000070878 0.000036598 0.000035067 9 1 -0.000091935 -0.000022941 0.000074240 10 1 0.000049955 -0.000032580 0.000048106 11 8 0.000212194 0.000147589 -0.000105568 12 8 -0.000760399 -0.000405835 -0.000636985 13 16 0.000127586 -0.000071665 0.000395944 14 6 -0.000589524 -0.000121068 -0.000000850 15 1 -0.000021215 -0.000187869 0.000028679 16 1 0.000185382 -0.000076580 -0.000169575 17 6 -0.000417047 0.000019255 -0.000145237 18 1 -0.000041834 0.000114415 -0.000135698 19 1 0.000062139 0.000077941 0.000193607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760399 RMS 0.000267834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686754 RMS 0.000140916 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 17 18 DE= -2.49D-05 DEPred=-2.43D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 1.2613D+00 1.5622D-01 Trust test= 1.03D+00 RLast= 5.21D-02 DXMaxT set to 7.50D-01 ITU= 1 1 1 -1 1 0 -1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00889 0.01296 0.01590 0.01744 0.01756 Eigenvalues --- 0.01971 0.02223 0.02449 0.02949 0.04111 Eigenvalues --- 0.04404 0.05253 0.05578 0.06058 0.07695 Eigenvalues --- 0.08504 0.09346 0.10546 0.12204 0.13746 Eigenvalues --- 0.14123 0.15643 0.15976 0.16007 0.16045 Eigenvalues --- 0.16118 0.16615 0.18365 0.21864 0.24902 Eigenvalues --- 0.25259 0.30972 0.32369 0.32499 0.32696 Eigenvalues --- 0.32847 0.34756 0.34963 0.34976 0.35019 Eigenvalues --- 0.38522 0.40584 0.41418 0.44434 0.46720 Eigenvalues --- 0.50926 0.57323 0.72832 0.77341 0.85035 Eigenvalues --- 0.89735 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.91257510D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90239 0.48085 -0.17748 -0.09739 -0.10838 Iteration 1 RMS(Cart)= 0.00384467 RMS(Int)= 0.00003396 Iteration 2 RMS(Cart)= 0.00001531 RMS(Int)= 0.00003112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86363 -0.00041 0.00032 -0.00096 -0.00065 2.86298 R2 2.53729 -0.00010 -0.00010 0.00000 -0.00010 2.53719 R3 2.03992 -0.00002 -0.00008 -0.00010 -0.00019 2.03973 R4 2.88581 -0.00014 0.00079 -0.00086 -0.00008 2.88573 R5 2.09469 0.00003 -0.00007 -0.00012 -0.00018 2.09451 R6 2.72513 0.00069 0.00078 0.00066 0.00144 2.72657 R7 2.80448 0.00004 -0.00042 0.00037 -0.00004 2.80444 R8 2.52029 -0.00059 0.00069 -0.00131 -0.00062 2.51967 R9 2.85261 0.00009 0.00050 0.00012 0.00063 2.85324 R10 2.52417 -0.00045 -0.00119 0.00044 -0.00076 2.52341 R11 2.82128 -0.00018 0.00036 -0.00008 0.00029 2.82156 R12 2.08706 0.00001 0.00011 0.00007 0.00018 2.08724 R13 3.55301 -0.00026 0.00012 -0.00224 -0.00211 3.55089 R14 2.04649 0.00002 -0.00015 0.00001 -0.00014 2.04635 R15 2.75038 0.00021 -0.00009 0.00009 0.00001 2.75039 R16 3.21900 -0.00024 0.00079 -0.00142 -0.00063 3.21838 R17 2.04352 -0.00018 0.00071 -0.00043 0.00029 2.04380 R18 2.04386 0.00018 -0.00076 0.00051 -0.00025 2.04360 R19 2.04109 -0.00010 0.00003 -0.00018 -0.00015 2.04093 R20 2.04167 0.00012 -0.00015 0.00026 0.00011 2.04178 A1 2.00779 0.00002 0.00004 -0.00092 -0.00089 2.00691 A2 2.07648 -0.00002 -0.00009 0.00020 0.00011 2.07659 A3 2.19865 0.00000 0.00006 0.00069 0.00075 2.19939 A4 1.89564 0.00006 0.00020 -0.00046 -0.00024 1.89540 A5 2.00089 -0.00001 0.00051 0.00061 0.00111 2.00200 A6 1.86976 -0.00018 -0.00141 -0.00146 -0.00287 1.86690 A7 1.99628 -0.00005 0.00005 -0.00065 -0.00060 1.99568 A8 1.88904 0.00013 0.00100 0.00218 0.00315 1.89219 A9 1.80311 0.00005 -0.00045 -0.00012 -0.00056 1.80255 A10 1.95973 0.00001 -0.00004 0.00024 0.00018 1.95991 A11 2.13065 0.00002 0.00003 -0.00039 -0.00036 2.13029 A12 2.19281 -0.00003 0.00003 0.00015 0.00018 2.19298 A13 1.96283 -0.00008 0.00014 -0.00084 -0.00070 1.96212 A14 2.18107 0.00008 -0.00053 0.00081 0.00028 2.18135 A15 2.13923 0.00000 0.00042 0.00001 0.00043 2.13966 A16 1.92447 -0.00004 -0.00019 -0.00068 -0.00086 1.92361 A17 1.97165 -0.00003 -0.00022 -0.00040 -0.00062 1.97103 A18 1.81690 0.00012 -0.00015 -0.00109 -0.00125 1.81565 A19 1.99102 0.00004 -0.00088 -0.00093 -0.00183 1.98919 A20 1.82541 -0.00005 0.00062 0.00244 0.00305 1.82846 A21 1.92052 -0.00004 0.00100 0.00091 0.00192 1.92244 A22 2.02534 0.00005 0.00003 0.00047 0.00048 2.02582 A23 2.18576 0.00000 -0.00003 0.00023 0.00018 2.18594 A24 2.07208 -0.00005 0.00006 -0.00070 -0.00066 2.07142 A25 2.03478 -0.00017 0.00004 0.00025 0.00021 2.03499 A26 1.86875 0.00008 0.00036 -0.00100 -0.00063 1.86812 A27 1.69169 0.00013 -0.00023 -0.00025 -0.00054 1.69115 A28 1.94417 -0.00010 0.00040 0.00017 0.00057 1.94474 A29 2.15626 -0.00002 -0.00006 -0.00016 -0.00024 2.15602 A30 2.15421 -0.00004 0.00090 0.00014 0.00103 2.15524 A31 1.97267 0.00006 -0.00077 -0.00001 -0.00080 1.97187 A32 2.15762 -0.00004 0.00001 0.00006 -0.00009 2.15753 A33 2.15439 -0.00002 0.00066 -0.00063 -0.00013 2.15425 A34 1.97103 0.00007 -0.00019 0.00060 0.00024 1.97127 D1 -0.92813 -0.00002 0.00078 -0.00266 -0.00188 -0.93001 D2 3.09797 0.00001 0.00013 -0.00186 -0.00175 3.09622 D3 1.10863 0.00008 0.00131 -0.00111 0.00017 1.10880 D4 2.23656 -0.00005 0.00092 -0.00126 -0.00034 2.23622 D5 -0.02052 -0.00002 0.00026 -0.00047 -0.00021 -0.02073 D6 -2.00987 0.00004 0.00144 0.00028 0.00171 -2.00816 D7 0.03268 -0.00003 -0.00095 0.00256 0.00160 0.03428 D8 -3.11286 -0.00007 0.00178 0.00101 0.00280 -3.11006 D9 -3.13389 0.00001 -0.00110 0.00104 -0.00007 -3.13396 D10 0.00376 -0.00003 0.00163 -0.00050 0.00113 0.00489 D11 0.88886 0.00000 -0.00028 0.00049 0.00022 0.88907 D12 -2.25164 -0.00004 0.00174 -0.00059 0.00114 -2.25050 D13 -3.13469 -0.00001 0.00063 0.00040 0.00103 -3.13365 D14 0.00800 -0.00005 0.00266 -0.00069 0.00196 0.00996 D15 -1.13549 0.00011 0.00072 0.00130 0.00204 -1.13345 D16 2.00719 0.00007 0.00274 0.00021 0.00297 2.01016 D17 -1.02337 -0.00019 -0.00258 -0.00792 -0.01050 -1.03387 D18 1.01774 -0.00015 -0.00254 -0.00811 -0.01068 1.00706 D19 3.14069 -0.00012 -0.00226 -0.00788 -0.01015 3.13053 D20 -0.01582 0.00003 0.00011 0.00171 0.00182 -0.01400 D21 3.11415 0.00002 0.00187 0.00001 0.00187 3.11601 D22 3.12463 0.00007 -0.00200 0.00284 0.00085 3.12548 D23 -0.02859 0.00006 -0.00024 0.00114 0.00090 -0.02769 D24 -0.01412 0.00006 0.00214 0.00106 0.00320 -0.01092 D25 3.13813 0.00019 0.00023 0.00444 0.00467 -3.14039 D26 3.12872 0.00002 0.00444 -0.00018 0.00426 3.13298 D27 -0.00222 0.00014 0.00253 0.00320 0.00573 0.00351 D28 -0.86382 0.00005 -0.00015 -0.00149 -0.00164 -0.86547 D29 -3.11461 0.00005 0.00139 0.00068 0.00207 -3.11254 D30 1.08552 0.00003 0.00041 0.00048 0.00086 1.08638 D31 2.28907 0.00005 -0.00185 0.00016 -0.00169 2.28738 D32 0.03828 0.00006 -0.00030 0.00233 0.00203 0.04031 D33 -2.04477 0.00004 -0.00129 0.00212 0.00082 -2.04396 D34 -3.13850 0.00012 0.00366 0.00401 0.00768 -3.13082 D35 -0.01711 0.00015 0.00327 0.00557 0.00884 -0.00826 D36 -0.00965 0.00012 0.00558 0.00214 0.00772 -0.00193 D37 3.11174 0.00015 0.00519 0.00371 0.00889 3.12063 D38 0.88527 0.00001 0.00064 -0.00054 0.00010 0.88538 D39 -2.25264 0.00005 -0.00191 0.00090 -0.00102 -2.25366 D40 3.12552 -0.00004 -0.00058 -0.00244 -0.00299 3.12253 D41 -0.01240 0.00001 -0.00312 -0.00100 -0.00411 -0.01651 D42 -1.05855 -0.00009 0.00058 -0.00021 0.00039 -1.05816 D43 2.08672 -0.00005 -0.00196 0.00123 -0.00073 2.08598 D44 0.93887 -0.00012 -0.00118 -0.00643 -0.00761 0.93126 D45 -1.06723 -0.00009 -0.00161 -0.00623 -0.00783 -1.07506 D46 2.95901 -0.00013 -0.00120 -0.00664 -0.00785 2.95117 D47 0.95291 -0.00010 -0.00164 -0.00645 -0.00807 0.94484 D48 -1.17861 -0.00014 -0.00135 -0.00579 -0.00714 -1.18575 D49 3.09847 -0.00011 -0.00179 -0.00560 -0.00736 3.09111 D50 0.03979 0.00016 0.00272 0.00938 0.01209 0.05189 D51 -1.90485 0.00004 0.00231 0.01056 0.01288 -1.89197 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.017305 0.001800 NO RMS Displacement 0.003845 0.001200 NO Predicted change in Energy=-1.288568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.843899 0.475692 0.327337 2 6 0 -1.952746 1.298912 -0.580109 3 6 0 -0.508076 0.842781 -0.388292 4 6 0 -0.361468 -0.628974 -0.510130 5 6 0 -1.678160 -1.318937 -0.774658 6 6 0 -2.709206 -0.854088 0.200135 7 1 0 -3.531293 0.983840 0.986377 8 1 0 -2.099807 2.394822 -0.503764 9 1 0 -1.583280 -2.417563 -0.837767 10 1 0 -3.281307 -1.595048 0.744477 11 8 0 -1.136993 -0.818400 -3.364674 12 8 0 -2.347095 1.005335 -1.936606 13 16 0 -2.233832 -0.621228 -2.428524 14 6 0 0.478743 1.704008 -0.138680 15 1 0 0.334030 2.773243 -0.064427 16 1 0 1.509257 1.406808 -0.000111 17 6 0 0.792682 -1.293829 -0.415161 18 1 0 0.875335 -2.365845 -0.517056 19 1 0 1.744784 -0.812236 -0.244954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515026 0.000000 3 C 2.470414 1.527063 0.000000 4 C 2.843256 2.500762 1.484048 0.000000 5 C 2.407080 2.639390 2.488252 1.509868 0.000000 6 C 1.342623 2.411726 2.840877 2.463134 1.493105 7 H 1.079379 2.246099 3.324072 3.858561 3.440659 8 H 2.219788 1.108365 2.226156 3.487865 3.747422 9 H 3.364157 3.743672 3.462359 2.190713 1.104520 10 H 2.157150 3.448856 3.862251 3.321566 2.225779 11 O 4.268389 3.591972 3.466109 2.964076 2.692876 12 O 2.377556 1.442839 2.409500 2.940836 2.683251 13 S 3.028231 2.680035 3.046982 2.680679 1.879053 14 C 3.572938 2.504217 1.333354 2.507336 3.767611 15 H 3.940997 2.769282 2.130895 3.501063 4.615113 16 H 4.463649 3.511908 2.130362 2.811429 4.264883 17 C 4.111840 3.779800 2.501559 1.335332 2.496984 18 H 4.756053 4.629521 3.496525 2.132241 2.771771 19 H 4.800239 4.270949 2.799108 2.130774 3.500554 6 7 8 9 10 6 C 0.000000 7 H 2.161477 0.000000 8 H 3.379682 2.502107 0.000000 9 H 2.188471 4.323402 4.851537 0.000000 10 H 1.082881 2.602244 4.344319 2.462382 0.000000 11 O 3.896279 5.283218 4.408697 3.023533 4.699616 12 O 2.855563 3.153826 2.011184 3.675200 3.850059 13 S 2.681427 3.990137 3.580394 2.486070 3.480440 14 C 4.101423 4.226676 2.694333 4.661332 5.079539 15 H 4.742236 4.387126 2.501956 5.587361 5.727736 16 H 4.790321 5.153562 3.775603 4.989114 5.702197 17 C 3.582622 5.084176 4.688335 2.662061 4.246514 18 H 3.955845 5.735772 5.613876 2.479983 4.411719 19 H 4.476370 5.707807 5.013291 3.742261 5.182023 11 12 13 14 15 11 O 0.000000 12 O 2.613376 0.000000 13 S 1.455441 1.703091 0.000000 14 C 4.402293 3.421410 4.243603 0.000000 15 H 5.094648 3.717389 4.868809 1.081535 0.000000 16 H 4.824362 4.333894 4.901105 1.081428 1.803452 17 C 3.556586 4.178415 3.696729 3.026884 4.107852 18 H 3.814837 4.874837 4.045283 4.106600 5.187303 19 H 4.247038 4.786306 4.542449 2.818801 3.857263 16 17 18 19 16 H 0.000000 17 C 2.824745 0.000000 18 H 3.860311 1.080015 0.000000 19 H 2.244900 1.080463 1.801023 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 -0.164564 -1.907183 0.863185 2 6 0 -0.478056 -1.397707 -0.528743 3 6 0 -1.382466 -0.173314 -0.406996 4 6 0 -0.840594 0.835235 0.537252 5 6 0 0.462312 0.397520 1.162189 6 6 0 0.334653 -0.987708 1.704602 7 1 0 -0.330992 -2.949620 1.088322 8 1 0 -0.847222 -2.170234 -1.232583 9 1 0 0.858382 1.129186 1.888659 10 1 0 0.641470 -1.176332 2.725834 11 8 0 1.592522 1.495780 -1.021393 12 8 0 0.772632 -0.983805 -1.117171 13 16 0 1.635126 0.234242 -0.296813 14 6 0 -2.523093 -0.065412 -1.089021 15 1 0 -2.882309 -0.819925 -1.775600 16 1 0 -3.180069 0.790907 -1.021280 17 6 0 -1.411114 2.010820 0.812240 18 1 0 -0.991968 2.733268 1.496943 19 1 0 -2.333009 2.345570 0.358969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3608365 1.1185521 0.9658566 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 352.7738650708 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000893 -0.000021 -0.001198 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323520347970E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9991 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 0.000044265 0.000139009 -0.000235562 2 6 0.000265881 -0.000051721 0.000493947 3 6 -0.000144019 0.000205284 0.000136833 4 6 0.000150248 -0.000090823 0.000027560 5 6 -0.000005933 0.000018735 0.000196107 6 6 -0.000018581 0.000121358 -0.000352177 7 1 -0.000020231 -0.000026614 0.000039752 8 1 0.000019431 0.000064766 0.000072334 9 1 -0.000095028 -0.000006676 -0.000082690 10 1 0.000058227 -0.000040006 0.000126609 11 8 0.000249706 0.000115499 -0.000201270 12 8 -0.000216562 -0.000363449 -0.000404184 13 16 -0.000197314 0.000050935 0.000316442 14 6 -0.000319281 0.000301516 -0.000040347 15 1 -0.000002153 -0.000205739 -0.000058870 16 1 0.000204577 -0.000175099 -0.000022421 17 6 -0.000042394 -0.000163923 -0.000010777 18 1 -0.000026738 0.000038606 0.000019315 19 1 0.000095897 0.000068343 -0.000020602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493947 RMS 0.000172386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369869 RMS 0.000085596 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 17 18 19 DE= -1.27D-05 DEPred=-1.29D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 1.2613D+00 1.1602D-01 Trust test= 9.82D-01 RLast= 3.87D-02 DXMaxT set to 7.50D-01 ITU= 1 1 1 1 -1 1 0 -1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00803 0.01427 0.01722 0.01747 0.01862 Eigenvalues --- 0.01950 0.02219 0.02501 0.02928 0.04139 Eigenvalues --- 0.04421 0.05208 0.05704 0.06080 0.07703 Eigenvalues --- 0.08512 0.09348 0.10651 0.12175 0.13781 Eigenvalues --- 0.14106 0.15824 0.15988 0.16021 0.16051 Eigenvalues --- 0.16177 0.16722 0.18359 0.21878 0.24987 Eigenvalues --- 0.25264 0.31073 0.32408 0.32504 0.32749 Eigenvalues --- 0.33036 0.34797 0.34967 0.34992 0.35048 Eigenvalues --- 0.38503 0.40454 0.41407 0.44414 0.46601 Eigenvalues --- 0.51218 0.57238 0.73404 0.75839 0.84790 Eigenvalues --- 0.89431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.48486449D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22059 -0.14387 -0.18013 0.07985 0.02355 Iteration 1 RMS(Cart)= 0.00213208 RMS(Int)= 0.00000729 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000664 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86298 -0.00021 -0.00004 -0.00042 -0.00046 2.86253 R2 2.53719 0.00001 -0.00013 0.00020 0.00007 2.53726 R3 2.03973 0.00002 -0.00008 0.00011 0.00003 2.03976 R4 2.88573 -0.00014 0.00010 -0.00030 -0.00020 2.88553 R5 2.09451 0.00007 -0.00009 0.00015 0.00005 2.09456 R6 2.72657 0.00037 0.00029 0.00057 0.00085 2.72742 R7 2.80444 0.00012 0.00004 0.00009 0.00012 2.80457 R8 2.51967 -0.00016 -0.00040 0.00011 -0.00029 2.51938 R9 2.85324 0.00004 0.00029 -0.00006 0.00023 2.85347 R10 2.52341 0.00005 -0.00017 0.00020 0.00003 2.52344 R11 2.82156 -0.00013 0.00012 -0.00022 -0.00011 2.82146 R12 2.08724 0.00000 0.00007 -0.00002 0.00005 2.08729 R13 3.55089 -0.00004 -0.00073 -0.00008 -0.00081 3.55008 R14 2.04635 0.00006 -0.00003 0.00016 0.00013 2.04648 R15 2.75039 0.00030 0.00006 0.00024 0.00030 2.75069 R16 3.21838 -0.00023 -0.00043 0.00002 -0.00041 3.21797 R17 2.04380 -0.00021 -0.00004 -0.00040 -0.00045 2.04336 R18 2.04360 0.00024 0.00003 0.00050 0.00053 2.04413 R19 2.04093 -0.00004 -0.00001 -0.00007 -0.00008 2.04085 R20 2.04178 0.00011 0.00007 0.00020 0.00028 2.04206 A1 2.00691 -0.00001 -0.00032 -0.00001 -0.00033 2.00657 A2 2.07659 0.00005 0.00007 0.00034 0.00042 2.07701 A3 2.19939 -0.00004 0.00024 -0.00034 -0.00010 2.19930 A4 1.89540 0.00007 -0.00030 0.00103 0.00073 1.89613 A5 2.00200 -0.00001 0.00034 0.00012 0.00045 2.00245 A6 1.86690 -0.00012 -0.00091 -0.00094 -0.00185 1.86504 A7 1.99568 -0.00003 -0.00006 -0.00026 -0.00032 1.99536 A8 1.89219 0.00000 0.00111 -0.00074 0.00037 1.89255 A9 1.80255 0.00007 -0.00016 0.00060 0.00045 1.80299 A10 1.95991 0.00004 0.00004 0.00040 0.00044 1.96035 A11 2.13029 0.00004 -0.00011 -0.00005 -0.00016 2.13013 A12 2.19298 -0.00008 0.00007 -0.00035 -0.00028 2.19271 A13 1.96212 -0.00008 -0.00026 -0.00012 -0.00038 1.96175 A14 2.18135 0.00009 0.00013 0.00025 0.00038 2.18173 A15 2.13966 -0.00001 0.00013 -0.00014 -0.00001 2.13964 A16 1.92361 0.00002 -0.00037 0.00066 0.00029 1.92390 A17 1.97103 0.00000 -0.00003 0.00026 0.00023 1.97126 A18 1.81565 0.00004 -0.00012 -0.00077 -0.00089 1.81476 A19 1.98919 0.00005 -0.00042 0.00013 -0.00030 1.98889 A20 1.82846 -0.00008 0.00087 -0.00037 0.00049 1.82895 A21 1.92244 -0.00005 0.00019 -0.00006 0.00013 1.92257 A22 2.02582 0.00005 0.00020 0.00030 0.00049 2.02631 A23 2.18594 -0.00003 0.00003 -0.00022 -0.00019 2.18576 A24 2.07142 -0.00003 -0.00024 -0.00008 -0.00031 2.07111 A25 2.03499 -0.00003 0.00032 -0.00006 0.00025 2.03524 A26 1.86812 0.00009 -0.00010 0.00058 0.00049 1.86861 A27 1.69115 0.00006 -0.00027 0.00017 -0.00012 1.69103 A28 1.94474 -0.00010 0.00046 -0.00107 -0.00061 1.94413 A29 2.15602 0.00003 -0.00012 0.00014 0.00002 2.15604 A30 2.15524 -0.00014 0.00013 -0.00048 -0.00035 2.15489 A31 1.97187 0.00011 -0.00002 0.00034 0.00032 1.97219 A32 2.15753 -0.00002 -0.00019 -0.00005 -0.00021 2.15732 A33 2.15425 -0.00001 0.00017 -0.00002 0.00018 2.15443 A34 1.97127 0.00003 -0.00008 0.00007 0.00003 1.97130 D1 -0.93001 0.00003 -0.00093 0.00103 0.00010 -0.92991 D2 3.09622 0.00001 -0.00087 0.00040 -0.00047 3.09575 D3 1.10880 0.00001 -0.00027 0.00019 -0.00008 1.10872 D4 2.23622 0.00001 -0.00099 0.00133 0.00034 2.23656 D5 -0.02073 -0.00002 -0.00092 0.00070 -0.00023 -0.02096 D6 -2.00816 -0.00002 -0.00032 0.00049 0.00017 -2.00799 D7 0.03428 0.00000 0.00074 0.00040 0.00114 0.03542 D8 -3.11006 -0.00007 0.00028 -0.00106 -0.00078 -3.11084 D9 -3.13396 0.00003 0.00079 0.00009 0.00088 -3.13308 D10 0.00489 -0.00004 0.00034 -0.00138 -0.00104 0.00385 D11 0.88907 -0.00006 0.00029 -0.00180 -0.00151 0.88756 D12 -2.25050 -0.00008 0.00051 -0.00308 -0.00257 -2.25307 D13 -3.13365 -0.00002 0.00044 -0.00096 -0.00051 -3.13417 D14 0.00996 -0.00005 0.00066 -0.00224 -0.00157 0.00839 D15 -1.13345 0.00005 0.00093 -0.00084 0.00010 -1.13336 D16 2.01016 0.00002 0.00115 -0.00212 -0.00097 2.00920 D17 -1.03387 -0.00007 -0.00310 -0.00143 -0.00453 -1.03840 D18 1.00706 -0.00004 -0.00336 -0.00110 -0.00446 1.00260 D19 3.13053 -0.00004 -0.00298 -0.00144 -0.00442 3.12612 D20 -0.01400 0.00003 0.00051 0.00125 0.00177 -0.01224 D21 3.11601 0.00001 0.00056 0.00000 0.00056 3.11657 D22 3.12548 0.00007 0.00028 0.00259 0.00287 3.12835 D23 -0.02769 0.00004 0.00033 0.00133 0.00167 -0.02602 D24 -0.01092 -0.00002 -0.00071 0.00021 -0.00050 -0.01142 D25 -3.14039 0.00005 -0.00012 0.00076 0.00064 -3.13975 D26 3.13298 -0.00005 -0.00046 -0.00124 -0.00171 3.13127 D27 0.00351 0.00002 0.00013 -0.00070 -0.00057 0.00294 D28 -0.86547 0.00006 -0.00059 0.00021 -0.00038 -0.86585 D29 -3.11254 -0.00003 0.00032 -0.00073 -0.00041 -3.11295 D30 1.08638 0.00000 0.00019 -0.00032 -0.00013 1.08625 D31 2.28738 0.00008 -0.00064 0.00143 0.00079 2.28817 D32 0.04031 -0.00001 0.00027 0.00049 0.00076 0.04107 D33 -2.04396 0.00002 0.00014 0.00090 0.00103 -2.04292 D34 -3.13082 0.00000 -0.00045 0.00073 0.00028 -3.13055 D35 -0.00826 -0.00002 -0.00054 0.00079 0.00025 -0.00801 D36 -0.00193 -0.00003 -0.00040 -0.00065 -0.00105 -0.00298 D37 3.12063 -0.00004 -0.00049 -0.00058 -0.00107 3.11956 D38 0.88538 -0.00004 0.00004 -0.00109 -0.00105 0.88433 D39 -2.25366 0.00003 0.00046 0.00028 0.00074 -2.25292 D40 3.12253 0.00002 -0.00068 -0.00006 -0.00073 3.12180 D41 -0.01651 0.00009 -0.00025 0.00131 0.00106 -0.01545 D42 -1.05816 -0.00006 -0.00011 -0.00030 -0.00040 -1.05857 D43 2.08598 0.00001 0.00032 0.00106 0.00138 2.08737 D44 0.93126 -0.00010 -0.00191 -0.00210 -0.00400 0.92726 D45 -1.07506 -0.00004 -0.00227 -0.00116 -0.00343 -1.07850 D46 2.95117 -0.00009 -0.00202 -0.00183 -0.00384 2.94733 D47 0.94484 -0.00003 -0.00238 -0.00089 -0.00327 0.94157 D48 -1.18575 -0.00010 -0.00189 -0.00193 -0.00382 -1.18958 D49 3.09111 -0.00004 -0.00226 -0.00100 -0.00326 3.08785 D50 0.05189 0.00004 0.00363 0.00151 0.00515 0.05703 D51 -1.89197 -0.00005 0.00374 0.00109 0.00483 -1.88714 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.010453 0.001800 NO RMS Displacement 0.002132 0.001200 NO Predicted change in Energy=-2.410889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844598 0.475497 0.327974 2 6 0 -1.953168 1.298851 -0.578673 3 6 0 -0.508501 0.842556 -0.388055 4 6 0 -0.361661 -0.629301 -0.509183 5 6 0 -1.678454 -1.319034 -0.774513 6 6 0 -2.710241 -0.854223 0.199430 7 1 0 -3.532074 0.983073 0.987397 8 1 0 -2.099671 2.394852 -0.502171 9 1 0 -1.584020 -2.417728 -0.837618 10 1 0 -3.282201 -1.595485 0.743644 11 8 0 -1.131461 -0.813266 -3.362523 12 8 0 -2.349554 1.004657 -1.934922 13 16 0 -2.231259 -0.620783 -2.428622 14 6 0 0.478676 1.703892 -0.141064 15 1 0 0.334374 2.773074 -0.068723 16 1 0 1.509574 1.406339 -0.003943 17 6 0 0.792414 -1.294338 -0.414383 18 1 0 0.874628 -2.366364 -0.516081 19 1 0 1.744866 -0.812975 -0.244558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514784 0.000000 3 C 2.470785 1.526959 0.000000 4 C 2.843657 2.501098 1.484114 0.000000 5 C 2.407428 2.639535 2.488093 1.509992 0.000000 6 C 1.342658 2.411293 2.841101 2.463442 1.493050 7 H 1.079395 2.246160 3.324696 3.858888 3.440920 8 H 2.219906 1.108392 2.225863 3.488012 3.747605 9 H 3.364284 3.743832 3.462412 2.191005 1.104548 10 H 2.157137 3.448483 3.862408 3.321541 2.225585 11 O 4.267964 3.589716 3.460821 2.961079 2.693102 12 O 2.376085 1.443288 2.410093 2.941813 2.682623 13 S 3.029330 2.680418 3.045188 2.679499 1.878624 14 C 3.573948 2.503882 1.333201 2.507083 3.767300 15 H 3.942346 2.768796 2.130566 3.500660 4.614646 16 H 4.464913 3.511759 2.130263 2.810804 4.264383 17 C 4.112331 3.780191 2.501877 1.335347 2.497097 18 H 4.756180 4.629703 3.496656 2.132099 2.771627 19 H 4.801160 4.271639 2.799829 2.131014 3.500867 6 7 8 9 10 6 C 0.000000 7 H 2.161471 0.000000 8 H 3.379575 2.502741 0.000000 9 H 2.188238 4.323313 4.851736 0.000000 10 H 1.082948 2.602078 4.344332 2.461766 0.000000 11 O 3.896374 5.283141 4.405799 3.025599 4.700868 12 O 2.853241 3.152581 2.011929 3.674620 3.847763 13 S 2.681525 3.991699 3.580864 2.485804 3.481063 14 C 4.102326 4.228371 2.693641 4.661293 5.080629 15 H 4.743297 4.389637 2.501100 5.587115 5.729211 16 H 4.791486 5.155591 3.775187 4.988870 5.703590 17 C 3.583163 5.084563 4.688495 2.662437 4.246670 18 H 3.955984 5.735695 5.613896 2.480116 4.411393 19 H 4.477366 5.708730 5.013680 3.742785 5.182689 11 12 13 14 15 11 O 0.000000 12 O 2.612784 0.000000 13 S 1.455601 1.702876 0.000000 14 C 4.393908 3.421365 4.240376 0.000000 15 H 5.085236 3.716647 4.865168 1.081299 0.000000 16 H 4.814746 4.333923 4.897155 1.081706 1.803678 17 C 3.553063 4.179638 3.695055 3.026965 4.107691 18 H 3.812970 4.875678 4.043687 4.106628 5.187082 19 H 4.242048 4.788047 4.540556 2.819320 3.857480 16 17 18 19 16 H 0.000000 17 C 2.824259 0.000000 18 H 3.859887 1.079972 0.000000 19 H 2.244686 1.080610 1.801126 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 -0.158983 -1.909831 0.860506 2 6 0 -0.474757 -1.398709 -0.530038 3 6 0 -1.381243 -0.176164 -0.406481 4 6 0 -0.842164 0.831872 0.540014 5 6 0 0.462426 0.396237 1.163184 6 6 0 0.339275 -0.990477 1.702681 7 1 0 -0.322829 -2.952957 1.084418 8 1 0 -0.842724 -2.170525 -1.235327 9 1 0 0.857213 1.127218 1.891083 10 1 0 0.646874 -1.179939 2.723594 11 8 0 1.582373 1.501616 -1.022372 12 8 0 0.776223 -0.981895 -1.116892 13 16 0 1.633362 0.240327 -0.297579 14 6 0 -2.520861 -0.068522 -1.089935 15 1 0 -2.877428 -0.821548 -1.779151 16 1 0 -3.179064 0.787129 -1.021240 17 6 0 -1.415223 2.005686 0.817353 18 1 0 -0.997499 2.727479 1.503546 19 1 0 -2.337918 2.339593 0.364741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3597143 1.1198008 0.9666950 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 352.8017890613 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000809 -0.000317 -0.001402 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323555255300E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9991 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 0.000055399 0.000039545 -0.000112937 2 6 0.000139625 -0.000073745 0.000277710 3 6 -0.000238709 0.000015270 0.000063828 4 6 0.000093964 -0.000091933 0.000033175 5 6 0.000084944 -0.000010479 0.000229045 6 6 0.000034382 0.000082927 -0.000162629 7 1 -0.000023544 -0.000022046 0.000017557 8 1 -0.000012423 0.000021443 0.000040119 9 1 -0.000071338 0.000002961 -0.000076522 10 1 0.000025362 -0.000019634 0.000076473 11 8 0.000168526 0.000078150 -0.000119297 12 8 -0.000053277 -0.000208644 -0.000334112 13 16 -0.000240380 0.000130131 0.000116790 14 6 -0.000028499 0.000292358 -0.000051620 15 1 0.000003714 -0.000087262 -0.000002583 16 1 0.000097079 -0.000117869 -0.000012512 17 6 -0.000039442 -0.000092334 0.000021012 18 1 -0.000009924 0.000017840 0.000015893 19 1 0.000014540 0.000043322 -0.000019390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334112 RMS 0.000114219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255964 RMS 0.000054439 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 17 18 19 20 DE= -3.49D-06 DEPred=-2.41D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 1.2613D+00 4.6906D-02 Trust test= 1.45D+00 RLast= 1.56D-02 DXMaxT set to 7.50D-01 ITU= 1 1 1 1 1 -1 1 0 -1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00751 0.01336 0.01707 0.01764 0.01875 Eigenvalues --- 0.01913 0.02086 0.02532 0.02899 0.04175 Eigenvalues --- 0.04488 0.05378 0.05676 0.05997 0.07758 Eigenvalues --- 0.08541 0.09270 0.10622 0.12251 0.13368 Eigenvalues --- 0.13901 0.15385 0.15969 0.15990 0.16049 Eigenvalues --- 0.16127 0.16445 0.18476 0.21859 0.24675 Eigenvalues --- 0.25287 0.30409 0.32136 0.32476 0.32614 Eigenvalues --- 0.32770 0.34737 0.34939 0.34979 0.35014 Eigenvalues --- 0.38313 0.39949 0.41438 0.44444 0.46355 Eigenvalues --- 0.50401 0.57497 0.73635 0.78408 0.83997 Eigenvalues --- 0.87803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.21098058D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73701 -0.76976 -0.00589 0.05267 -0.01404 Iteration 1 RMS(Cart)= 0.00220375 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86253 -0.00011 -0.00032 -0.00031 -0.00063 2.86190 R2 2.53726 -0.00003 0.00006 -0.00016 -0.00009 2.53717 R3 2.03976 0.00002 0.00004 0.00003 0.00007 2.03983 R4 2.88553 -0.00010 -0.00015 -0.00028 -0.00044 2.88510 R5 2.09456 0.00003 0.00006 0.00009 0.00015 2.09471 R6 2.72742 0.00026 0.00051 0.00045 0.00096 2.72838 R7 2.80457 0.00007 0.00011 0.00025 0.00036 2.80493 R8 2.51938 0.00010 -0.00016 0.00022 0.00005 2.51944 R9 2.85347 -0.00003 0.00012 -0.00013 -0.00002 2.85345 R10 2.52344 -0.00001 0.00003 -0.00004 0.00000 2.52344 R11 2.82146 -0.00009 -0.00012 -0.00018 -0.00029 2.82116 R12 2.08729 0.00000 0.00003 -0.00002 0.00000 2.08730 R13 3.55008 0.00011 -0.00046 0.00050 0.00004 3.55013 R14 2.04648 0.00004 0.00011 0.00007 0.00018 2.04666 R15 2.75069 0.00019 0.00023 0.00018 0.00041 2.75110 R16 3.21797 -0.00019 -0.00032 -0.00060 -0.00091 3.21706 R17 2.04336 -0.00009 -0.00037 -0.00009 -0.00046 2.04290 R18 2.04413 0.00012 0.00044 0.00016 0.00060 2.04473 R19 2.04085 -0.00002 -0.00006 -0.00010 -0.00016 2.04069 R20 2.04206 0.00003 0.00020 0.00000 0.00020 2.04226 A1 2.00657 0.00000 -0.00018 -0.00004 -0.00022 2.00635 A2 2.07701 0.00003 0.00030 0.00016 0.00045 2.07746 A3 2.19930 -0.00003 -0.00011 -0.00012 -0.00024 2.19906 A4 1.89613 0.00001 0.00051 -0.00013 0.00039 1.89652 A5 2.00245 -0.00001 0.00024 -0.00018 0.00006 2.00251 A6 1.86504 -0.00003 -0.00118 0.00026 -0.00092 1.86413 A7 1.99536 0.00000 -0.00018 -0.00005 -0.00023 1.99513 A8 1.89255 0.00001 0.00012 0.00052 0.00064 1.89319 A9 1.80299 0.00001 0.00037 -0.00034 0.00002 1.80301 A10 1.96035 0.00002 0.00032 0.00009 0.00041 1.96076 A11 2.13013 0.00005 -0.00009 0.00026 0.00017 2.13030 A12 2.19271 -0.00007 -0.00023 -0.00036 -0.00058 2.19212 A13 1.96175 -0.00005 -0.00024 -0.00036 -0.00060 1.96114 A14 2.18173 0.00005 0.00028 0.00021 0.00048 2.18221 A15 2.13964 0.00000 -0.00004 0.00015 0.00011 2.13975 A16 1.92390 0.00000 0.00025 -0.00050 -0.00025 1.92366 A17 1.97126 0.00001 0.00022 0.00014 0.00037 1.97162 A18 1.81476 0.00003 -0.00053 0.00041 -0.00012 1.81464 A19 1.98889 0.00003 -0.00006 -0.00004 -0.00010 1.98878 A20 1.82895 -0.00004 0.00013 0.00019 0.00032 1.82927 A21 1.92257 -0.00003 -0.00007 -0.00016 -0.00022 1.92235 A22 2.02631 0.00003 0.00032 -0.00005 0.00028 2.02658 A23 2.18576 -0.00002 -0.00014 -0.00001 -0.00015 2.18560 A24 2.07111 0.00000 -0.00019 0.00006 -0.00013 2.07098 A25 2.03524 -0.00003 0.00015 -0.00064 -0.00048 2.03476 A26 1.86861 0.00003 0.00041 -0.00023 0.00017 1.86878 A27 1.69103 0.00004 -0.00003 0.00040 0.00037 1.69141 A28 1.94413 -0.00007 -0.00049 -0.00088 -0.00137 1.94276 A29 2.15604 0.00005 0.00003 0.00054 0.00057 2.15661 A30 2.15489 -0.00012 -0.00035 -0.00074 -0.00109 2.15380 A31 1.97219 0.00007 0.00032 0.00020 0.00052 1.97271 A32 2.15732 0.00001 -0.00015 0.00035 0.00020 2.15752 A33 2.15443 -0.00004 0.00013 -0.00066 -0.00053 2.15390 A34 1.97130 0.00003 0.00001 0.00032 0.00033 1.97163 D1 -0.92991 0.00000 0.00016 0.00000 0.00016 -0.92975 D2 3.09575 0.00000 -0.00023 0.00032 0.00009 3.09584 D3 1.10872 0.00001 -0.00006 0.00068 0.00062 1.10933 D4 2.23656 0.00000 0.00015 0.00032 0.00047 2.23703 D5 -0.02096 0.00000 -0.00025 0.00064 0.00040 -0.02056 D6 -2.00799 0.00000 -0.00007 0.00100 0.00092 -2.00707 D7 0.03542 0.00000 0.00073 -0.00038 0.00035 0.03577 D8 -3.11084 -0.00002 -0.00090 -0.00030 -0.00120 -3.11204 D9 -3.13308 0.00001 0.00075 -0.00072 0.00003 -3.13305 D10 0.00385 -0.00001 -0.00088 -0.00064 -0.00152 0.00233 D11 0.88756 -0.00002 -0.00107 -0.00025 -0.00132 0.88624 D12 -2.25307 -0.00004 -0.00198 -0.00131 -0.00329 -2.25636 D13 -3.13417 -0.00002 -0.00044 -0.00065 -0.00110 -3.13526 D14 0.00839 -0.00004 -0.00136 -0.00171 -0.00307 0.00532 D15 -1.13336 0.00000 -0.00002 -0.00077 -0.00078 -1.13414 D16 2.00920 -0.00002 -0.00093 -0.00183 -0.00276 2.00644 D17 -1.03840 0.00000 -0.00262 -0.00051 -0.00313 -1.04153 D18 1.00260 0.00000 -0.00258 -0.00026 -0.00284 0.99976 D19 3.12612 0.00001 -0.00253 -0.00025 -0.00279 3.12333 D20 -0.01224 0.00002 0.00114 0.00084 0.00198 -0.01026 D21 3.11657 0.00001 0.00023 0.00070 0.00092 3.11750 D22 3.12835 0.00004 0.00209 0.00195 0.00404 3.13239 D23 -0.02602 0.00003 0.00118 0.00180 0.00298 -0.02304 D24 -0.01142 0.00001 0.00005 0.00129 0.00133 -0.01008 D25 -3.13975 0.00002 0.00089 0.00043 0.00132 -3.13843 D26 3.13127 -0.00001 -0.00099 0.00008 -0.00091 3.13036 D27 0.00294 0.00000 -0.00015 -0.00077 -0.00092 0.00202 D28 -0.86585 0.00001 -0.00018 -0.00114 -0.00131 -0.86716 D29 -3.11295 -0.00004 -0.00048 -0.00078 -0.00126 -3.11421 D30 1.08625 -0.00002 -0.00018 -0.00092 -0.00111 1.08514 D31 2.28817 0.00002 0.00071 -0.00099 -0.00028 2.28788 D32 0.04107 -0.00003 0.00040 -0.00064 -0.00023 0.04084 D33 -2.04292 -0.00001 0.00070 -0.00078 -0.00008 -2.04300 D34 -3.13055 -0.00001 0.00070 -0.00083 -0.00013 -3.13068 D35 -0.00801 -0.00001 0.00029 -0.00004 0.00025 -0.00776 D36 -0.00298 -0.00002 -0.00031 -0.00099 -0.00130 -0.00428 D37 3.11956 -0.00003 -0.00071 -0.00021 -0.00092 3.11864 D38 0.88433 0.00000 -0.00075 0.00102 0.00027 0.88460 D39 -2.25292 0.00003 0.00077 0.00094 0.00171 -2.25121 D40 3.12180 0.00004 -0.00028 0.00075 0.00047 3.12227 D41 -0.01545 0.00006 0.00124 0.00068 0.00192 -0.01353 D42 -1.05857 -0.00001 -0.00031 0.00066 0.00035 -1.05822 D43 2.08737 0.00001 0.00121 0.00059 0.00180 2.08916 D44 0.92726 -0.00006 -0.00239 -0.00102 -0.00341 0.92385 D45 -1.07850 -0.00001 -0.00196 -0.00016 -0.00212 -1.08062 D46 2.94733 -0.00007 -0.00228 -0.00132 -0.00360 2.94372 D47 0.94157 -0.00001 -0.00185 -0.00047 -0.00232 0.93925 D48 -1.18958 -0.00007 -0.00232 -0.00134 -0.00366 -1.19323 D49 3.08785 -0.00002 -0.00189 -0.00048 -0.00237 3.08548 D50 0.05703 0.00000 0.00296 0.00041 0.00337 0.06041 D51 -1.88714 -0.00003 0.00266 0.00074 0.00340 -1.88374 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.011152 0.001800 NO RMS Displacement 0.002204 0.001200 NO Predicted change in Energy=-1.494432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845046 0.474940 0.328381 2 6 0 -1.953687 1.298526 -0.577568 3 6 0 -0.509136 0.842327 -0.387689 4 6 0 -0.361846 -0.629747 -0.507978 5 6 0 -1.678574 -1.319035 -0.774736 6 6 0 -2.710581 -0.854632 0.198932 7 1 0 -3.532908 0.981798 0.988013 8 1 0 -2.100011 2.394588 -0.500465 9 1 0 -1.584697 -2.417731 -0.838658 10 1 0 -3.281919 -1.596260 0.743496 11 8 0 -1.127450 -0.807365 -3.361074 12 8 0 -2.351635 1.004788 -1.933998 13 16 0 -2.229779 -0.619525 -2.428874 14 6 0 0.478785 1.703806 -0.144041 15 1 0 0.335516 2.772958 -0.072827 16 1 0 1.509901 1.404996 -0.008814 17 6 0 0.792069 -1.294974 -0.412584 18 1 0 0.874280 -2.366982 -0.513584 19 1 0 1.744385 -0.813184 -0.242519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514450 0.000000 3 C 2.470669 1.526728 0.000000 4 C 2.843609 2.501407 1.484306 0.000000 5 C 2.407462 2.639354 2.487744 1.509983 0.000000 6 C 1.342610 2.410795 2.840801 2.463097 1.492896 7 H 1.079431 2.246174 3.324937 3.858846 3.440882 8 H 2.219710 1.108471 2.225560 3.488248 3.747510 9 H 3.364224 3.743646 3.462395 2.191255 1.104550 10 H 2.157092 3.448071 3.861943 3.320716 2.225443 11 O 4.266910 3.586830 3.456126 2.959367 2.693452 12 O 2.375406 1.443796 2.410864 2.943552 2.682731 13 S 3.029664 2.680016 3.043692 2.679388 1.878646 14 C 3.575073 2.503821 1.333229 2.506906 3.766900 15 H 3.944341 2.769325 2.130707 3.500581 4.614503 16 H 4.465901 3.511589 2.129942 2.809409 4.263022 17 C 4.112205 3.780561 2.502361 1.335346 2.497161 18 H 4.755924 4.630058 3.497048 2.132141 2.771905 19 H 4.800841 4.271688 2.800026 2.130805 3.500827 6 7 8 9 10 6 C 0.000000 7 H 2.161330 0.000000 8 H 3.379258 2.502945 0.000000 9 H 2.188032 4.323083 4.851632 0.000000 10 H 1.083046 2.601762 4.344101 2.461419 0.000000 11 O 3.896431 5.282223 4.402438 3.027364 4.702295 12 O 2.852310 3.151837 2.012431 3.674451 3.847057 13 S 2.681755 3.992180 3.580570 2.485651 3.482088 14 C 4.103083 4.230428 2.693401 4.661278 5.081441 15 H 4.744678 4.392987 2.501566 5.587214 5.730818 16 H 4.791821 5.157779 3.775246 4.987827 5.703950 17 C 3.582793 5.084367 4.688787 2.662919 4.245547 18 H 3.955516 5.735191 5.614190 2.480890 4.410017 19 H 4.476977 5.708414 5.013554 3.743360 5.181618 11 12 13 14 15 11 O 0.000000 12 O 2.611335 0.000000 13 S 1.455819 1.702394 0.000000 14 C 4.385803 3.421089 4.237293 0.000000 15 H 5.076568 3.716338 4.862164 1.081057 0.000000 16 H 4.804977 4.333355 4.892912 1.082023 1.804050 17 C 3.551888 4.181684 3.695027 3.027035 4.107547 18 H 3.814122 4.877800 4.044394 4.106615 5.186859 19 H 4.239440 4.789938 4.540004 2.818985 3.856698 16 17 18 19 16 H 0.000000 17 C 2.822791 0.000000 18 H 3.858318 1.079889 0.000000 19 H 2.242748 1.080717 1.801346 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 -0.151828 -1.911279 0.859403 2 6 0 -0.469196 -1.400220 -0.530437 3 6 0 -1.379602 -0.180913 -0.406540 4 6 0 -0.845389 0.828121 0.541950 5 6 0 0.461140 0.396823 1.164054 6 6 0 0.343152 -0.990727 1.702126 7 1 0 -0.311661 -2.955169 1.082825 8 1 0 -0.834559 -2.172716 -1.236459 9 1 0 0.853825 1.128337 1.892557 10 1 0 0.650395 -1.179692 2.723342 11 8 0 1.572210 1.507460 -1.023797 12 8 0 0.781571 -0.979589 -1.116267 13 16 0 1.631869 0.247134 -0.297554 14 6 0 -2.517632 -0.074842 -1.092933 15 1 0 -2.871088 -0.827184 -1.784116 16 1 0 -3.177380 0.780002 -1.024028 17 6 0 -1.423000 1.999331 0.820840 18 1 0 -1.008676 2.721572 1.508490 19 1 0 -2.346874 2.329990 0.367992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3587828 1.1205479 0.9675941 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 352.8244765498 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000399 0.000038 -0.001905 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323573267086E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9991 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 -0.000049850 0.000009850 0.000005614 2 6 0.000002142 0.000107744 0.000106402 3 6 -0.000075426 -0.000068781 -0.000101229 4 6 0.000016700 -0.000025626 -0.000040819 5 6 0.000120802 -0.000061269 0.000186842 6 6 -0.000008105 -0.000057948 0.000008674 7 1 -0.000007985 -0.000005978 0.000008791 8 1 -0.000016535 -0.000012040 0.000011761 9 1 -0.000043373 0.000006426 -0.000073761 10 1 0.000001252 0.000004093 0.000020215 11 8 0.000050993 0.000017594 -0.000038776 12 8 0.000091431 -0.000060073 -0.000065715 13 16 -0.000120973 0.000051123 -0.000077801 14 6 0.000095812 0.000089030 -0.000011973 15 1 -0.000011210 -0.000002016 0.000003054 16 1 -0.000002853 -0.000020705 -0.000004363 17 6 -0.000032959 0.000038178 0.000082784 18 1 -0.000004717 0.000000206 -0.000004383 19 1 -0.000005147 -0.000009810 -0.000015317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186842 RMS 0.000057084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128837 RMS 0.000026721 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 17 18 19 20 21 DE= -1.80D-06 DEPred=-1.49D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 1.2613D+00 4.2752D-02 Trust test= 1.21D+00 RLast= 1.43D-02 DXMaxT set to 7.50D-01 ITU= 1 1 1 1 1 1 -1 1 0 -1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00654 0.01202 0.01643 0.01759 0.01859 Eigenvalues --- 0.01928 0.02021 0.02607 0.02898 0.04197 Eigenvalues --- 0.04452 0.05411 0.05624 0.06036 0.07484 Eigenvalues --- 0.08475 0.09307 0.11036 0.12231 0.13350 Eigenvalues --- 0.13900 0.15149 0.15958 0.16010 0.16052 Eigenvalues --- 0.16117 0.16516 0.18458 0.21858 0.24622 Eigenvalues --- 0.25273 0.30552 0.32327 0.32529 0.32635 Eigenvalues --- 0.32768 0.34753 0.34924 0.34990 0.35011 Eigenvalues --- 0.38324 0.40292 0.41464 0.44592 0.47217 Eigenvalues --- 0.49139 0.58281 0.73869 0.77220 0.82770 Eigenvalues --- 0.87275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.87639981D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10197 0.07973 -0.26864 0.06343 0.02351 Iteration 1 RMS(Cart)= 0.00120858 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86190 0.00006 -0.00008 0.00001 -0.00007 2.86182 R2 2.53717 0.00005 0.00001 0.00010 0.00011 2.53728 R3 2.03983 0.00001 0.00003 0.00003 0.00006 2.03989 R4 2.88510 0.00000 -0.00006 -0.00006 -0.00012 2.88498 R5 2.09471 -0.00001 0.00005 -0.00005 0.00000 2.09471 R6 2.72838 0.00005 0.00007 0.00025 0.00031 2.72869 R7 2.80493 0.00001 0.00008 -0.00002 0.00005 2.80499 R8 2.51944 0.00010 0.00001 0.00013 0.00014 2.51958 R9 2.85345 -0.00001 -0.00002 -0.00007 -0.00009 2.85336 R10 2.52344 -0.00005 0.00004 -0.00009 -0.00005 2.52339 R11 2.82116 0.00003 -0.00009 -0.00004 -0.00012 2.82104 R12 2.08730 -0.00001 -0.00001 -0.00003 -0.00004 2.08726 R13 3.55013 0.00013 0.00006 0.00027 0.00034 3.55046 R14 2.04666 0.00001 0.00007 0.00001 0.00008 2.04674 R15 2.75110 0.00006 0.00012 0.00005 0.00017 2.75127 R16 3.21706 -0.00003 -0.00017 0.00006 -0.00010 3.21695 R17 2.04290 0.00000 -0.00019 0.00002 -0.00016 2.04274 R18 2.04473 0.00000 0.00022 -0.00004 0.00018 2.04491 R19 2.04069 0.00000 -0.00002 -0.00001 -0.00003 2.04067 R20 2.04226 -0.00001 0.00007 -0.00004 0.00003 2.04229 A1 2.00635 -0.00001 0.00001 0.00011 0.00012 2.00647 A2 2.07746 0.00002 0.00011 0.00002 0.00013 2.07759 A3 2.19906 -0.00001 -0.00012 -0.00013 -0.00025 2.19881 A4 1.89652 0.00002 0.00014 0.00046 0.00060 1.89712 A5 2.00251 0.00000 -0.00004 0.00003 -0.00002 2.00249 A6 1.86413 0.00001 -0.00016 -0.00012 -0.00028 1.86385 A7 1.99513 0.00002 0.00001 0.00008 0.00009 1.99522 A8 1.89319 -0.00006 -0.00013 -0.00061 -0.00074 1.89245 A9 1.80301 0.00001 0.00015 0.00006 0.00021 1.80322 A10 1.96076 0.00001 0.00010 0.00012 0.00022 1.96099 A11 2.13030 0.00001 0.00004 -0.00002 0.00001 2.13031 A12 2.19212 -0.00002 -0.00014 -0.00010 -0.00024 2.19188 A13 1.96114 0.00001 -0.00006 0.00003 -0.00003 1.96111 A14 2.18221 -0.00001 0.00010 -0.00003 0.00006 2.18227 A15 2.13975 0.00000 -0.00004 0.00001 -0.00003 2.13972 A16 1.92366 0.00001 0.00009 0.00004 0.00012 1.92378 A17 1.97162 0.00003 0.00017 0.00031 0.00048 1.97210 A18 1.81464 -0.00003 0.00002 -0.00018 -0.00016 1.81448 A19 1.98878 0.00000 0.00017 0.00000 0.00017 1.98895 A20 1.82927 0.00002 -0.00023 0.00003 -0.00020 1.82907 A21 1.92235 -0.00002 -0.00028 -0.00023 -0.00051 1.92184 A22 2.02658 0.00000 0.00007 -0.00002 0.00005 2.02664 A23 2.18560 -0.00001 -0.00007 -0.00007 -0.00013 2.18547 A24 2.07098 0.00001 -0.00001 0.00009 0.00008 2.07106 A25 2.03476 0.00004 0.00000 -0.00005 -0.00004 2.03472 A26 1.86878 0.00001 0.00020 0.00007 0.00026 1.86905 A27 1.69141 -0.00002 0.00007 0.00006 0.00014 1.69154 A28 1.94276 -0.00002 -0.00028 -0.00045 -0.00073 1.94203 A29 2.15661 0.00000 0.00009 -0.00004 0.00004 2.15666 A30 2.15380 -0.00002 -0.00033 -0.00002 -0.00036 2.15344 A31 1.97271 0.00002 0.00024 0.00007 0.00031 1.97302 A32 2.15752 -0.00001 -0.00003 -0.00007 -0.00010 2.15743 A33 2.15390 0.00001 0.00002 0.00004 0.00006 2.15396 A34 1.97163 0.00000 0.00001 0.00002 0.00003 1.97166 D1 -0.92975 0.00003 0.00019 0.00070 0.00088 -0.92887 D2 3.09584 0.00000 0.00008 0.00016 0.00024 3.09608 D3 1.10933 -0.00003 0.00002 0.00015 0.00017 1.10951 D4 2.23703 0.00003 -0.00005 0.00091 0.00086 2.23789 D5 -0.02056 0.00000 -0.00015 0.00037 0.00022 -0.02035 D6 -2.00707 -0.00003 -0.00021 0.00036 0.00015 -2.00692 D7 0.03577 0.00000 0.00007 -0.00016 -0.00009 0.03568 D8 -3.11204 0.00000 -0.00074 0.00009 -0.00065 -3.11270 D9 -3.13305 0.00000 0.00033 -0.00039 -0.00005 -3.13310 D10 0.00233 0.00000 -0.00049 -0.00013 -0.00062 0.00171 D11 0.88624 -0.00003 -0.00036 -0.00122 -0.00158 0.88466 D12 -2.25636 -0.00002 -0.00092 -0.00110 -0.00202 -2.25838 D13 -3.13526 -0.00001 -0.00029 -0.00071 -0.00100 -3.13626 D14 0.00532 0.00000 -0.00084 -0.00060 -0.00144 0.00388 D15 -1.13414 -0.00003 -0.00018 -0.00099 -0.00117 -1.13531 D16 2.00644 -0.00002 -0.00073 -0.00088 -0.00162 2.00483 D17 -1.04153 0.00002 -0.00002 -0.00010 -0.00012 -1.04165 D18 0.99976 0.00002 -0.00001 0.00006 0.00006 0.99982 D19 3.12333 0.00001 0.00003 -0.00011 -0.00008 3.12325 D20 -0.01026 0.00003 0.00028 0.00113 0.00141 -0.00885 D21 3.11750 0.00003 -0.00004 0.00155 0.00151 3.11901 D22 3.13239 0.00002 0.00086 0.00101 0.00187 3.13426 D23 -0.02304 0.00002 0.00054 0.00143 0.00197 -0.02107 D24 -0.01008 0.00000 0.00000 0.00048 0.00049 -0.00960 D25 -3.13843 0.00000 0.00024 0.00036 0.00060 -3.13782 D26 3.13036 0.00001 -0.00063 0.00061 -0.00002 3.13034 D27 0.00202 0.00001 -0.00039 0.00049 0.00010 0.00211 D28 -0.86716 -0.00001 -0.00003 -0.00058 -0.00061 -0.86777 D29 -3.11421 -0.00004 -0.00047 -0.00086 -0.00133 -3.11554 D30 1.08514 -0.00001 -0.00025 -0.00062 -0.00087 1.08427 D31 2.28788 -0.00001 0.00028 -0.00099 -0.00071 2.28717 D32 0.04084 -0.00004 -0.00016 -0.00127 -0.00143 0.03941 D33 -2.04300 -0.00001 0.00006 -0.00103 -0.00097 -2.04397 D34 -3.13068 0.00000 -0.00042 0.00038 -0.00004 -3.13072 D35 -0.00776 -0.00001 -0.00050 0.00001 -0.00049 -0.00825 D36 -0.00428 0.00001 -0.00077 0.00084 0.00007 -0.00420 D37 3.11864 -0.00001 -0.00085 0.00047 -0.00037 3.11827 D38 0.88460 -0.00001 -0.00014 0.00000 -0.00014 0.88445 D39 -2.25121 -0.00001 0.00062 -0.00024 0.00039 -2.25083 D40 3.12227 0.00003 0.00031 0.00044 0.00075 3.12303 D41 -0.01353 0.00003 0.00107 0.00021 0.00128 -0.01225 D42 -1.05822 0.00001 -0.00009 0.00017 0.00008 -1.05813 D43 2.08916 0.00001 0.00067 -0.00006 0.00061 2.08978 D44 0.92385 -0.00002 -0.00019 -0.00056 -0.00076 0.92310 D45 -1.08062 0.00001 0.00003 -0.00012 -0.00009 -1.08071 D46 2.94372 -0.00001 -0.00018 -0.00059 -0.00076 2.94296 D47 0.93925 0.00001 0.00004 -0.00014 -0.00010 0.93915 D48 -1.19323 -0.00002 -0.00027 -0.00070 -0.00097 -1.19420 D49 3.08548 0.00000 -0.00005 -0.00026 -0.00030 3.08518 D50 0.06041 -0.00002 -0.00002 0.00018 0.00016 0.06057 D51 -1.88374 -0.00001 -0.00019 0.00020 0.00001 -1.88373 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005967 0.001800 NO RMS Displacement 0.001209 0.001200 NO Predicted change in Energy=-4.180172D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845484 0.474444 0.328510 2 6 0 -1.953840 1.298577 -0.576598 3 6 0 -0.509238 0.842310 -0.387781 4 6 0 -0.361894 -0.629834 -0.507496 5 6 0 -1.678461 -1.319134 -0.774739 6 6 0 -2.710842 -0.855127 0.198621 7 1 0 -3.533800 0.980776 0.988120 8 1 0 -2.100230 2.394585 -0.498873 9 1 0 -1.584897 -2.417777 -0.839664 10 1 0 -3.282081 -1.596930 0.743132 11 8 0 -1.126467 -0.804989 -3.360896 12 8 0 -2.351559 1.005294 -1.933369 13 16 0 -2.229301 -0.618752 -2.428831 14 6 0 0.479142 1.703860 -0.145846 15 1 0 0.336128 2.772982 -0.074973 16 1 0 1.510415 1.404633 -0.011972 17 6 0 0.791883 -1.295112 -0.411148 18 1 0 0.873963 -2.367153 -0.511734 19 1 0 1.744230 -0.813358 -0.241052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514412 0.000000 3 C 2.471122 1.526665 0.000000 4 C 2.843687 2.501566 1.484334 0.000000 5 C 2.407493 2.639603 2.487702 1.509935 0.000000 6 C 1.342669 2.410903 2.841165 2.463111 1.492830 7 H 1.079461 2.246244 3.325696 3.859005 3.440863 8 H 2.219665 1.108470 2.225569 3.488409 3.747760 9 H 3.364320 3.743876 3.462572 2.191532 1.104529 10 H 2.157109 3.448169 3.862320 3.320669 2.225466 11 O 4.266578 3.586342 3.454559 2.959246 2.693929 12 O 2.375261 1.443962 2.410302 2.943727 2.682993 13 S 3.029470 2.680074 3.042894 2.679339 1.878824 14 C 3.576257 2.503837 1.333303 2.506843 3.766862 15 H 3.945723 2.769377 2.130724 3.500495 4.614505 16 H 4.467106 3.511568 2.129891 2.808939 4.262587 17 C 4.112038 3.780686 2.502405 1.335320 2.497073 18 H 4.755520 4.630146 3.497036 2.132050 2.771711 19 H 4.800866 4.271836 2.800157 2.130829 3.500778 6 7 8 9 10 6 C 0.000000 7 H 2.161275 0.000000 8 H 3.379346 2.503024 0.000000 9 H 2.188072 4.323098 4.851859 0.000000 10 H 1.083088 2.601528 4.344140 2.461598 0.000000 11 O 3.896526 5.281870 4.401893 3.027846 4.702860 12 O 2.852303 3.151729 2.012729 3.674422 3.847220 13 S 2.681652 3.991962 3.580726 2.485397 3.482317 14 C 4.104031 4.232308 2.693489 4.661495 5.082549 15 H 4.745740 4.395283 2.501742 5.587402 5.732091 16 H 4.792689 5.159839 3.775425 4.987669 5.705049 17 C 3.582525 5.084206 4.688910 2.663284 4.245072 18 H 3.954953 5.734681 5.614280 2.481147 4.409154 19 H 4.476910 5.708536 5.013706 3.743739 5.181352 11 12 13 14 15 11 O 0.000000 12 O 2.610710 0.000000 13 S 1.455909 1.702338 0.000000 14 C 4.382790 3.419956 4.235825 0.000000 15 H 5.073298 3.715107 4.860651 1.080970 0.000000 16 H 4.801131 4.331984 4.890886 1.082120 1.804244 17 C 3.552646 4.182135 3.695410 3.026884 4.107324 18 H 3.815730 4.878364 4.045048 4.106448 5.186619 19 H 4.239622 4.790295 4.540176 2.818848 3.856445 16 17 18 19 16 H 0.000000 17 C 2.822101 0.000000 18 H 3.857616 1.079874 0.000000 19 H 2.242015 1.080734 1.801364 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 -0.148017 -1.911886 0.859186 2 6 0 -0.467066 -1.401150 -0.530347 3 6 0 -1.378860 -0.182943 -0.406606 4 6 0 -0.846807 0.826391 0.542821 5 6 0 0.460604 0.397312 1.164488 6 6 0 0.345506 -0.990604 1.702059 7 1 0 -0.305596 -2.956159 1.082566 8 1 0 -0.831405 -2.174186 -1.236307 9 1 0 0.852830 1.129283 1.892748 10 1 0 0.653014 -1.179343 2.723281 11 8 0 1.568362 1.509965 -1.024605 12 8 0 0.782937 -0.978102 -1.116475 13 16 0 1.631107 0.250024 -0.297774 14 6 0 -2.516235 -0.077504 -1.094324 15 1 0 -2.868303 -0.829779 -1.786153 16 1 0 -3.176503 0.777083 -1.025689 17 6 0 -1.426918 1.996049 0.822912 18 1 0 -1.014037 2.718425 1.511265 19 1 0 -2.351336 2.325398 0.370181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3583297 1.1206771 0.9680105 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 352.8282982714 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000179 -0.000054 -0.000858 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323579021036E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9991 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 -0.000022439 -0.000053700 0.000036552 2 6 -0.000029999 0.000045857 0.000009872 3 6 0.000011681 -0.000026984 -0.000024553 4 6 -0.000022502 -0.000005139 -0.000025692 5 6 0.000071117 -0.000035171 0.000077665 6 6 0.000005353 0.000000421 0.000072730 7 1 0.000005414 0.000001671 -0.000003759 8 1 -0.000015407 -0.000025407 -0.000001404 9 1 -0.000013202 0.000006044 -0.000036020 10 1 -0.000003136 0.000013783 -0.000010775 11 8 -0.000004936 -0.000010833 0.000014638 12 8 0.000046542 -0.000004923 -0.000021976 13 16 -0.000045183 0.000068456 -0.000120114 14 6 0.000070489 -0.000026679 -0.000026374 15 1 -0.000006697 0.000029785 0.000006290 16 1 -0.000037315 0.000014793 -0.000002372 17 6 0.000003653 0.000032776 0.000051405 18 1 0.000002550 -0.000009851 0.000003873 19 1 -0.000015984 -0.000014896 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120114 RMS 0.000034631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111374 RMS 0.000018453 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 17 18 19 20 21 22 DE= -5.75D-07 DEPred=-4.18D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 6.58D-03 DXMaxT set to 7.50D-01 ITU= 0 1 1 1 1 1 1 -1 1 0 -1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00536 0.00970 0.01498 0.01745 0.01935 Eigenvalues --- 0.01952 0.01978 0.02337 0.02893 0.04429 Eigenvalues --- 0.04483 0.05426 0.06042 0.06521 0.07376 Eigenvalues --- 0.08474 0.09332 0.11015 0.12240 0.13718 Eigenvalues --- 0.14068 0.15593 0.15968 0.16030 0.16054 Eigenvalues --- 0.16176 0.16701 0.18497 0.21867 0.24881 Eigenvalues --- 0.25250 0.31166 0.32435 0.32589 0.32767 Eigenvalues --- 0.33295 0.34862 0.34932 0.35004 0.35209 Eigenvalues --- 0.38586 0.40461 0.41454 0.44659 0.47342 Eigenvalues --- 0.47882 0.58551 0.73668 0.76114 0.82973 Eigenvalues --- 0.87830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-9.59994997D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.68899 -0.51580 -0.42091 0.26090 -0.01318 Iteration 1 RMS(Cart)= 0.00154982 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86182 0.00004 -0.00005 0.00003 -0.00002 2.86180 R2 2.53728 -0.00002 0.00004 -0.00004 0.00000 2.53728 R3 2.03989 0.00000 0.00004 -0.00002 0.00002 2.03990 R4 2.88498 0.00002 -0.00011 0.00002 -0.00009 2.88489 R5 2.09471 -0.00002 0.00001 -0.00006 -0.00005 2.09466 R6 2.72869 0.00002 0.00019 0.00006 0.00025 2.72894 R7 2.80499 -0.00001 0.00007 0.00001 0.00008 2.80506 R8 2.51958 0.00003 0.00017 -0.00007 0.00010 2.51968 R9 2.85336 -0.00002 -0.00012 -0.00001 -0.00012 2.85324 R10 2.52339 -0.00001 -0.00005 0.00004 -0.00001 2.52337 R11 2.82104 0.00004 -0.00011 0.00004 -0.00007 2.82097 R12 2.08726 -0.00001 -0.00004 -0.00001 -0.00005 2.08721 R13 3.55046 0.00011 0.00041 0.00009 0.00050 3.55096 R14 2.04674 -0.00001 0.00005 -0.00004 0.00001 2.04675 R15 2.75127 -0.00001 0.00011 0.00001 0.00012 2.75139 R16 3.21695 -0.00001 -0.00014 -0.00013 -0.00027 3.21669 R17 2.04274 0.00003 -0.00008 0.00004 -0.00004 2.04270 R18 2.04491 -0.00004 0.00010 -0.00006 0.00004 2.04495 R19 2.04067 0.00001 -0.00003 0.00001 -0.00001 2.04065 R20 2.04229 -0.00002 -0.00001 -0.00001 -0.00002 2.04227 A1 2.00647 0.00000 0.00012 0.00001 0.00013 2.00660 A2 2.07759 0.00000 0.00006 -0.00006 0.00000 2.07759 A3 2.19881 0.00001 -0.00018 0.00005 -0.00013 2.19868 A4 1.89712 -0.00001 0.00030 0.00003 0.00033 1.89745 A5 2.00249 0.00000 -0.00010 0.00001 -0.00009 2.00240 A6 1.86385 0.00003 0.00007 -0.00003 0.00005 1.86389 A7 1.99522 0.00001 0.00010 0.00009 0.00019 1.99541 A8 1.89245 -0.00002 -0.00045 -0.00006 -0.00051 1.89195 A9 1.80322 -0.00001 0.00003 -0.00006 -0.00004 1.80318 A10 1.96099 0.00000 0.00012 0.00001 0.00013 1.96111 A11 2.13031 0.00000 0.00007 -0.00003 0.00005 2.13036 A12 2.19188 0.00000 -0.00019 0.00002 -0.00018 2.19171 A13 1.96111 0.00001 -0.00004 -0.00002 -0.00006 1.96105 A14 2.18227 -0.00001 0.00004 -0.00001 0.00003 2.18230 A15 2.13972 0.00001 0.00001 0.00004 0.00004 2.13976 A16 1.92378 -0.00001 -0.00004 -0.00026 -0.00030 1.92348 A17 1.97210 0.00001 0.00033 0.00010 0.00043 1.97253 A18 1.81448 -0.00001 0.00007 0.00010 0.00017 1.81466 A19 1.98895 0.00000 0.00015 0.00002 0.00017 1.98912 A20 1.82907 0.00002 -0.00017 0.00024 0.00007 1.82914 A21 1.92184 -0.00001 -0.00040 -0.00019 -0.00059 1.92125 A22 2.02664 0.00000 -0.00003 -0.00003 -0.00006 2.02658 A23 2.18547 -0.00001 -0.00007 0.00001 -0.00006 2.18540 A24 2.07106 0.00001 0.00010 0.00002 0.00012 2.07118 A25 2.03472 0.00002 -0.00017 0.00005 -0.00012 2.03460 A26 1.86905 -0.00002 0.00008 -0.00011 -0.00003 1.86902 A27 1.69154 -0.00002 0.00018 -0.00004 0.00014 1.69168 A28 1.94203 0.00002 -0.00058 0.00010 -0.00048 1.94154 A29 2.15666 -0.00001 0.00012 -0.00007 0.00005 2.15671 A30 2.15344 0.00001 -0.00033 0.00006 -0.00027 2.15317 A31 1.97302 0.00000 0.00021 0.00001 0.00022 1.97324 A32 2.15743 0.00000 0.00002 -0.00004 -0.00002 2.15741 A33 2.15396 0.00001 -0.00010 0.00006 -0.00003 2.15393 A34 1.97166 -0.00001 0.00007 -0.00002 0.00005 1.97171 D1 -0.92887 0.00000 0.00059 -0.00003 0.00055 -0.92832 D2 3.09608 -0.00001 0.00028 -0.00019 0.00008 3.09616 D3 1.10951 -0.00001 0.00025 -0.00010 0.00015 1.10966 D4 2.23789 0.00000 0.00058 -0.00004 0.00054 2.23843 D5 -0.02035 0.00000 0.00027 -0.00020 0.00007 -0.02028 D6 -2.00692 -0.00001 0.00025 -0.00011 0.00013 -2.00678 D7 0.03568 0.00000 -0.00026 0.00012 -0.00014 0.03554 D8 -3.11270 0.00002 -0.00043 0.00011 -0.00031 -3.11301 D9 -3.13310 -0.00001 -0.00025 0.00013 -0.00012 -3.13322 D10 0.00171 0.00001 -0.00042 0.00012 -0.00030 0.00141 D11 0.88466 0.00000 -0.00094 -0.00055 -0.00149 0.88317 D12 -2.25838 0.00000 -0.00131 -0.00060 -0.00191 -2.26029 D13 -3.13626 -0.00001 -0.00074 -0.00044 -0.00118 -3.13744 D14 0.00388 0.00000 -0.00111 -0.00049 -0.00160 0.00228 D15 -1.13531 -0.00003 -0.00094 -0.00051 -0.00145 -1.13676 D16 2.00483 -0.00002 -0.00131 -0.00055 -0.00186 2.00296 D17 -1.04165 0.00002 0.00035 -0.00040 -0.00005 -1.04170 D18 0.99982 0.00001 0.00051 -0.00041 0.00010 0.99992 D19 3.12325 0.00001 0.00042 -0.00037 0.00005 3.12330 D20 -0.00885 0.00002 0.00090 0.00091 0.00181 -0.00704 D21 3.11901 0.00002 0.00109 0.00144 0.00252 3.12153 D22 3.13426 0.00001 0.00129 0.00095 0.00224 3.13650 D23 -0.02107 0.00002 0.00147 0.00148 0.00296 -0.01811 D24 -0.00960 0.00000 0.00073 -0.00019 0.00054 -0.00906 D25 -3.13782 0.00000 0.00055 -0.00001 0.00053 -3.13729 D26 3.13034 0.00001 0.00031 -0.00024 0.00007 3.13041 D27 0.00211 0.00000 0.00013 -0.00006 0.00006 0.00218 D28 -0.86777 -0.00003 -0.00057 -0.00078 -0.00135 -0.86912 D29 -3.11554 -0.00002 -0.00101 -0.00068 -0.00169 -3.11722 D30 1.08427 -0.00001 -0.00074 -0.00057 -0.00131 1.08296 D31 2.28717 -0.00003 -0.00075 -0.00130 -0.00205 2.28512 D32 0.03941 -0.00003 -0.00119 -0.00120 -0.00238 0.03702 D33 -2.04397 -0.00001 -0.00093 -0.00108 -0.00201 -2.04598 D34 -3.13072 -0.00001 -0.00002 -0.00051 -0.00053 -3.13124 D35 -0.00825 0.00000 -0.00024 -0.00038 -0.00062 -0.00886 D36 -0.00420 0.00000 0.00019 0.00007 0.00026 -0.00395 D37 3.11827 0.00001 -0.00003 0.00020 0.00017 3.11844 D38 0.88445 0.00001 0.00021 0.00021 0.00042 0.88487 D39 -2.25083 0.00000 0.00037 0.00022 0.00058 -2.25024 D40 3.12303 0.00002 0.00074 0.00015 0.00089 3.12392 D41 -0.01225 0.00000 0.00090 0.00016 0.00106 -0.01119 D42 -1.05813 0.00002 0.00022 0.00009 0.00031 -1.05782 D43 2.08978 0.00000 0.00038 0.00009 0.00047 2.09025 D44 0.92310 0.00001 -0.00022 -0.00021 -0.00043 0.92267 D45 -1.08071 0.00000 0.00032 -0.00027 0.00005 -1.08066 D46 2.94296 0.00000 -0.00030 -0.00036 -0.00066 2.94230 D47 0.93915 0.00000 0.00024 -0.00042 -0.00019 0.93897 D48 -1.19420 0.00000 -0.00045 -0.00029 -0.00074 -1.19494 D49 3.08518 0.00000 0.00009 -0.00036 -0.00026 3.08491 D50 0.06057 -0.00001 -0.00042 0.00057 0.00015 0.06072 D51 -1.88373 0.00001 -0.00043 0.00068 0.00025 -1.88348 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006753 0.001800 NO RMS Displacement 0.001550 0.001200 NO Predicted change in Energy=-2.819276D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845478 0.473713 0.328879 2 6 0 -1.954024 1.298542 -0.575763 3 6 0 -0.509309 0.842293 -0.388136 4 6 0 -0.361984 -0.629941 -0.507254 5 6 0 -1.678372 -1.319106 -0.775354 6 6 0 -2.710671 -0.855782 0.198362 7 1 0 -3.533895 0.979529 0.988794 8 1 0 -2.100659 2.394439 -0.497290 9 1 0 -1.585108 -2.417667 -0.841621 10 1 0 -3.281662 -1.597867 0.742764 11 8 0 -1.126001 -0.802338 -3.361166 12 8 0 -2.351814 1.006107 -1.932835 13 16 0 -2.229247 -0.617490 -2.429211 14 6 0 0.479512 1.703930 -0.148031 15 1 0 0.336723 2.773081 -0.077447 16 1 0 1.510902 1.404416 -0.015546 17 6 0 0.791525 -1.295384 -0.408965 18 1 0 0.873492 -2.367507 -0.508692 19 1 0 1.743738 -0.813673 -0.238076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514400 0.000000 3 C 2.471365 1.526620 0.000000 4 C 2.843398 2.501667 1.484375 0.000000 5 C 2.407418 2.639678 2.487628 1.509869 0.000000 6 C 1.342671 2.410995 2.841379 2.462769 1.492793 7 H 1.079470 2.246241 3.326092 3.858701 3.440771 8 H 2.219572 1.108445 2.225638 3.488548 3.747808 9 H 3.364324 3.743927 3.462706 2.191757 1.104503 10 H 2.157082 3.448234 3.862545 3.320233 2.225517 11 O 4.266302 3.585776 3.453118 2.959435 2.694176 12 O 2.375394 1.444092 2.409928 2.944208 2.683263 13 S 3.029443 2.679962 3.042226 2.679691 1.879088 14 C 3.577210 2.503876 1.333355 2.506813 3.766795 15 H 3.946973 2.769496 2.130784 3.500498 4.614507 16 H 4.467984 3.511519 2.129802 2.808574 4.262200 17 C 4.111193 3.780783 2.502453 1.335312 2.497037 18 H 4.754450 4.630255 3.497069 2.132027 2.771690 19 H 4.799968 4.271877 2.800172 2.130792 3.500709 6 7 8 9 10 6 C 0.000000 7 H 2.161215 0.000000 8 H 3.379347 2.502914 0.000000 9 H 2.188136 4.323093 4.851878 0.000000 10 H 1.083095 2.601370 4.344078 2.461837 0.000000 11 O 3.896700 5.281586 4.401264 3.027899 4.703401 12 O 2.852615 3.151815 2.012793 3.674345 3.847614 13 S 2.681919 3.991908 3.580582 2.485155 3.482836 14 C 4.104800 4.233741 2.693709 4.661683 5.083484 15 H 4.746717 4.397201 2.502093 5.587599 5.733292 16 H 4.793321 5.161318 3.775659 4.987584 5.705909 17 C 3.581546 5.083131 4.689065 2.663662 4.243681 18 H 3.953664 5.733252 5.614431 2.481547 4.407243 19 H 4.475936 5.707380 5.013837 3.744099 5.179927 11 12 13 14 15 11 O 0.000000 12 O 2.610214 0.000000 13 S 1.455974 1.702198 0.000000 14 C 4.379872 3.418902 4.234400 0.000000 15 H 5.070107 3.713879 4.859112 1.080950 0.000000 16 H 4.797519 4.330730 4.889028 1.082140 1.804376 17 C 3.554643 4.183255 3.696755 3.026768 4.107208 18 H 3.818943 4.879759 4.046967 4.106324 5.186496 19 H 4.241370 4.791383 4.541384 2.818635 3.856202 16 17 18 19 16 H 0.000000 17 C 2.821560 0.000000 18 H 3.857056 1.079866 0.000000 19 H 2.241350 1.080721 1.801377 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 -0.144764 -1.911770 0.859962 2 6 0 -0.464393 -1.402203 -0.529853 3 6 0 -1.377853 -0.185180 -0.407326 4 6 0 -0.848585 0.824847 0.542984 5 6 0 0.459647 0.398534 1.164667 6 6 0 0.346807 -0.989340 1.702723 7 1 0 -0.300453 -2.956254 1.083729 8 1 0 -0.827147 -2.176245 -1.235486 9 1 0 0.851112 1.131426 1.892370 10 1 0 0.654082 -1.177234 2.724179 11 8 0 1.565142 1.512108 -1.025406 12 8 0 0.785082 -0.977173 -1.115996 13 16 0 1.630688 0.252765 -0.297656 14 6 0 -2.514169 -0.080806 -1.097057 15 1 0 -2.864398 -0.833404 -1.789436 16 1 0 -3.175152 0.773334 -1.029439 17 6 0 -1.432060 1.992523 0.824316 18 1 0 -1.021382 2.715220 1.513637 19 1 0 -2.357235 2.319805 0.371663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3579686 1.1205465 0.9684217 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 352.8293316268 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000180 -0.000910 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323583343064E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9991 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 -0.000018554 -0.000042814 0.000038926 2 6 -0.000048680 0.000015666 -0.000045487 3 6 0.000077520 0.000004282 0.000004255 4 6 -0.000022312 0.000008749 -0.000012102 5 6 0.000013494 -0.000021027 -0.000013046 6 6 -0.000006012 0.000006126 0.000069594 7 1 0.000010410 0.000008045 -0.000004360 8 1 -0.000004193 -0.000017296 0.000000451 9 1 0.000013038 0.000002451 -0.000005278 10 1 -0.000004726 0.000010579 -0.000023005 11 8 -0.000047324 -0.000030317 0.000042080 12 8 0.000007390 0.000029560 0.000043039 13 16 0.000041951 0.000040009 -0.000106382 14 6 0.000025567 -0.000087452 -0.000030453 15 1 -0.000003574 0.000031859 0.000003266 16 1 -0.000036749 0.000035358 0.000001156 17 6 0.000006685 0.000034257 0.000028701 18 1 0.000004986 -0.000010914 0.000000358 19 1 -0.000008916 -0.000017120 0.000008288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106382 RMS 0.000032476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058945 RMS 0.000016443 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 17 18 19 20 21 22 23 DE= -4.32D-07 DEPred=-2.82D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 8.21D-03 DXMaxT set to 7.50D-01 ITU= 0 0 1 1 1 1 1 1 -1 1 0 -1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00367 0.00888 0.01399 0.01745 0.01938 Eigenvalues --- 0.01943 0.01995 0.02215 0.02946 0.04430 Eigenvalues --- 0.04455 0.05389 0.06022 0.06636 0.07845 Eigenvalues --- 0.08568 0.09372 0.11038 0.12271 0.13768 Eigenvalues --- 0.14104 0.15837 0.15979 0.16036 0.16055 Eigenvalues --- 0.16370 0.16852 0.18693 0.21865 0.24988 Eigenvalues --- 0.25436 0.31088 0.32420 0.32542 0.32754 Eigenvalues --- 0.32860 0.34803 0.34945 0.34990 0.35069 Eigenvalues --- 0.38452 0.40195 0.41450 0.44654 0.47510 Eigenvalues --- 0.48858 0.56477 0.73545 0.77614 0.84050 Eigenvalues --- 0.89558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.79962074D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.72523 -2.51644 0.47591 0.57853 -0.26323 Iteration 1 RMS(Cart)= 0.00203092 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86180 0.00003 0.00010 -0.00004 0.00006 2.86186 R2 2.53728 -0.00002 -0.00004 0.00005 0.00002 2.53730 R3 2.03990 -0.00001 -0.00003 0.00002 -0.00001 2.03989 R4 2.88489 0.00004 0.00003 0.00001 0.00005 2.88494 R5 2.09466 -0.00002 -0.00012 0.00002 -0.00009 2.09456 R6 2.72894 -0.00003 0.00010 0.00001 0.00011 2.72904 R7 2.80506 -0.00002 0.00001 -0.00001 0.00000 2.80506 R8 2.51968 -0.00003 -0.00003 0.00003 0.00000 2.51967 R9 2.85324 0.00001 -0.00008 0.00001 -0.00006 2.85317 R10 2.52337 0.00000 0.00002 -0.00005 -0.00003 2.52334 R11 2.82097 0.00004 0.00004 -0.00001 0.00004 2.82101 R12 2.08721 0.00000 -0.00004 0.00000 -0.00004 2.08716 R13 3.55096 0.00005 0.00037 0.00004 0.00041 3.55137 R14 2.04675 -0.00002 -0.00006 0.00001 -0.00006 2.04670 R15 2.75139 -0.00006 0.00003 -0.00004 -0.00002 2.75138 R16 3.21669 0.00002 -0.00019 0.00001 -0.00018 3.21650 R17 2.04270 0.00003 0.00009 0.00003 0.00012 2.04282 R18 2.04495 -0.00004 -0.00013 -0.00001 -0.00014 2.04481 R19 2.04065 0.00001 0.00003 0.00001 0.00003 2.04068 R20 2.04227 -0.00001 -0.00006 -0.00001 -0.00007 2.04220 A1 2.00660 0.00000 0.00011 -0.00001 0.00011 2.00671 A2 2.07759 -0.00001 -0.00013 -0.00002 -0.00016 2.07743 A3 2.19868 0.00001 0.00002 0.00002 0.00005 2.19873 A4 1.89745 0.00000 0.00016 0.00014 0.00029 1.89774 A5 2.00240 0.00000 -0.00004 -0.00004 -0.00008 2.00232 A6 1.86389 0.00002 0.00010 -0.00004 0.00006 1.86395 A7 1.99541 0.00000 0.00024 -0.00007 0.00016 1.99557 A8 1.89195 -0.00001 -0.00040 -0.00005 -0.00045 1.89150 A9 1.80318 -0.00001 -0.00011 0.00006 -0.00006 1.80313 A10 1.96111 -0.00001 0.00002 0.00000 0.00002 1.96113 A11 2.13036 -0.00001 -0.00002 -0.00003 -0.00006 2.13031 A12 2.19171 0.00002 0.00000 0.00004 0.00003 2.19174 A13 1.96105 0.00001 0.00001 0.00001 0.00001 1.96106 A14 2.18230 -0.00001 -0.00005 0.00000 -0.00006 2.18224 A15 2.13976 0.00001 0.00006 0.00000 0.00006 2.13982 A16 1.92348 -0.00001 -0.00046 -0.00005 -0.00052 1.92297 A17 1.97253 0.00000 0.00031 -0.00008 0.00023 1.97277 A18 1.81466 0.00000 0.00023 0.00006 0.00030 1.81495 A19 1.98912 0.00000 0.00012 0.00004 0.00016 1.98928 A20 1.82914 0.00002 0.00031 -0.00004 0.00027 1.82941 A21 1.92125 0.00000 -0.00051 0.00008 -0.00043 1.92082 A22 2.02658 0.00000 -0.00010 -0.00001 -0.00011 2.02646 A23 2.18540 0.00000 -0.00001 0.00004 0.00003 2.18544 A24 2.07118 0.00000 0.00011 -0.00003 0.00008 2.07126 A25 2.03460 0.00001 0.00004 -0.00008 -0.00004 2.03457 A26 1.86902 -0.00002 -0.00018 -0.00004 -0.00022 1.86880 A27 1.69168 -0.00002 -0.00002 0.00004 0.00003 1.69171 A28 1.94154 0.00004 0.00002 0.00015 0.00016 1.94171 A29 2.15671 -0.00002 -0.00012 -0.00001 -0.00013 2.15657 A30 2.15317 0.00003 0.00007 0.00010 0.00016 2.15334 A31 1.97324 -0.00002 0.00005 -0.00008 -0.00003 1.97321 A32 2.15741 0.00000 -0.00007 0.00002 -0.00005 2.15736 A33 2.15393 0.00001 0.00011 -0.00002 0.00009 2.15402 A34 1.97171 -0.00001 -0.00003 0.00000 -0.00004 1.97167 D1 -0.92832 -0.00001 0.00023 -0.00002 0.00021 -0.92811 D2 3.09616 0.00000 -0.00020 0.00000 -0.00020 3.09596 D3 1.10966 -0.00001 -0.00010 -0.00003 -0.00013 1.10953 D4 2.23843 0.00000 0.00019 0.00010 0.00029 2.23871 D5 -0.02028 0.00000 -0.00024 0.00011 -0.00013 -0.02040 D6 -2.00678 0.00000 -0.00014 0.00008 -0.00005 -2.00684 D7 0.03554 0.00000 0.00002 0.00022 0.00024 0.03578 D8 -3.11301 0.00001 0.00015 0.00016 0.00031 -3.11270 D9 -3.13322 0.00000 0.00005 0.00010 0.00015 -3.13307 D10 0.00141 0.00001 0.00019 0.00003 0.00022 0.00163 D11 0.88317 0.00000 -0.00131 -0.00047 -0.00178 0.88139 D12 -2.26029 0.00000 -0.00133 -0.00075 -0.00208 -2.26237 D13 -3.13744 -0.00001 -0.00103 -0.00047 -0.00150 -3.13894 D14 0.00228 0.00000 -0.00106 -0.00075 -0.00181 0.00047 D15 -1.13676 -0.00002 -0.00130 -0.00047 -0.00177 -1.13853 D16 2.00296 -0.00002 -0.00132 -0.00075 -0.00207 2.00089 D17 -1.04170 0.00000 -0.00019 -0.00026 -0.00045 -1.04215 D18 0.99992 0.00001 -0.00016 -0.00015 -0.00030 0.99962 D19 3.12330 0.00000 -0.00013 -0.00023 -0.00036 3.12294 D20 -0.00704 0.00001 0.00184 0.00066 0.00250 -0.00454 D21 3.12153 0.00002 0.00301 0.00060 0.00362 3.12515 D22 3.13650 0.00001 0.00187 0.00095 0.00282 3.13932 D23 -0.01811 0.00002 0.00304 0.00090 0.00393 -0.01418 D24 -0.00906 0.00000 -0.00001 0.00035 0.00035 -0.00871 D25 -3.13729 0.00000 0.00020 0.00016 0.00036 -3.13693 D26 3.13041 0.00000 -0.00004 0.00003 0.00000 3.13041 D27 0.00218 0.00000 0.00017 -0.00016 0.00001 0.00219 D28 -0.86912 -0.00002 -0.00154 -0.00042 -0.00197 -0.87109 D29 -3.11722 -0.00001 -0.00157 -0.00037 -0.00193 -3.11916 D30 1.08296 -0.00001 -0.00126 -0.00046 -0.00172 1.08124 D31 2.28512 -0.00002 -0.00268 -0.00037 -0.00305 2.28207 D32 0.03702 -0.00001 -0.00270 -0.00031 -0.00302 0.03400 D33 -2.04598 -0.00001 -0.00240 -0.00041 -0.00281 -2.04879 D34 -3.13124 0.00000 -0.00076 0.00031 -0.00045 -3.13170 D35 -0.00886 0.00001 -0.00069 0.00029 -0.00040 -0.00926 D36 -0.00395 0.00000 0.00052 0.00025 0.00078 -0.00317 D37 3.11844 0.00001 0.00059 0.00024 0.00083 3.11926 D38 0.88487 0.00001 0.00048 -0.00008 0.00039 0.88526 D39 -2.25024 0.00000 0.00035 -0.00002 0.00033 -2.24991 D40 3.12392 0.00000 0.00061 -0.00021 0.00040 3.12432 D41 -0.01119 -0.00001 0.00048 -0.00015 0.00034 -0.01086 D42 -1.05782 0.00001 0.00025 -0.00011 0.00014 -1.05768 D43 2.09025 0.00000 0.00013 -0.00005 0.00008 2.09033 D44 0.92267 0.00002 -0.00012 0.00007 -0.00005 0.92262 D45 -1.08066 0.00000 -0.00008 -0.00009 -0.00017 -1.08084 D46 2.94230 0.00002 -0.00041 0.00002 -0.00039 2.94191 D47 0.93897 -0.00001 -0.00037 -0.00014 -0.00051 0.93845 D48 -1.19494 0.00002 -0.00036 0.00009 -0.00027 -1.19522 D49 3.08491 0.00000 -0.00033 -0.00007 -0.00040 3.08451 D50 0.06072 0.00000 0.00042 0.00028 0.00070 0.06142 D51 -1.88348 0.00002 0.00063 0.00026 0.00089 -1.88258 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008591 0.001800 NO RMS Displacement 0.002031 0.001200 NO Predicted change in Energy=-1.166473D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845166 0.472762 0.329619 2 6 0 -1.954196 1.298484 -0.574735 3 6 0 -0.509237 0.842253 -0.388754 4 6 0 -0.362132 -0.630062 -0.507147 5 6 0 -1.678344 -1.319005 -0.776484 6 6 0 -2.710432 -0.856634 0.197937 7 1 0 -3.533286 0.978080 0.990218 8 1 0 -2.101063 2.394230 -0.495292 9 1 0 -1.585197 -2.417465 -0.844204 10 1 0 -3.281315 -1.599168 0.741779 11 8 0 -1.125592 -0.799583 -3.361643 12 8 0 -2.352470 1.007154 -1.931963 13 16 0 -2.229201 -0.615804 -2.429919 14 6 0 0.479962 1.704064 -0.150849 15 1 0 0.337120 2.773304 -0.080759 16 1 0 1.511550 1.404844 -0.019861 17 6 0 0.790955 -1.295784 -0.406072 18 1 0 0.872741 -2.368019 -0.504930 19 1 0 1.742971 -0.814359 -0.233529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514431 0.000000 3 C 2.471669 1.526644 0.000000 4 C 2.842860 2.501704 1.484375 0.000000 5 C 2.407357 2.639706 2.487607 1.509835 0.000000 6 C 1.342679 2.411109 2.841775 2.462314 1.492812 7 H 1.079466 2.246166 3.326392 3.858035 3.440734 8 H 2.219506 1.108395 2.225734 3.488604 3.747783 9 H 3.364342 3.743935 3.462786 2.191873 1.104480 10 H 2.157080 3.448310 3.863037 3.319730 2.225562 11 O 4.266288 3.585432 3.451607 2.959689 2.694138 12 O 2.375516 1.444148 2.409605 2.944829 2.683392 13 S 3.029759 2.679895 3.041474 2.680150 1.879304 14 C 3.578189 2.503857 1.333354 2.506834 3.766784 15 H 3.948145 2.769339 2.130760 3.500523 4.614448 16 H 4.468992 3.511495 2.129829 2.808732 4.262307 17 C 4.109790 3.780811 2.502400 1.335295 2.497035 18 H 4.752825 4.630302 3.497029 2.131998 2.771680 19 H 4.798418 4.271951 2.800160 2.130796 3.500695 6 7 8 9 10 6 C 0.000000 7 H 2.161244 0.000000 8 H 3.379351 2.502695 0.000000 9 H 2.188242 4.323179 4.851831 0.000000 10 H 1.083064 2.601427 4.344026 2.462065 0.000000 11 O 3.896868 5.281644 4.400903 3.027587 4.703674 12 O 2.852773 3.151874 2.012761 3.674227 3.847670 13 S 2.682388 3.992298 3.580433 2.484998 3.483334 14 C 4.105782 4.235003 2.693819 4.661827 5.084814 15 H 4.747810 4.398849 2.502054 5.587686 5.734820 16 H 4.794460 5.162631 3.775698 4.987928 5.707516 17 C 3.580138 5.081255 4.689129 2.663874 4.241814 18 H 3.951890 5.731049 5.614501 2.481736 4.404724 19 H 4.474455 5.705198 5.013996 3.744273 5.177895 11 12 13 14 15 11 O 0.000000 12 O 2.610270 0.000000 13 S 1.455966 1.702101 0.000000 14 C 4.376672 3.417707 4.232673 0.000000 15 H 5.066483 3.712161 4.857017 1.081014 0.000000 16 H 4.793905 4.329543 4.887189 1.082065 1.804350 17 C 3.557354 4.184852 3.698604 3.026706 4.107223 18 H 3.822845 4.881619 4.049431 4.106277 5.186523 19 H 4.244287 4.793247 4.543314 2.818596 3.856304 16 17 18 19 16 H 0.000000 17 C 2.821668 0.000000 18 H 3.857183 1.079884 0.000000 19 H 2.241443 1.080683 1.801338 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 -0.141960 -1.911328 0.861366 2 6 0 -0.461681 -1.403367 -0.529049 3 6 0 -1.376700 -0.187298 -0.408393 4 6 0 -0.850422 0.823360 0.542906 5 6 0 0.458743 0.400072 1.164608 6 6 0 0.347926 -0.987588 1.703687 7 1 0 -0.296256 -2.955879 1.085758 8 1 0 -0.822797 -2.178576 -1.234163 9 1 0 0.849193 1.134160 1.891615 10 1 0 0.655221 -1.174319 2.725318 11 8 0 1.562131 1.514229 -1.026184 12 8 0 0.787440 -0.976850 -1.115005 13 16 0 1.630334 0.255480 -0.297668 14 6 0 -2.511575 -0.084090 -1.100664 15 1 0 -2.859483 -0.837263 -1.793687 16 1 0 -3.173540 0.769332 -1.034808 17 6 0 -1.437786 1.988666 0.825889 18 1 0 -1.029447 2.711754 1.516216 19 1 0 -2.364067 2.313525 0.373840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575665 1.1203140 0.9688594 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 352.8285633838 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 0.000259 -0.000921 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587126545E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9991 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 -0.000003319 -0.000027021 0.000012204 2 6 -0.000034509 -0.000032197 -0.000061201 3 6 0.000055066 0.000016476 0.000029377 4 6 -0.000008333 0.000015320 0.000007829 5 6 -0.000034196 0.000001321 -0.000061093 6 6 -0.000007603 0.000031543 0.000022047 7 1 0.000005056 0.000002507 -0.000001204 8 1 0.000004395 0.000002616 0.000010297 9 1 0.000023639 -0.000001200 0.000013133 10 1 -0.000004707 0.000001304 -0.000013743 11 8 -0.000045198 -0.000027900 0.000031960 12 8 -0.000017092 0.000028486 0.000051959 13 16 0.000064079 0.000014732 -0.000029208 14 6 -0.000012787 -0.000043882 -0.000026168 15 1 0.000002883 0.000009514 0.000001140 16 1 -0.000007104 0.000018885 0.000001623 17 6 0.000011450 0.000000054 0.000004100 18 1 0.000004995 -0.000004334 0.000000175 19 1 0.000003285 -0.000006222 0.000006772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064079 RMS 0.000024900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051191 RMS 0.000011753 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 17 18 19 20 21 22 23 24 DE= -3.78D-07 DEPred=-1.17D-07 R= 3.24D+00 Trust test= 3.24D+00 RLast= 1.03D-02 DXMaxT set to 7.50D-01 ITU= 0 0 0 1 1 1 1 1 1 -1 1 0 -1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00252 0.00890 0.01371 0.01749 0.01860 Eigenvalues --- 0.01953 0.01993 0.02104 0.02933 0.04372 Eigenvalues --- 0.04448 0.05436 0.05954 0.06452 0.08052 Eigenvalues --- 0.08651 0.09283 0.11329 0.12309 0.13278 Eigenvalues --- 0.13892 0.15216 0.15950 0.16012 0.16056 Eigenvalues --- 0.16105 0.16440 0.18592 0.21882 0.24548 Eigenvalues --- 0.25365 0.30291 0.32233 0.32502 0.32623 Eigenvalues --- 0.32775 0.34763 0.34933 0.34969 0.35017 Eigenvalues --- 0.38328 0.40261 0.41382 0.44685 0.48066 Eigenvalues --- 0.51191 0.55121 0.74154 0.77687 0.83317 Eigenvalues --- 0.88755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.29090259D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.98904 -1.63111 0.68784 0.02200 -0.06777 Iteration 1 RMS(Cart)= 0.00137938 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86186 0.00000 0.00003 -0.00001 0.00001 2.86187 R2 2.53730 -0.00003 0.00001 -0.00007 -0.00005 2.53724 R3 2.03989 0.00000 -0.00001 0.00000 -0.00001 2.03988 R4 2.88494 0.00003 0.00007 0.00001 0.00007 2.88501 R5 2.09456 0.00000 -0.00005 0.00004 -0.00002 2.09455 R6 2.72904 -0.00004 0.00003 -0.00006 -0.00004 2.72901 R7 2.80506 0.00000 -0.00002 -0.00001 -0.00003 2.80503 R8 2.51967 -0.00003 -0.00006 0.00002 -0.00004 2.51963 R9 2.85317 0.00002 0.00001 0.00002 0.00003 2.85320 R10 2.52334 0.00002 -0.00002 0.00004 0.00002 2.52336 R11 2.82101 0.00002 0.00005 -0.00002 0.00004 2.82104 R12 2.08716 0.00000 -0.00001 0.00000 -0.00001 2.08715 R13 3.55137 -0.00002 0.00010 0.00000 0.00010 3.55147 R14 2.04670 -0.00001 -0.00005 0.00001 -0.00004 2.04666 R15 2.75138 -0.00005 -0.00006 -0.00002 -0.00008 2.75130 R16 3.21650 0.00002 -0.00008 0.00002 -0.00006 3.21645 R17 2.04282 0.00001 0.00010 -0.00002 0.00009 2.04291 R18 2.04481 -0.00001 -0.00011 0.00003 -0.00008 2.04472 R19 2.04068 0.00000 0.00003 -0.00001 0.00002 2.04071 R20 2.04220 0.00000 -0.00004 0.00001 -0.00002 2.04217 A1 2.00671 0.00000 0.00001 0.00001 0.00002 2.00673 A2 2.07743 0.00000 -0.00012 0.00003 -0.00008 2.07735 A3 2.19873 0.00001 0.00010 -0.00004 0.00006 2.19879 A4 1.89774 0.00001 0.00013 0.00009 0.00022 1.89797 A5 2.00232 0.00000 -0.00002 -0.00006 -0.00007 2.00225 A6 1.86395 0.00000 -0.00005 0.00001 -0.00004 1.86392 A7 1.99557 -0.00001 0.00003 -0.00006 -0.00003 1.99554 A8 1.89150 0.00001 -0.00011 -0.00006 -0.00016 1.89133 A9 1.80313 0.00000 -0.00002 0.00008 0.00006 1.80319 A10 1.96113 -0.00001 -0.00002 -0.00002 -0.00004 1.96110 A11 2.13031 -0.00001 -0.00007 0.00001 -0.00006 2.13024 A12 2.19174 0.00002 0.00010 0.00000 0.00010 2.19184 A13 1.96106 -0.00001 0.00001 -0.00001 0.00000 1.96106 A14 2.18224 0.00000 -0.00004 0.00002 -0.00002 2.18221 A15 2.13982 0.00000 0.00004 -0.00001 0.00003 2.13985 A16 1.92297 0.00000 -0.00033 0.00001 -0.00032 1.92265 A17 1.97277 -0.00001 0.00000 -0.00008 -0.00008 1.97268 A18 1.81495 0.00001 0.00016 0.00008 0.00024 1.81519 A19 1.98928 0.00000 0.00004 0.00004 0.00009 1.98937 A20 1.82941 0.00000 0.00023 -0.00009 0.00014 1.82955 A21 1.92082 0.00001 -0.00008 0.00004 -0.00004 1.92078 A22 2.02646 0.00001 -0.00005 0.00000 -0.00006 2.02641 A23 2.18544 0.00000 0.00006 -0.00001 0.00005 2.18549 A24 2.07126 -0.00001 0.00000 0.00001 0.00001 2.07127 A25 2.03457 0.00000 0.00001 -0.00004 -0.00003 2.03453 A26 1.86880 -0.00001 -0.00018 0.00000 -0.00018 1.86862 A27 1.69171 -0.00001 -0.00003 0.00002 -0.00002 1.69169 A28 1.94171 0.00003 0.00035 0.00011 0.00046 1.94217 A29 2.15657 -0.00001 -0.00012 0.00004 -0.00008 2.15649 A30 2.15334 0.00002 0.00024 -0.00003 0.00021 2.15354 A31 1.97321 -0.00001 -0.00012 -0.00001 -0.00012 1.97309 A32 2.15736 0.00000 -0.00003 0.00002 -0.00001 2.15735 A33 2.15402 0.00001 0.00008 -0.00002 0.00006 2.15408 A34 1.97167 -0.00001 -0.00005 0.00000 -0.00005 1.97162 D1 -0.92811 -0.00001 -0.00009 0.00007 -0.00003 -0.92813 D2 3.09596 0.00000 -0.00024 0.00012 -0.00011 3.09585 D3 1.10953 0.00000 -0.00017 0.00005 -0.00012 1.10940 D4 2.23871 -0.00001 0.00001 0.00007 0.00008 2.23879 D5 -0.02040 0.00000 -0.00013 0.00012 -0.00001 -0.02041 D6 -2.00684 0.00001 -0.00007 0.00005 -0.00002 -2.00686 D7 0.03578 0.00000 0.00035 -0.00001 0.00034 0.03612 D8 -3.11270 0.00001 0.00039 0.00002 0.00041 -3.11229 D9 -3.13307 0.00000 0.00023 -0.00001 0.00022 -3.13285 D10 0.00163 0.00000 0.00028 0.00002 0.00030 0.00193 D11 0.88139 0.00000 -0.00096 -0.00018 -0.00114 0.88025 D12 -2.26237 0.00000 -0.00115 -0.00047 -0.00162 -2.26400 D13 -3.13894 -0.00001 -0.00085 -0.00023 -0.00108 -3.14002 D14 0.00047 -0.00001 -0.00103 -0.00052 -0.00156 -0.00108 D15 -1.13853 -0.00001 -0.00092 -0.00021 -0.00113 -1.13966 D16 2.00089 -0.00001 -0.00111 -0.00050 -0.00161 1.99928 D17 -1.04215 -0.00001 -0.00063 0.00011 -0.00052 -1.04268 D18 0.99962 0.00000 -0.00055 0.00019 -0.00036 0.99925 D19 3.12294 0.00000 -0.00058 0.00013 -0.00045 3.12249 D20 -0.00454 0.00001 0.00151 0.00019 0.00170 -0.00284 D21 3.12515 0.00001 0.00209 0.00016 0.00225 3.12740 D22 3.13932 0.00001 0.00171 0.00049 0.00220 3.14151 D23 -0.01418 0.00001 0.00229 0.00046 0.00275 -0.01143 D24 -0.00871 0.00000 0.00011 0.00025 0.00036 -0.00835 D25 -3.13693 0.00000 0.00013 0.00020 0.00033 -3.13660 D26 3.13041 0.00000 -0.00011 -0.00008 -0.00018 3.13022 D27 0.00219 0.00000 -0.00009 -0.00012 -0.00021 0.00198 D28 -0.87109 0.00000 -0.00119 -0.00011 -0.00130 -0.87239 D29 -3.11916 0.00000 -0.00098 -0.00011 -0.00108 -3.12024 D30 1.08124 0.00000 -0.00098 -0.00017 -0.00115 1.08009 D31 2.28207 -0.00001 -0.00175 -0.00008 -0.00183 2.28024 D32 0.03400 0.00000 -0.00154 -0.00008 -0.00162 0.03238 D33 -2.04879 0.00000 -0.00154 -0.00014 -0.00169 -2.05047 D34 -3.13170 0.00000 -0.00012 0.00000 -0.00012 -3.13182 D35 -0.00926 0.00001 0.00000 0.00001 0.00000 -0.00926 D36 -0.00317 0.00000 0.00052 -0.00003 0.00049 -0.00268 D37 3.11926 0.00001 0.00063 -0.00002 0.00061 3.11987 D38 0.88526 0.00001 0.00013 0.00000 0.00014 0.88540 D39 -2.24991 0.00000 0.00009 -0.00002 0.00006 -2.24985 D40 3.12432 -0.00001 -0.00011 -0.00006 -0.00017 3.12415 D41 -0.01086 -0.00001 -0.00016 -0.00009 -0.00025 -0.01110 D42 -1.05768 0.00000 -0.00003 -0.00004 -0.00008 -1.05776 D43 2.09033 -0.00001 -0.00008 -0.00007 -0.00015 2.09018 D44 0.92262 0.00002 -0.00004 0.00026 0.00022 0.92284 D45 -1.08084 -0.00001 -0.00035 0.00013 -0.00022 -1.08106 D46 2.94191 0.00002 -0.00024 0.00026 0.00002 2.94194 D47 0.93845 -0.00001 -0.00055 0.00014 -0.00042 0.93804 D48 -1.19522 0.00002 -0.00009 0.00028 0.00020 -1.19502 D49 3.08451 0.00000 -0.00040 0.00016 -0.00024 3.08427 D50 0.06142 0.00000 0.00083 -0.00016 0.00067 0.06209 D51 -1.88258 0.00001 0.00095 -0.00020 0.00075 -1.88184 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005946 0.001800 NO RMS Displacement 0.001379 0.001200 NO Predicted change in Energy=-7.325460D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844991 0.472117 0.330143 2 6 0 -1.954294 1.298411 -0.573968 3 6 0 -0.509152 0.842218 -0.389015 4 6 0 -0.362228 -0.630133 -0.506969 5 6 0 -1.678353 -1.318893 -0.777274 6 6 0 -2.710403 -0.857172 0.197527 7 1 0 -3.532884 0.977095 0.991229 8 1 0 -2.101207 2.394085 -0.493749 9 1 0 -1.585085 -2.417288 -0.845749 10 1 0 -3.281361 -1.600053 0.740775 11 8 0 -1.125322 -0.798025 -3.361914 12 8 0 -2.352987 1.007877 -1.931224 13 16 0 -2.229085 -0.614638 -2.430362 14 6 0 0.480274 1.704203 -0.152808 15 1 0 0.337367 2.773510 -0.083180 16 1 0 1.512048 1.405336 -0.022843 17 6 0 0.790588 -1.296086 -0.404177 18 1 0 0.872263 -2.368376 -0.502644 19 1 0 1.742480 -0.814896 -0.230383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514438 0.000000 3 C 2.471904 1.526681 0.000000 4 C 2.842503 2.501688 1.484357 0.000000 5 C 2.407309 2.639651 2.487605 1.509848 0.000000 6 C 1.342651 2.411109 2.842088 2.462069 1.492832 7 H 1.079460 2.246115 3.326593 3.857569 3.440705 8 H 2.219454 1.108386 2.225736 3.488569 3.747719 9 H 3.364335 3.743876 3.462748 2.191821 1.104473 10 H 2.157064 3.448297 3.863451 3.319480 2.225569 11 O 4.266358 3.585371 3.450826 2.959935 2.693977 12 O 2.375476 1.444129 2.409478 2.945284 2.683392 13 S 3.029978 2.679826 3.041003 2.680454 1.879357 14 C 3.578920 2.503830 1.333332 2.506863 3.766794 15 H 3.949007 2.769206 2.130732 3.500545 4.614397 16 H 4.469820 3.511509 2.129890 2.808989 4.262540 17 C 4.108917 3.780822 2.502378 1.335307 2.497077 18 H 4.751833 4.630318 3.497018 2.132013 2.771729 19 H 4.797446 4.272032 2.800185 2.130830 3.500744 6 7 8 9 10 6 C 0.000000 7 H 2.161244 0.000000 8 H 3.379298 2.502542 0.000000 9 H 2.188316 4.323222 4.851763 0.000000 10 H 1.083044 2.601478 4.343956 2.462170 0.000000 11 O 3.896870 5.281786 4.400942 3.027290 4.703596 12 O 2.852671 3.151798 2.012784 3.674192 3.847435 13 S 2.682590 3.992592 3.580396 2.485012 3.483452 14 C 4.106555 4.235911 2.693738 4.661820 5.085912 15 H 4.748637 4.400035 2.501835 5.587641 5.736040 16 H 4.795476 5.163629 3.775578 4.988173 5.708962 17 C 3.579333 5.080050 4.689121 2.663814 4.240764 18 H 3.950882 5.729673 5.614503 2.481668 4.403295 19 H 4.473596 5.703774 5.014066 3.744200 5.176737 11 12 13 14 15 11 O 0.000000 12 O 2.610617 0.000000 13 S 1.455923 1.702071 0.000000 14 C 4.374637 3.416870 4.231418 0.000000 15 H 5.064131 3.710894 4.855460 1.081059 0.000000 16 H 4.791651 4.328786 4.885951 1.082021 1.804277 17 C 3.559071 4.185950 3.699759 3.026749 4.107318 18 H 3.825150 4.882844 4.050933 4.106329 5.186623 19 H 4.246300 4.794603 4.544595 2.818694 3.856510 16 17 18 19 16 H 0.000000 17 C 2.821985 0.000000 18 H 3.857517 1.079895 0.000000 19 H 2.241785 1.080670 1.801307 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 -0.140085 -1.911049 0.862328 2 6 0 -0.460014 -1.404119 -0.528424 3 6 0 -1.376076 -0.188675 -0.408917 4 6 0 -0.851625 0.822363 0.542960 5 6 0 0.458291 0.401050 1.164456 6 6 0 0.348939 -0.986489 1.704204 7 1 0 -0.293516 -2.955625 1.087169 8 1 0 -0.820296 -2.180081 -1.233122 9 1 0 0.847888 1.135977 1.891062 10 1 0 0.656579 -1.172445 2.725851 11 8 0 1.560195 1.515716 -1.026625 12 8 0 0.788834 -0.976799 -1.114330 13 16 0 1.630005 0.257245 -0.297866 14 6 0 -2.509896 -0.086151 -1.102974 15 1 0 -2.856244 -0.839664 -1.796481 16 1 0 -3.172550 0.766777 -1.038380 17 6 0 -1.441405 1.986196 0.827029 18 1 0 -1.034427 2.709596 1.517852 19 1 0 -2.368527 2.309451 0.375587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572833 1.1201921 0.9691272 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 352.8279748346 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 0.000132 -0.000593 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588536380E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9991 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 -0.000001159 0.000012736 0.000005350 2 6 -0.000010967 -0.000027351 -0.000036466 3 6 0.000014858 0.000010369 0.000018216 4 6 0.000018659 0.000002122 0.000013001 5 6 -0.000031888 0.000010017 -0.000057727 6 6 -0.000003838 0.000000614 -0.000005014 7 1 -0.000001519 0.000000136 0.000000818 8 1 0.000004030 0.000007471 0.000009880 9 1 0.000014109 -0.000003471 0.000011269 10 1 -0.000003633 -0.000004848 -0.000002428 11 8 -0.000018598 -0.000012962 0.000009533 12 8 -0.000011804 0.000015631 0.000023245 13 16 0.000035161 -0.000005572 0.000022537 14 6 -0.000014947 0.000003223 -0.000010810 15 1 0.000003772 -0.000004431 0.000000216 16 1 0.000006915 0.000000195 0.000000412 17 6 -0.000005756 -0.000005746 -0.000003802 18 1 0.000002088 0.000001303 0.000000497 19 1 0.000004517 0.000000563 0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057727 RMS 0.000014786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037197 RMS 0.000006546 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.41D-07 DEPred=-7.33D-08 R= 1.92D+00 Trust test= 1.92D+00 RLast= 7.00D-03 DXMaxT set to 7.50D-01 ITU= 0 0 0 0 1 1 1 1 1 1 -1 1 0 -1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00230 0.00867 0.01466 0.01751 0.01806 Eigenvalues --- 0.01956 0.01994 0.02012 0.02832 0.04331 Eigenvalues --- 0.04447 0.05407 0.05501 0.06090 0.07367 Eigenvalues --- 0.08425 0.09271 0.11314 0.12235 0.12850 Eigenvalues --- 0.13880 0.15199 0.15951 0.16022 0.16056 Eigenvalues --- 0.16128 0.16463 0.18433 0.21867 0.24520 Eigenvalues --- 0.25267 0.30787 0.32384 0.32587 0.32746 Eigenvalues --- 0.32777 0.34819 0.34926 0.35000 0.35050 Eigenvalues --- 0.38416 0.40466 0.41397 0.44694 0.48032 Eigenvalues --- 0.48927 0.56633 0.73908 0.76517 0.82535 Eigenvalues --- 0.86773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-9.90192224D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.78571 -1.15608 0.33435 0.10087 -0.06485 Iteration 1 RMS(Cart)= 0.00039969 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 0.00000 -0.00001 0.00001 0.00000 2.86187 R2 2.53724 0.00000 -0.00004 0.00007 0.00003 2.53727 R3 2.03988 0.00000 0.00000 0.00001 0.00001 2.03989 R4 2.88501 0.00001 0.00003 0.00001 0.00004 2.88505 R5 2.09455 0.00001 0.00002 0.00001 0.00003 2.09458 R6 2.72901 -0.00002 -0.00006 -0.00003 -0.00008 2.72893 R7 2.80503 0.00001 -0.00003 0.00002 -0.00001 2.80502 R8 2.51963 -0.00001 -0.00003 0.00001 -0.00002 2.51961 R9 2.85320 0.00002 0.00004 0.00002 0.00007 2.85326 R10 2.52336 0.00000 0.00003 -0.00003 -0.00001 2.52336 R11 2.82104 0.00000 0.00001 0.00001 0.00002 2.82106 R12 2.08715 0.00000 0.00000 0.00001 0.00001 2.08717 R13 3.55147 -0.00004 -0.00007 -0.00003 -0.00010 3.55137 R14 2.04666 0.00000 0.00000 0.00002 0.00001 2.04667 R15 2.75130 -0.00002 -0.00005 0.00000 -0.00005 2.75124 R16 3.21645 0.00001 0.00003 0.00000 0.00003 3.21647 R17 2.04291 0.00000 0.00001 -0.00001 0.00000 2.04291 R18 2.04472 0.00001 0.00000 0.00002 0.00001 2.04474 R19 2.04071 0.00000 0.00000 -0.00001 0.00000 2.04070 R20 2.04217 0.00000 0.00001 0.00000 0.00001 2.04218 A1 2.00673 -0.00001 -0.00002 -0.00002 -0.00004 2.00670 A2 2.07735 0.00000 0.00000 0.00001 0.00001 2.07736 A3 2.19879 0.00000 0.00002 0.00001 0.00002 2.19881 A4 1.89797 0.00001 0.00010 0.00000 0.00010 1.89806 A5 2.00225 0.00000 -0.00003 -0.00004 -0.00007 2.00218 A6 1.86392 0.00000 -0.00007 0.00004 -0.00003 1.86389 A7 1.99554 -0.00001 -0.00009 -0.00002 -0.00010 1.99544 A8 1.89133 0.00001 0.00001 0.00000 0.00000 1.89134 A9 1.80319 0.00000 0.00008 0.00002 0.00010 1.80329 A10 1.96110 0.00000 -0.00003 0.00000 -0.00003 1.96106 A11 2.13024 0.00000 -0.00003 0.00002 -0.00001 2.13024 A12 2.19184 0.00000 0.00006 -0.00001 0.00004 2.19188 A13 1.96106 -0.00001 0.00000 -0.00001 -0.00001 1.96105 A14 2.18221 0.00001 0.00001 0.00001 0.00002 2.18223 A15 2.13985 0.00000 0.00000 -0.00001 -0.00001 2.13984 A16 1.92265 0.00000 -0.00004 -0.00001 -0.00005 1.92260 A17 1.97268 -0.00001 -0.00014 -0.00002 -0.00016 1.97252 A18 1.81519 0.00001 0.00007 0.00005 0.00012 1.81531 A19 1.98937 0.00000 0.00002 0.00000 0.00001 1.98938 A20 1.82955 -0.00001 -0.00001 -0.00003 -0.00003 1.82952 A21 1.92078 0.00001 0.00012 0.00002 0.00013 1.92091 A22 2.02641 0.00000 0.00000 -0.00001 -0.00001 2.02640 A23 2.18549 0.00000 0.00002 0.00002 0.00004 2.18552 A24 2.07127 0.00000 -0.00002 0.00000 -0.00003 2.07125 A25 2.03453 0.00000 -0.00001 -0.00002 -0.00003 2.03451 A26 1.86862 0.00000 -0.00004 -0.00001 -0.00005 1.86857 A27 1.69169 0.00001 -0.00002 0.00002 0.00000 1.69170 A28 1.94217 0.00001 0.00027 0.00003 0.00030 1.94247 A29 2.15649 0.00000 -0.00002 0.00004 0.00002 2.15651 A30 2.15354 0.00000 0.00009 -0.00005 0.00004 2.15358 A31 1.97309 0.00000 -0.00008 0.00002 -0.00006 1.97303 A32 2.15735 0.00000 0.00001 0.00002 0.00002 2.15737 A33 2.15408 0.00000 0.00002 -0.00002 0.00000 2.15408 A34 1.97162 0.00000 -0.00003 0.00000 -0.00002 1.97160 D1 -0.92813 0.00000 -0.00006 -0.00004 -0.00010 -0.92823 D2 3.09585 0.00000 0.00000 0.00001 0.00001 3.09586 D3 1.10940 0.00000 -0.00004 -0.00002 -0.00006 1.10934 D4 2.23879 0.00000 -0.00001 0.00001 0.00000 2.23880 D5 -0.02041 0.00000 0.00005 0.00006 0.00012 -0.02030 D6 -2.00686 0.00000 0.00001 0.00003 0.00004 -2.00681 D7 0.03612 0.00000 0.00018 0.00003 0.00020 0.03632 D8 -3.11229 0.00000 0.00018 0.00004 0.00022 -3.11207 D9 -3.13285 0.00000 0.00012 -0.00003 0.00009 -3.13276 D10 0.00193 0.00000 0.00012 -0.00002 0.00010 0.00204 D11 0.88025 0.00000 -0.00029 0.00000 -0.00029 0.87996 D12 -2.26400 0.00000 -0.00056 -0.00005 -0.00061 -2.26461 D13 -3.14002 0.00000 -0.00031 -0.00007 -0.00038 -3.14040 D14 -0.00108 -0.00001 -0.00059 -0.00011 -0.00070 -0.00178 D15 -1.13966 0.00000 -0.00026 -0.00005 -0.00031 -1.13997 D16 1.99928 0.00000 -0.00054 -0.00010 -0.00063 1.99865 D17 -1.04268 -0.00001 -0.00025 0.00006 -0.00019 -1.04286 D18 0.99925 0.00000 -0.00017 0.00008 -0.00009 0.99917 D19 3.12249 0.00000 -0.00023 0.00008 -0.00015 3.12234 D20 -0.00284 0.00000 0.00044 0.00005 0.00048 -0.00236 D21 3.12740 0.00000 0.00044 0.00003 0.00047 3.12787 D22 3.14151 0.00001 0.00072 0.00010 0.00082 -3.14085 D23 -0.01143 0.00000 0.00072 0.00008 0.00080 -0.01062 D24 -0.00835 0.00000 0.00017 0.00005 0.00021 -0.00814 D25 -3.13660 0.00000 0.00015 0.00003 0.00018 -3.13642 D26 3.13022 0.00000 -0.00015 -0.00001 -0.00015 3.13007 D27 0.00198 0.00000 -0.00017 -0.00002 -0.00019 0.00180 D28 -0.87239 0.00000 -0.00028 -0.00006 -0.00035 -0.87273 D29 -3.12024 0.00000 -0.00016 -0.00003 -0.00019 -3.12043 D30 1.08009 0.00000 -0.00027 -0.00007 -0.00034 1.07975 D31 2.28024 0.00000 -0.00028 -0.00005 -0.00033 2.27991 D32 0.03238 0.00001 -0.00016 -0.00001 -0.00018 0.03221 D33 -2.05047 0.00000 -0.00027 -0.00006 -0.00033 -2.05080 D34 -3.13182 0.00000 0.00009 -0.00004 0.00005 -3.13177 D35 -0.00926 0.00000 0.00014 -0.00003 0.00011 -0.00915 D36 -0.00268 0.00000 0.00009 -0.00006 0.00003 -0.00265 D37 3.11987 0.00000 0.00014 -0.00005 0.00009 3.11997 D38 0.88540 0.00000 -0.00006 0.00001 -0.00005 0.88535 D39 -2.24985 0.00000 -0.00007 0.00001 -0.00006 -2.24991 D40 3.12415 -0.00001 -0.00027 -0.00003 -0.00030 3.12384 D41 -0.01110 -0.00001 -0.00027 -0.00004 -0.00031 -0.01142 D42 -1.05776 0.00000 -0.00012 -0.00003 -0.00015 -1.05790 D43 2.09018 0.00000 -0.00012 -0.00004 -0.00016 2.09002 D44 0.92284 0.00001 0.00016 0.00012 0.00027 0.92311 D45 -1.08106 0.00000 -0.00012 0.00008 -0.00004 -1.08110 D46 2.94194 0.00001 0.00014 0.00011 0.00025 2.94219 D47 0.93804 0.00000 -0.00014 0.00008 -0.00006 0.93798 D48 -1.19502 0.00001 0.00022 0.00011 0.00032 -1.19470 D49 3.08427 0.00000 -0.00005 0.00007 0.00001 3.08428 D50 0.06209 0.00000 0.00027 -0.00009 0.00018 0.06227 D51 -1.88184 0.00000 0.00025 -0.00010 0.00015 -1.88168 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001693 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-1.360470D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,12) 1.4441 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5098 -DE/DX = 0.0 ! ! R10 R(4,17) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4928 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,13) 1.8794 -DE/DX = 0.0 ! ! R14 R(6,10) 1.083 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4559 -DE/DX = 0.0 ! ! R16 R(12,13) 1.7021 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0811 -DE/DX = 0.0 ! ! R18 R(14,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0799 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9773 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0234 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.9813 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7455 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.7204 -DE/DX = 0.0 ! ! A6 A(1,2,12) 106.7946 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.336 -DE/DX = 0.0 ! ! A8 A(3,2,12) 108.3655 -DE/DX = 0.0 ! ! A9 A(8,2,12) 103.3149 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3625 -DE/DX = 0.0 ! ! A11 A(2,3,14) 122.054 -DE/DX = 0.0 ! ! A12 A(4,3,14) 125.5833 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3606 -DE/DX = 0.0 ! ! A14 A(3,4,17) 125.0317 -DE/DX = 0.0 ! ! A15 A(5,4,17) 122.6044 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1597 -DE/DX = 0.0 ! ! A17 A(4,5,9) 113.0265 -DE/DX = 0.0 ! ! A18 A(4,5,13) 104.003 -DE/DX = 0.0 ! ! A19 A(6,5,9) 113.9823 -DE/DX = 0.0 ! ! A20 A(6,5,13) 104.8256 -DE/DX = 0.0 ! ! A21 A(9,5,13) 110.0526 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1046 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.2191 -DE/DX = 0.0 ! ! A24 A(5,6,10) 118.6752 -DE/DX = 0.0 ! ! A25 A(2,12,13) 116.5703 -DE/DX = 0.0 ! ! A26 A(5,13,11) 107.064 -DE/DX = 0.0 ! ! A27 A(5,13,12) 96.9269 -DE/DX = 0.0 ! ! A28 A(11,13,12) 111.278 -DE/DX = 0.0 ! ! A29 A(3,14,15) 123.5577 -DE/DX = 0.0 ! ! A30 A(3,14,16) 123.389 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0495 -DE/DX = 0.0 ! ! A32 A(4,17,18) 123.6069 -DE/DX = 0.0 ! ! A33 A(4,17,19) 123.4197 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9656 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.178 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 177.379 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) 63.5642 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 128.2734 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -1.1696 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) -114.9845 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0694 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -178.3209 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.4989 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.1107 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.4345 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) -129.7174 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -179.9101 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) -0.062 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) -65.2978 -DE/DX = 0.0 ! ! D16 D(12,2,3,14) 114.5503 -DE/DX = 0.0 ! ! D17 D(1,2,12,13) -59.741 -DE/DX = 0.0 ! ! D18 D(3,2,12,13) 57.253 -DE/DX = 0.0 ! ! D19 D(8,2,12,13) 178.9054 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.1629 -DE/DX = 0.0 ! ! D21 D(2,3,4,17) 179.1868 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) -180.0046 -DE/DX = 0.0 ! ! D23 D(14,3,4,17) -0.6549 -DE/DX = 0.0 ! ! D24 D(2,3,14,15) -0.4786 -DE/DX = 0.0 ! ! D25 D(2,3,14,16) -179.7138 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) 179.3486 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) 0.1135 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -49.984 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -178.7767 -DE/DX = 0.0 ! ! D30 D(3,4,5,13) 61.8846 -DE/DX = 0.0 ! ! D31 D(17,4,5,6) 130.648 -DE/DX = 0.0 ! ! D32 D(17,4,5,9) 1.8553 -DE/DX = 0.0 ! ! D33 D(17,4,5,13) -117.4833 -DE/DX = 0.0 ! ! D34 D(3,4,17,18) -179.4398 -DE/DX = 0.0 ! ! D35 D(3,4,17,19) -0.5305 -DE/DX = 0.0 ! ! D36 D(5,4,17,18) -0.1536 -DE/DX = 0.0 ! ! D37 D(5,4,17,19) 178.7556 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.7297 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) -128.9068 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 179.0004 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -0.6362 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) -60.605 -DE/DX = 0.0 ! ! D43 D(13,5,6,10) 119.7585 -DE/DX = 0.0 ! ! D44 D(4,5,13,11) 52.8747 -DE/DX = 0.0 ! ! D45 D(4,5,13,12) -61.9401 -DE/DX = 0.0 ! ! D46 D(6,5,13,11) 168.5605 -DE/DX = 0.0 ! ! D47 D(6,5,13,12) 53.7456 -DE/DX = 0.0 ! ! D48 D(9,5,13,11) -68.4696 -DE/DX = 0.0 ! ! D49 D(9,5,13,12) 176.7156 -DE/DX = 0.0 ! ! D50 D(2,12,13,5) 3.5577 -DE/DX = 0.0 ! ! D51 D(2,12,13,11) -107.8212 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844991 0.472117 0.330143 2 6 0 -1.954294 1.298411 -0.573968 3 6 0 -0.509152 0.842218 -0.389015 4 6 0 -0.362228 -0.630133 -0.506969 5 6 0 -1.678353 -1.318893 -0.777274 6 6 0 -2.710403 -0.857172 0.197527 7 1 0 -3.532884 0.977095 0.991229 8 1 0 -2.101207 2.394085 -0.493749 9 1 0 -1.585085 -2.417288 -0.845749 10 1 0 -3.281361 -1.600053 0.740775 11 8 0 -1.125322 -0.798025 -3.361914 12 8 0 -2.352987 1.007877 -1.931224 13 16 0 -2.229085 -0.614638 -2.430362 14 6 0 0.480274 1.704203 -0.152808 15 1 0 0.337367 2.773510 -0.083180 16 1 0 1.512048 1.405336 -0.022843 17 6 0 0.790588 -1.296086 -0.404177 18 1 0 0.872263 -2.368376 -0.502644 19 1 0 1.742480 -0.814896 -0.230383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514438 0.000000 3 C 2.471904 1.526681 0.000000 4 C 2.842503 2.501688 1.484357 0.000000 5 C 2.407309 2.639651 2.487605 1.509848 0.000000 6 C 1.342651 2.411109 2.842088 2.462069 1.492832 7 H 1.079460 2.246115 3.326593 3.857569 3.440705 8 H 2.219454 1.108386 2.225736 3.488569 3.747719 9 H 3.364335 3.743876 3.462748 2.191821 1.104473 10 H 2.157064 3.448297 3.863451 3.319480 2.225569 11 O 4.266358 3.585371 3.450826 2.959935 2.693977 12 O 2.375476 1.444129 2.409478 2.945284 2.683392 13 S 3.029978 2.679826 3.041003 2.680454 1.879357 14 C 3.578920 2.503830 1.333332 2.506863 3.766794 15 H 3.949007 2.769206 2.130732 3.500545 4.614397 16 H 4.469820 3.511509 2.129890 2.808989 4.262540 17 C 4.108917 3.780822 2.502378 1.335307 2.497077 18 H 4.751833 4.630318 3.497018 2.132013 2.771729 19 H 4.797446 4.272032 2.800185 2.130830 3.500744 6 7 8 9 10 6 C 0.000000 7 H 2.161244 0.000000 8 H 3.379298 2.502542 0.000000 9 H 2.188316 4.323222 4.851763 0.000000 10 H 1.083044 2.601478 4.343956 2.462170 0.000000 11 O 3.896870 5.281786 4.400942 3.027290 4.703596 12 O 2.852671 3.151798 2.012784 3.674192 3.847435 13 S 2.682590 3.992592 3.580396 2.485012 3.483452 14 C 4.106555 4.235911 2.693738 4.661820 5.085912 15 H 4.748637 4.400035 2.501835 5.587641 5.736040 16 H 4.795476 5.163629 3.775578 4.988173 5.708962 17 C 3.579333 5.080050 4.689121 2.663814 4.240764 18 H 3.950882 5.729673 5.614503 2.481668 4.403295 19 H 4.473596 5.703774 5.014066 3.744200 5.176737 11 12 13 14 15 11 O 0.000000 12 O 2.610617 0.000000 13 S 1.455923 1.702071 0.000000 14 C 4.374637 3.416870 4.231418 0.000000 15 H 5.064131 3.710894 4.855460 1.081059 0.000000 16 H 4.791651 4.328786 4.885951 1.082021 1.804277 17 C 3.559071 4.185950 3.699759 3.026749 4.107318 18 H 3.825150 4.882844 4.050933 4.106329 5.186623 19 H 4.246300 4.794603 4.544595 2.818694 3.856510 16 17 18 19 16 H 0.000000 17 C 2.821985 0.000000 18 H 3.857517 1.079895 0.000000 19 H 2.241785 1.080670 1.801307 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 -0.140085 -1.911049 0.862328 2 6 0 -0.460014 -1.404119 -0.528424 3 6 0 -1.376076 -0.188675 -0.408917 4 6 0 -0.851625 0.822363 0.542960 5 6 0 0.458291 0.401050 1.164456 6 6 0 0.348939 -0.986489 1.704204 7 1 0 -0.293516 -2.955625 1.087169 8 1 0 -0.820296 -2.180081 -1.233122 9 1 0 0.847888 1.135977 1.891062 10 1 0 0.656579 -1.172445 2.725851 11 8 0 1.560195 1.515716 -1.026625 12 8 0 0.788834 -0.976799 -1.114330 13 16 0 1.630005 0.257245 -0.297866 14 6 0 -2.509896 -0.086151 -1.102974 15 1 0 -2.856244 -0.839664 -1.796481 16 1 0 -3.172550 0.766777 -1.038380 17 6 0 -1.441405 1.986196 0.827029 18 1 0 -1.034427 2.709596 1.517852 19 1 0 -2.368527 2.309451 0.375587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572833 1.1201921 0.9691272 ********************************************************************** 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 -- -1.17309 -1.11266 -1.03892 -1.01203 -0.98349 Alpha occ. eigenvalues -- -0.90309 -0.86573 -0.79889 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54780 -0.52784 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47266 -0.46709 -0.45291 -0.43332 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36009 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03445 0.04161 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11652 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13605 0.14835 0.18333 0.18882 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20979 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22117 0.22385 0.22815 Alpha virt. eigenvalues -- 0.23224 0.23516 0.26764 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11266 -1.03892 -1.01203 -0.98349 1 1 C 1S 0.17480 -0.27808 0.00480 0.27678 -0.30039 2 1PX 0.01781 -0.01213 0.01513 0.06694 0.02351 3 1PY 0.08758 -0.09800 -0.02363 0.08485 -0.02182 4 1PZ -0.02623 0.03711 -0.06065 0.12412 0.02412 5 2 C 1S 0.22339 -0.33408 0.13894 -0.14185 -0.26731 6 1PX 0.06397 -0.04644 0.18651 0.03318 0.13116 7 1PY 0.07643 -0.04934 -0.00391 -0.08535 0.04347 8 1PZ 0.03638 -0.04564 -0.08127 0.13515 -0.07856 9 3 C 1S 0.17637 -0.24563 -0.24608 -0.37346 -0.20962 10 1PX 0.07432 -0.05252 0.06638 0.10897 0.06554 11 1PY -0.00755 0.03899 -0.10345 -0.02043 0.14311 12 1PZ 0.03172 -0.02204 -0.04881 0.09198 0.09311 13 4 C 1S 0.20701 -0.17609 -0.39827 -0.10753 0.30635 14 1PX 0.06394 0.00086 0.04197 0.13479 0.01808 15 1PY -0.05385 0.06570 -0.04450 -0.02536 0.15536 16 1PZ -0.01203 0.01200 -0.01095 0.10157 0.08499 17 5 C 1S 0.28081 -0.14226 -0.20769 0.26618 0.19900 18 1PX -0.00429 0.07520 0.09084 0.02391 -0.04846 19 1PY -0.04008 0.08367 -0.03696 -0.11087 0.09285 20 1PZ -0.09240 -0.01358 -0.00229 0.05631 -0.02589 21 6 C 1S 0.19195 -0.24201 -0.09647 0.42536 -0.11804 22 1PX -0.01440 0.03864 0.01885 -0.01313 0.04372 23 1PY 0.03312 0.01104 -0.05246 -0.00770 0.12817 24 1PZ -0.08722 0.08995 0.00065 -0.06073 0.04415 25 7 H 1S 0.04185 -0.08237 0.00580 0.09554 -0.12744 26 8 H 1S 0.05775 -0.11222 0.05484 -0.08314 -0.13202 27 9 H 1S 0.08800 -0.03199 -0.09526 0.10510 0.10479 28 10 H 1S 0.04959 -0.06935 -0.03829 0.16656 -0.03875 29 11 O 1S 0.39631 0.50349 -0.06020 -0.05313 -0.24219 30 1PX -0.01756 0.01562 -0.00395 -0.00008 -0.02211 31 1PY -0.20284 -0.19116 -0.00576 0.01454 0.03566 32 1PZ 0.11905 0.11181 -0.02591 0.01019 -0.02477 33 12 O 1S 0.30085 -0.21545 0.60751 -0.26007 0.34520 34 1PX -0.03876 0.12742 -0.06887 0.07619 0.07515 35 1PY 0.09016 0.06127 0.01326 -0.00366 0.07356 36 1PZ 0.11819 -0.08199 0.09938 -0.00180 0.02981 37 13 S 1S 0.52365 0.27527 0.06826 0.03640 0.07430 38 1PX -0.16421 0.03684 -0.04450 -0.00557 -0.08426 39 1PY 0.11630 0.25315 -0.13547 0.00446 -0.14251 40 1PZ -0.07555 -0.14132 -0.08503 0.10357 0.03363 41 1D 0 -0.00735 -0.00600 -0.00679 0.00882 0.00351 42 1D+1 -0.00532 0.00455 0.01423 -0.01370 0.00089 43 1D-1 -0.03228 -0.04493 0.01444 -0.00071 0.03590 44 1D+2 -0.03508 -0.04621 -0.00449 0.00585 0.01434 45 1D-2 0.01167 -0.00740 0.01863 -0.00314 0.01022 46 14 C 1S 0.04774 -0.10522 -0.19759 -0.38434 -0.23521 47 1PX 0.03651 -0.05633 -0.05606 -0.10653 -0.06224 48 1PY -0.00326 0.01253 -0.02148 0.00548 0.05229 49 1PZ 0.01942 -0.03230 -0.05835 -0.06048 -0.01987 50 15 H 1S 0.01492 -0.03802 -0.05858 -0.14595 -0.11137 51 16 H 1S 0.01417 -0.03213 -0.08924 -0.14876 -0.06591 52 17 C 1S 0.06490 -0.06307 -0.30863 -0.12961 0.35012 53 1PX 0.02932 -0.01291 -0.04943 0.01613 0.06915 54 1PY -0.04179 0.04183 0.11168 0.04107 -0.07968 55 1PZ -0.00969 0.00960 0.02882 0.04083 -0.00371 56 18 H 1S 0.02277 -0.01770 -0.11010 -0.03095 0.14826 57 19 H 1S 0.01769 -0.02296 -0.11708 -0.07414 0.11962 6 7 8 9 10 O O O O O Eigenvalues -- -0.90309 -0.86573 -0.79889 -0.78178 -0.71129 1 1 C 1S 0.24487 0.25740 0.20444 0.09799 0.25373 2 1PX -0.04533 0.09323 -0.03764 -0.03840 -0.04307 3 1PY -0.05199 -0.00890 -0.04217 -0.10091 -0.18147 4 1PZ -0.10943 0.22483 -0.01652 -0.16447 -0.06090 5 2 C 1S 0.29081 -0.27958 -0.07794 0.18775 -0.12154 6 1PX 0.05508 0.08615 -0.09392 -0.02397 0.15167 7 1PY -0.10890 -0.05125 0.04000 -0.19325 -0.17705 8 1PZ 0.03275 0.04366 0.22749 0.01284 0.11046 9 3 C 1S -0.13215 -0.09595 0.13882 -0.23080 -0.18987 10 1PX 0.15611 -0.21675 0.08153 -0.10678 -0.08203 11 1PY -0.04159 0.10682 0.06971 -0.15817 0.15109 12 1PZ 0.09458 -0.06596 0.12672 -0.15697 0.06400 13 4 C 1S 0.13919 -0.08708 0.10098 -0.23436 0.21439 14 1PX -0.10229 -0.17585 -0.08180 0.05832 0.15815 15 1PY 0.16717 0.16073 -0.08134 0.21380 -0.01260 16 1PZ 0.03941 0.00581 -0.14272 0.11812 0.08650 17 5 C 1S -0.25418 -0.25356 -0.25979 0.11408 0.14313 18 1PX -0.09726 0.02544 -0.00985 0.20743 -0.15367 19 1PY 0.07359 -0.09297 -0.00720 0.09503 0.20632 20 1PZ -0.00915 0.07604 -0.23579 -0.02901 -0.08234 21 6 C 1S -0.12169 0.29833 -0.19107 -0.15808 -0.23640 22 1PX -0.06776 -0.02333 -0.07393 0.05043 -0.09731 23 1PY -0.14737 -0.21907 -0.18197 0.02663 -0.05520 24 1PZ -0.03711 0.03161 -0.12972 -0.05552 -0.15016 25 7 H 1S 0.13049 0.14171 0.11744 0.08660 0.22415 26 8 H 1S 0.14414 -0.12934 -0.11483 0.16651 -0.05010 27 9 H 1S -0.10482 -0.11203 -0.21334 0.12167 0.08067 28 10 H 1S -0.07003 0.17000 -0.15523 -0.09668 -0.21094 29 11 O 1S 0.26597 0.06960 -0.32428 -0.28595 0.10076 30 1PX 0.01780 0.01648 -0.01960 -0.00497 -0.01567 31 1PY 0.00709 -0.02069 -0.10727 -0.07446 0.07164 32 1PZ -0.00609 -0.03375 0.01865 0.08739 -0.01644 33 12 O 1S -0.03126 0.24653 -0.15900 -0.17745 0.10965 34 1PX -0.16339 0.16535 0.24943 0.00997 0.05316 35 1PY -0.14712 0.05511 0.23752 -0.00813 -0.10402 36 1PZ -0.00920 -0.02199 0.10401 0.08499 -0.01879 37 13 S 1S -0.21764 -0.00715 0.33609 0.32350 -0.13910 38 1PX 0.08110 0.04392 -0.06029 -0.02778 -0.02143 39 1PY 0.12334 -0.07298 -0.15264 -0.02177 0.03154 40 1PZ -0.08698 -0.13918 -0.05449 0.14795 0.01493 41 1D 0 -0.01271 -0.00577 -0.00589 0.00957 -0.00410 42 1D+1 0.00622 0.02020 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0.94890 24 1PZ 1.04549 25 7 H 1S 0.83580 26 8 H 1S 0.85107 27 9 H 1S 0.82110 28 10 H 1S 0.85033 29 11 O 1S 1.88302 30 1PX 1.73935 31 1PY 1.41162 32 1PZ 1.61873 33 12 O 1S 1.88038 34 1PX 1.42513 35 1PY 1.61774 36 1PZ 1.64914 37 13 S 1S 1.85372 38 1PX 1.03368 39 1PY 0.76814 40 1PZ 0.80309 41 1D 0 0.06487 42 1D+1 0.05174 43 1D-1 0.06995 44 1D+2 0.08304 45 1D-2 0.09439 46 14 C 1S 1.12114 47 1PX 1.03337 48 1PY 1.12303 49 1PZ 1.03428 50 15 H 1S 0.84308 51 16 H 1S 0.83929 52 17 C 1S 1.12038 53 1PX 1.10698 54 1PY 1.04190 55 1PZ 1.09081 56 18 H 1S 0.83919 57 19 H 1S 0.83723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250215 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843422 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047081 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912338 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414580 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095646 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.835803 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851069 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821101 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850332 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.652729 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572398 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.822600 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311813 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843084 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839295 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360069 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839190 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.837234 Mulliken charges: 1 1 C -0.250215 2 C 0.156578 3 C -0.047081 4 C 0.087662 5 C -0.414580 6 C -0.095646 7 H 0.164197 8 H 0.148931 9 H 0.178899 10 H 0.149668 11 O -0.652729 12 O -0.572398 13 S 1.177400 14 C -0.311813 15 H 0.156916 16 H 0.160705 17 C -0.360069 18 H 0.160810 19 H 0.162766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086018 2 C 0.305509 3 C -0.047081 4 C 0.087662 5 C -0.235681 6 C 0.054022 11 O -0.652729 12 O -0.572398 13 S 1.177400 14 C 0.005808 17 C -0.036494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7562 Y= -1.5141 Z= 3.5025 Tot= 3.8900 N-N= 3.528279748346D+02 E-N=-6.337279872415D+02 KE=-3.453670044625D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173090 -0.998807 2 O -1.112656 -0.981508 3 O -1.038919 -0.956313 4 O -1.012026 -1.000978 5 O -0.983489 -0.946062 6 O -0.903090 -0.878571 7 O -0.865727 -0.847378 8 O -0.798887 -0.728228 9 O -0.781777 -0.749526 10 O -0.711293 -0.715787 11 O -0.645865 -0.621748 12 O -0.637447 -0.551002 13 O -0.613032 -0.595405 14 O -0.597676 -0.544845 15 O -0.556911 -0.514822 16 O -0.547797 -0.455914 17 O -0.527844 -0.491471 18 O -0.519108 -0.510230 19 O -0.504809 -0.471594 20 O -0.494269 -0.421038 21 O -0.472665 -0.400544 22 O -0.467088 -0.398354 23 O -0.452910 -0.421666 24 O -0.433325 -0.421729 25 O -0.409211 -0.345636 26 O -0.397244 -0.289681 27 O -0.387882 -0.366407 28 O -0.360093 -0.364133 29 O -0.321861 -0.278974 30 V -0.008853 -0.212905 31 V -0.001722 -0.250348 32 V 0.017877 -0.189925 33 V 0.034448 -0.194924 34 V 0.041611 -0.142611 35 V 0.063334 -0.236828 36 V 0.113763 -0.216514 37 V 0.116521 -0.147292 38 V 0.126983 -0.230008 39 V 0.135474 -0.201800 40 V 0.136045 -0.215797 41 V 0.148347 -0.241097 42 V 0.183326 -0.237987 43 V 0.188817 -0.256887 44 V 0.201558 -0.212928 45 V 0.202664 -0.185759 46 V 0.203840 -0.172718 47 V 0.204272 -0.195150 48 V 0.206947 -0.169376 49 V 0.209792 -0.163946 50 V 0.211836 -0.215375 51 V 0.213489 -0.224018 52 V 0.221166 -0.246283 53 V 0.223851 -0.241904 54 V 0.228152 -0.129188 55 V 0.232239 -0.122645 56 V 0.235164 -0.246522 57 V 0.267638 -0.036072 Total kinetic energy from orbitals=-3.453670044625D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C8H8O2S1|JR3915|28-Jan-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.8449914108,0.47211683 23,0.3301432628|C,-1.9542938441,1.2984114497,-0.573968317|C,-0.5091517 073,0.842217941,-0.3890146482|C,-0.3622279644,-0.6301325224,-0.5069693 097|C,-1.6783533283,-1.3188931919,-0.7772739685|C,-2.7104026885,-0.857 1724646,0.1975265005|H,-3.5328837995,0.9770953223,0.9912286492|H,-2.10 12072596,2.3940850591,-0.4937494558|H,-1.5850853863,-2.4172884646,-0.8 457493378|H,-3.2813609579,-1.6000533075,0.7407749184|O,-1.1253222119,- 0.7980252661,-3.3619144469|O,-2.3529873247,1.0078772098,-1.9312238365| S,-2.2290847719,-0.6146379081,-2.4303623127|C,0.4802743575,1.704202671 1,-0.1528081747|H,0.3373673178,2.7735103934,-0.0831800428|H,1.51204773 87,1.405335804,-0.0228428717|C,0.7905876155,-1.2960855634,-0.404176764 7|H,0.872263227,-2.3683762139,-0.5026442164|H,1.7424804186,-0.81489556 02,-0.2303829775||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMS D=7.656e-009|RMSF=1.479e-005|Dipole=-0.5377262,-0.535979,1.3288459|PG= C01 [X(C8H8O2S1)]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 17:07:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8449914108,0.4721168323,0.3301432628 C,0,-1.9542938441,1.2984114497,-0.573968317 C,0,-0.5091517073,0.842217941,-0.3890146482 C,0,-0.3622279644,-0.6301325224,-0.5069693097 C,0,-1.6783533283,-1.3188931919,-0.7772739685 C,0,-2.7104026885,-0.8571724646,0.1975265005 H,0,-3.5328837995,0.9770953223,0.9912286492 H,0,-2.1012072596,2.3940850591,-0.4937494558 H,0,-1.5850853863,-2.4172884646,-0.8457493378 H,0,-3.2813609579,-1.6000533075,0.7407749184 O,0,-1.1253222119,-0.7980252661,-3.3619144469 O,0,-2.3529873247,1.0078772098,-1.9312238365 S,0,-2.2290847719,-0.6146379081,-2.4303623127 C,0,0.4802743575,1.7042026711,-0.1528081747 H,0,0.3373673178,2.7735103934,-0.0831800428 H,0,1.5120477387,1.405335804,-0.0228428717 C,0,0.7905876155,-1.2960855634,-0.4041767647 H,0,0.872263227,-2.3683762139,-0.5026442164 H,0,1.7424804186,-0.8148955602,-0.2303829775 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.4441 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5098 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4928 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.8794 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.083 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.4559 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.7021 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0799 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9773 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0234 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.9813 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.7455 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 114.7204 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 106.7946 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 114.336 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 108.3655 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 103.3149 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3625 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 122.054 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 125.5833 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3606 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 125.0317 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 122.6044 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.1597 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 113.0265 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 104.003 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 113.9823 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 104.8256 calculate D2E/DX2 analytically ! ! A21 A(9,5,13) 110.0526 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1046 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.2191 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 118.6752 calculate D2E/DX2 analytically ! ! A25 A(2,12,13) 116.5703 calculate D2E/DX2 analytically ! ! A26 A(5,13,11) 107.064 calculate D2E/DX2 analytically ! ! A27 A(5,13,12) 96.9269 calculate D2E/DX2 analytically ! ! A28 A(11,13,12) 111.278 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 123.5577 calculate D2E/DX2 analytically ! ! A30 A(3,14,16) 123.389 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0495 calculate D2E/DX2 analytically ! ! A32 A(4,17,18) 123.6069 calculate D2E/DX2 analytically ! ! A33 A(4,17,19) 123.4197 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9656 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.178 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 177.379 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) 63.5642 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 128.2734 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -1.1696 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) -114.9845 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0694 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -178.3209 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.4989 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.1107 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 50.4345 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) -129.7174 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -179.9101 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) -0.062 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,4) -65.2978 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,14) 114.5503 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,13) -59.741 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,13) 57.253 calculate D2E/DX2 analytically ! ! D19 D(8,2,12,13) 178.9054 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.1629 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,17) 179.1868 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) 179.9954 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,17) -0.6549 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,15) -0.4786 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,16) -179.7138 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) 179.3486 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) 0.1135 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -49.984 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) -178.7767 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,13) 61.8846 calculate D2E/DX2 analytically ! ! D31 D(17,4,5,6) 130.648 calculate D2E/DX2 analytically ! ! D32 D(17,4,5,9) 1.8553 calculate D2E/DX2 analytically ! ! D33 D(17,4,5,13) -117.4833 calculate D2E/DX2 analytically ! ! D34 D(3,4,17,18) -179.4398 calculate D2E/DX2 analytically ! ! D35 D(3,4,17,19) -0.5305 calculate D2E/DX2 analytically ! ! D36 D(5,4,17,18) -0.1536 calculate D2E/DX2 analytically ! ! D37 D(5,4,17,19) 178.7556 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.7297 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,10) -128.9068 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 179.0004 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -0.6362 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,1) -60.605 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,10) 119.7585 calculate D2E/DX2 analytically ! ! D44 D(4,5,13,11) 52.8747 calculate D2E/DX2 analytically ! ! D45 D(4,5,13,12) -61.9401 calculate D2E/DX2 analytically ! ! D46 D(6,5,13,11) 168.5605 calculate D2E/DX2 analytically ! ! D47 D(6,5,13,12) 53.7456 calculate D2E/DX2 analytically ! ! D48 D(9,5,13,11) -68.4696 calculate D2E/DX2 analytically ! ! D49 D(9,5,13,12) 176.7156 calculate D2E/DX2 analytically ! ! D50 D(2,12,13,5) 3.5577 calculate D2E/DX2 analytically ! ! D51 D(2,12,13,11) -107.8212 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 -2.844991 0.472117 0.330143 2 6 0 -1.954294 1.298411 -0.573968 3 6 0 -0.509152 0.842218 -0.389015 4 6 0 -0.362228 -0.630133 -0.506969 5 6 0 -1.678353 -1.318893 -0.777274 6 6 0 -2.710403 -0.857172 0.197527 7 1 0 -3.532884 0.977095 0.991229 8 1 0 -2.101207 2.394085 -0.493749 9 1 0 -1.585085 -2.417288 -0.845749 10 1 0 -3.281361 -1.600053 0.740775 11 8 0 -1.125322 -0.798025 -3.361914 12 8 0 -2.352987 1.007877 -1.931224 13 16 0 -2.229085 -0.614638 -2.430362 14 6 0 0.480274 1.704203 -0.152808 15 1 0 0.337367 2.773510 -0.083180 16 1 0 1.512048 1.405336 -0.022843 17 6 0 0.790588 -1.296086 -0.404177 18 1 0 0.872263 -2.368376 -0.502644 19 1 0 1.742480 -0.814896 -0.230383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514438 0.000000 3 C 2.471904 1.526681 0.000000 4 C 2.842503 2.501688 1.484357 0.000000 5 C 2.407309 2.639651 2.487605 1.509848 0.000000 6 C 1.342651 2.411109 2.842088 2.462069 1.492832 7 H 1.079460 2.246115 3.326593 3.857569 3.440705 8 H 2.219454 1.108386 2.225736 3.488569 3.747719 9 H 3.364335 3.743876 3.462748 2.191821 1.104473 10 H 2.157064 3.448297 3.863451 3.319480 2.225569 11 O 4.266358 3.585371 3.450826 2.959935 2.693977 12 O 2.375476 1.444129 2.409478 2.945284 2.683392 13 S 3.029978 2.679826 3.041003 2.680454 1.879357 14 C 3.578920 2.503830 1.333332 2.506863 3.766794 15 H 3.949007 2.769206 2.130732 3.500545 4.614397 16 H 4.469820 3.511509 2.129890 2.808989 4.262540 17 C 4.108917 3.780822 2.502378 1.335307 2.497077 18 H 4.751833 4.630318 3.497018 2.132013 2.771729 19 H 4.797446 4.272032 2.800185 2.130830 3.500744 6 7 8 9 10 6 C 0.000000 7 H 2.161244 0.000000 8 H 3.379298 2.502542 0.000000 9 H 2.188316 4.323222 4.851763 0.000000 10 H 1.083044 2.601478 4.343956 2.462170 0.000000 11 O 3.896870 5.281786 4.400942 3.027290 4.703596 12 O 2.852671 3.151798 2.012784 3.674192 3.847435 13 S 2.682590 3.992592 3.580396 2.485012 3.483452 14 C 4.106555 4.235911 2.693738 4.661820 5.085912 15 H 4.748637 4.400035 2.501835 5.587641 5.736040 16 H 4.795476 5.163629 3.775578 4.988173 5.708962 17 C 3.579333 5.080050 4.689121 2.663814 4.240764 18 H 3.950882 5.729673 5.614503 2.481668 4.403295 19 H 4.473596 5.703774 5.014066 3.744200 5.176737 11 12 13 14 15 11 O 0.000000 12 O 2.610617 0.000000 13 S 1.455923 1.702071 0.000000 14 C 4.374637 3.416870 4.231418 0.000000 15 H 5.064131 3.710894 4.855460 1.081059 0.000000 16 H 4.791651 4.328786 4.885951 1.082021 1.804277 17 C 3.559071 4.185950 3.699759 3.026749 4.107318 18 H 3.825150 4.882844 4.050933 4.106329 5.186623 19 H 4.246300 4.794603 4.544595 2.818694 3.856510 16 17 18 19 16 H 0.000000 17 C 2.821985 0.000000 18 H 3.857517 1.079895 0.000000 19 H 2.241785 1.080670 1.801307 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 -0.140085 -1.911049 0.862328 2 6 0 -0.460014 -1.404119 -0.528424 3 6 0 -1.376076 -0.188675 -0.408917 4 6 0 -0.851625 0.822363 0.542960 5 6 0 0.458291 0.401050 1.164456 6 6 0 0.348939 -0.986489 1.704204 7 1 0 -0.293516 -2.955625 1.087169 8 1 0 -0.820296 -2.180081 -1.233122 9 1 0 0.847888 1.135977 1.891062 10 1 0 0.656579 -1.172445 2.725851 11 8 0 1.560195 1.515716 -1.026625 12 8 0 0.788834 -0.976799 -1.114330 13 16 0 1.630005 0.257245 -0.297866 14 6 0 -2.509896 -0.086151 -1.102974 15 1 0 -2.856244 -0.839664 -1.796481 16 1 0 -3.172550 0.766777 -1.038380 17 6 0 -1.441405 1.986196 0.827029 18 1 0 -1.034427 2.709596 1.517852 19 1 0 -2.368527 2.309451 0.375587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572833 1.1201921 0.9691272 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.264721481108 -3.611359183563 1.629563266378 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.869299830021 -2.653400454215 -0.998576456213 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.600406301057 -0.356543840308 -0.772741251474 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 -1.609338111921 1.554040460322 1.026045842667 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.866044050598 0.757873800779 2.200503449165 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 0.659399704361 -1.864193637304 3.220478660636 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.554665700726 -5.585320865688 2.054452201850 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.550134736207 -4.119755183895 -2.330263224520 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.602277000521 2.146684627370 3.573589231620 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.240753738410 -2.215600485220 5.151111494515 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 O11 Shell 11 SP 6 bf 29 - 32 2.948340872164 2.864288405579 -1.940040941623 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 O12 Shell 12 SP 6 bf 33 - 36 1.490680604043 -1.845882611854 -2.105778259256 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 S13 Shell 13 SPD 6 bf 37 - 45 3.080263199923 0.486123159556 -0.562885933277 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 C14 Shell 14 SP 6 bf 46 - 49 -4.743016103361 -0.162802568928 -2.084319604919 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -5.397519677059 -1.586734341900 -3.394857431016 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -5.995250146000 1.448997978034 -1.962254704332 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 C17 Shell 17 SP 6 bf 52 - 55 -2.723860671860 3.753366793627 1.562857915101 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 H18 Shell 18 S 6 bf 56 - 56 -1.954784287345 5.120393821272 2.868323943555 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 -4.475866733808 4.364229324878 0.709756099747 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 352.8279748346 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Alternative pathway\exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588536386E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17309 -1.11266 -1.03892 -1.01203 -0.98349 Alpha occ. eigenvalues -- -0.90309 -0.86573 -0.79889 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54780 -0.52784 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47266 -0.46709 -0.45291 -0.43332 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36009 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03445 0.04161 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11652 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13605 0.14835 0.18333 0.18882 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20979 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22117 0.22385 0.22815 Alpha virt. eigenvalues -- 0.23224 0.23516 0.26764 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11266 -1.03892 -1.01203 -0.98349 1 1 C 1S 0.17480 -0.27808 0.00480 0.27678 -0.30039 2 1PX 0.01781 -0.01213 0.01513 0.06694 0.02351 3 1PY 0.08758 -0.09800 -0.02363 0.08485 -0.02182 4 1PZ -0.02623 0.03711 -0.06065 0.12412 0.02412 5 2 C 1S 0.22339 -0.33408 0.13894 -0.14185 -0.26731 6 1PX 0.06397 -0.04644 0.18651 0.03318 0.13116 7 1PY 0.07643 -0.04934 -0.00391 -0.08535 0.04347 8 1PZ 0.03638 -0.04564 -0.08127 0.13515 -0.07856 9 3 C 1S 0.17637 -0.24563 -0.24608 -0.37346 -0.20962 10 1PX 0.07432 -0.05252 0.06638 0.10897 0.06554 11 1PY -0.00755 0.03899 -0.10345 -0.02043 0.14311 12 1PZ 0.03172 -0.02204 -0.04881 0.09198 0.09311 13 4 C 1S 0.20701 -0.17609 -0.39827 -0.10753 0.30635 14 1PX 0.06394 0.00086 0.04197 0.13479 0.01808 15 1PY -0.05385 0.06570 -0.04450 -0.02536 0.15536 16 1PZ -0.01203 0.01200 -0.01095 0.10157 0.08499 17 5 C 1S 0.28081 -0.14226 -0.20769 0.26618 0.19900 18 1PX -0.00429 0.07520 0.09084 0.02391 -0.04846 19 1PY -0.04008 0.08367 -0.03696 -0.11087 0.09285 20 1PZ -0.09240 -0.01358 -0.00229 0.05631 -0.02589 21 6 C 1S 0.19195 -0.24201 -0.09647 0.42536 -0.11804 22 1PX -0.01440 0.03864 0.01885 -0.01313 0.04372 23 1PY 0.03312 0.01104 -0.05246 -0.00770 0.12817 24 1PZ -0.08722 0.08995 0.00065 -0.06073 0.04415 25 7 H 1S 0.04185 -0.08237 0.00580 0.09554 -0.12744 26 8 H 1S 0.05775 -0.11222 0.05484 -0.08314 -0.13202 27 9 H 1S 0.08800 -0.03199 -0.09526 0.10510 0.10479 28 10 H 1S 0.04959 -0.06935 -0.03829 0.16656 -0.03875 29 11 O 1S 0.39631 0.50349 -0.06020 -0.05313 -0.24219 30 1PX -0.01756 0.01562 -0.00395 -0.00008 -0.02211 31 1PY -0.20284 -0.19116 -0.00576 0.01454 0.03566 32 1PZ 0.11905 0.11181 -0.02591 0.01019 -0.02477 33 12 O 1S 0.30085 -0.21545 0.60751 -0.26007 0.34520 34 1PX -0.03876 0.12742 -0.06887 0.07619 0.07515 35 1PY 0.09016 0.06127 0.01326 -0.00366 0.07356 36 1PZ 0.11819 -0.08199 0.09938 -0.00180 0.02981 37 13 S 1S 0.52365 0.27527 0.06826 0.03640 0.07430 38 1PX -0.16421 0.03684 -0.04450 -0.00557 -0.08426 39 1PY 0.11630 0.25315 -0.13547 0.00446 -0.14251 40 1PZ -0.07555 -0.14132 -0.08503 0.10357 0.03363 41 1D 0 -0.00735 -0.00600 -0.00679 0.00882 0.00351 42 1D+1 -0.00532 0.00455 0.01423 -0.01370 0.00089 43 1D-1 -0.03228 -0.04493 0.01444 -0.00071 0.03590 44 1D+2 -0.03508 -0.04621 -0.00449 0.00585 0.01434 45 1D-2 0.01167 -0.00740 0.01863 -0.00314 0.01022 46 14 C 1S 0.04774 -0.10522 -0.19759 -0.38434 -0.23521 47 1PX 0.03651 -0.05633 -0.05606 -0.10653 -0.06224 48 1PY -0.00326 0.01253 -0.02148 0.00548 0.05229 49 1PZ 0.01942 -0.03230 -0.05835 -0.06048 -0.01987 50 15 H 1S 0.01492 -0.03802 -0.05858 -0.14595 -0.11137 51 16 H 1S 0.01417 -0.03213 -0.08924 -0.14876 -0.06591 52 17 C 1S 0.06490 -0.06307 -0.30863 -0.12961 0.35012 53 1PX 0.02932 -0.01291 -0.04943 0.01613 0.06915 54 1PY -0.04179 0.04183 0.11168 0.04107 -0.07968 55 1PZ -0.00969 0.00960 0.02882 0.04083 -0.00371 56 18 H 1S 0.02277 -0.01770 -0.11010 -0.03095 0.14826 57 19 H 1S 0.01769 -0.02296 -0.11708 -0.07414 0.11962 6 7 8 9 10 O O O O O Eigenvalues -- -0.90309 -0.86573 -0.79889 -0.78178 -0.71129 1 1 C 1S 0.24487 0.25740 0.20444 0.09799 0.25373 2 1PX -0.04533 0.09323 -0.03764 -0.03840 -0.04307 3 1PY -0.05199 -0.00890 -0.04217 -0.10091 -0.18147 4 1PZ -0.10943 0.22483 -0.01652 -0.16447 -0.06090 5 2 C 1S 0.29081 -0.27958 -0.07794 0.18775 -0.12154 6 1PX 0.05508 0.08615 -0.09392 -0.02397 0.15167 7 1PY -0.10890 -0.05125 0.04000 -0.19325 -0.17705 8 1PZ 0.03275 0.04366 0.22749 0.01284 0.11046 9 3 C 1S -0.13215 -0.09595 0.13882 -0.23080 -0.18987 10 1PX 0.15611 -0.21675 0.08153 -0.10678 -0.08203 11 1PY -0.04159 0.10682 0.06971 -0.15817 0.15109 12 1PZ 0.09458 -0.06596 0.12672 -0.15697 0.06400 13 4 C 1S 0.13919 -0.08708 0.10098 -0.23436 0.21439 14 1PX -0.10229 -0.17585 -0.08180 0.05832 0.15815 15 1PY 0.16717 0.16073 -0.08134 0.21380 -0.01260 16 1PZ 0.03941 0.00581 -0.14272 0.11812 0.08650 17 5 C 1S -0.25418 -0.25356 -0.25979 0.11408 0.14313 18 1PX -0.09726 0.02544 -0.00985 0.20743 -0.15367 19 1PY 0.07359 -0.09297 -0.00720 0.09503 0.20632 20 1PZ -0.00915 0.07604 -0.23579 -0.02901 -0.08234 21 6 C 1S -0.12169 0.29833 -0.19107 -0.15808 -0.23640 22 1PX -0.06776 -0.02333 -0.07393 0.05043 -0.09731 23 1PY -0.14737 -0.21907 -0.18197 0.02663 -0.05520 24 1PZ -0.03711 0.03161 -0.12972 -0.05552 -0.15016 25 7 H 1S 0.13049 0.14171 0.11744 0.08660 0.22415 26 8 H 1S 0.14414 -0.12934 -0.11483 0.16651 -0.05010 27 9 H 1S -0.10482 -0.11203 -0.21334 0.12167 0.08067 28 10 H 1S -0.07003 0.17000 -0.15523 -0.09668 -0.21094 29 11 O 1S 0.26597 0.06960 -0.32428 -0.28595 0.10076 30 1PX 0.01780 0.01648 -0.01960 -0.00497 -0.01567 31 1PY 0.00709 -0.02069 -0.10727 -0.07446 0.07164 32 1PZ -0.00609 -0.03375 0.01865 0.08739 -0.01644 33 12 O 1S -0.03126 0.24653 -0.15900 -0.17745 0.10965 34 1PX -0.16339 0.16535 0.24943 0.00997 0.05316 35 1PY -0.14712 0.05511 0.23752 -0.00813 -0.10402 36 1PZ -0.00920 -0.02199 0.10401 0.08499 -0.01879 37 13 S 1S -0.21764 -0.00715 0.33609 0.32350 -0.13910 38 1PX 0.08110 0.04392 -0.06029 -0.02778 -0.02143 39 1PY 0.12334 -0.07298 -0.15264 -0.02177 0.03154 40 1PZ -0.08698 -0.13918 -0.05449 0.14795 0.01493 41 1D 0 -0.01271 -0.00577 -0.00589 0.00957 -0.00410 42 1D+1 0.00622 0.02020 0.01364 -0.01445 -0.00826 43 1D-1 -0.03083 0.00424 0.03084 0.01175 0.00713 44 1D+2 -0.01379 -0.01988 0.00466 0.00800 -0.00044 45 1D-2 -0.01010 0.01289 0.01618 -0.00281 -0.00903 46 14 C 1S -0.34290 0.26840 -0.15561 0.18067 0.19699 47 1PX -0.02575 -0.05543 0.06131 -0.11021 -0.19202 48 1PY 0.00344 0.04800 0.02960 -0.05130 0.06722 49 1PZ -0.01154 -0.00377 0.06916 -0.10093 -0.07643 50 15 H 1S -0.14974 0.11604 -0.12183 0.16334 0.13554 51 16 H 1S -0.14256 0.16709 -0.07959 0.10325 0.18456 52 17 C 1S 0.35748 0.25587 -0.04407 0.23125 -0.22787 53 1PX 0.01892 -0.05853 -0.02286 -0.01648 0.15193 54 1PY -0.02914 0.02649 -0.05054 0.15034 -0.18573 55 1PZ -0.00136 -0.01493 -0.05662 0.06247 -0.01131 56 18 H 1S 0.15741 0.11020 -0.06685 0.18570 -0.15583 57 19 H 1S 0.14675 0.15818 -0.00971 0.13266 -0.20947 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 1 1 C 1S -0.07377 0.04117 0.12624 0.07906 -0.01367 2 1PX 0.09105 -0.13080 -0.02204 0.11020 -0.12048 3 1PY 0.35217 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52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83929 52 17 C 1S 0.00000 1.12038 53 1PX 0.00000 0.00000 1.10698 54 1PY 0.00000 0.00000 0.00000 1.04190 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.09081 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 0.83919 57 19 H 1S 0.00000 0.83723 Gross orbital populations: 1 1 1 C 1S 1.12911 2 1PX 1.03399 3 1PY 1.07397 4 1PZ 1.01315 5 2 C 1S 1.10021 6 1PX 0.81672 7 1PY 0.97639 8 1PZ 0.95010 9 3 C 1S 1.10901 10 1PX 0.97872 11 1PY 0.97776 12 1PZ 0.98159 13 4 C 1S 1.08586 14 1PX 0.92595 15 1PY 0.95256 16 1PZ 0.94797 17 5 C 1S 1.13436 18 1PX 1.08975 19 1PY 1.06043 20 1PZ 1.13003 21 6 C 1S 1.10956 22 1PX 0.99169 23 1PY 0.94890 24 1PZ 1.04549 25 7 H 1S 0.83580 26 8 H 1S 0.85107 27 9 H 1S 0.82110 28 10 H 1S 0.85033 29 11 O 1S 1.88302 30 1PX 1.73935 31 1PY 1.41162 32 1PZ 1.61873 33 12 O 1S 1.88038 34 1PX 1.42513 35 1PY 1.61774 36 1PZ 1.64914 37 13 S 1S 1.85372 38 1PX 1.03368 39 1PY 0.76814 40 1PZ 0.80309 41 1D 0 0.06487 42 1D+1 0.05174 43 1D-1 0.06995 44 1D+2 0.08304 45 1D-2 0.09439 46 14 C 1S 1.12114 47 1PX 1.03337 48 1PY 1.12303 49 1PZ 1.03428 50 15 H 1S 0.84308 51 16 H 1S 0.83929 52 17 C 1S 1.12038 53 1PX 1.10698 54 1PY 1.04190 55 1PZ 1.09081 56 18 H 1S 0.83919 57 19 H 1S 0.83723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250215 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843422 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047082 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912338 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414580 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095646 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.835803 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851069 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821101 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850332 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.652729 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572398 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.822600 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311813 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843084 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839295 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360069 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839190 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.837234 Mulliken charges: 1 1 C -0.250215 2 C 0.156578 3 C -0.047082 4 C 0.087662 5 C -0.414580 6 C -0.095646 7 H 0.164197 8 H 0.148931 9 H 0.178899 10 H 0.149668 11 O -0.652729 12 O -0.572398 13 S 1.177400 14 C -0.311813 15 H 0.156916 16 H 0.160705 17 C -0.360069 18 H 0.160810 19 H 0.162766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086018 2 C 0.305509 3 C -0.047082 4 C 0.087662 5 C -0.235681 6 C 0.054022 11 O -0.652729 12 O -0.572398 13 S 1.177400 14 C 0.005808 17 C -0.036494 APT charges: 1 1 C -0.365533 2 C 0.368525 3 C -0.046712 4 C 0.177689 5 C -0.547106 6 C -0.051580 7 H 0.202670 8 H 0.104690 9 H 0.170788 10 H 0.173207 11 O -0.714668 12 O -0.772876 13 S 1.409433 14 C -0.393403 15 H 0.202102 16 H 0.170113 17 C -0.468717 18 H 0.205931 19 H 0.175455 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162863 2 C 0.473214 3 C -0.046712 4 C 0.177689 5 C -0.376318 6 C 0.121627 11 O -0.714668 12 O -0.772876 13 S 1.409433 14 C -0.021188 17 C -0.087331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7562 Y= -1.5141 Z= 3.5025 Tot= 3.8900 N-N= 3.528279748346D+02 E-N=-6.337279872191D+02 KE=-3.453670044692D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173090 -0.998807 2 O -1.112656 -0.981508 3 O -1.038919 -0.956313 4 O -1.012026 -1.000978 5 O -0.983489 -0.946062 6 O -0.903090 -0.878571 7 O -0.865727 -0.847378 8 O -0.798887 -0.728228 9 O -0.781777 -0.749526 10 O -0.711293 -0.715787 11 O -0.645865 -0.621748 12 O -0.637447 -0.551002 13 O -0.613032 -0.595405 14 O -0.597676 -0.544845 15 O -0.556911 -0.514821 16 O -0.547797 -0.455914 17 O -0.527844 -0.491471 18 O -0.519108 -0.510230 19 O -0.504809 -0.471594 20 O -0.494269 -0.421038 21 O -0.472665 -0.400544 22 O -0.467088 -0.398354 23 O -0.452910 -0.421666 24 O -0.433325 -0.421729 25 O -0.409211 -0.345636 26 O -0.397244 -0.289681 27 O -0.387882 -0.366407 28 O -0.360093 -0.364133 29 O -0.321861 -0.278974 30 V -0.008853 -0.212905 31 V -0.001722 -0.250348 32 V 0.017877 -0.189925 33 V 0.034448 -0.194924 34 V 0.041611 -0.142611 35 V 0.063334 -0.236828 36 V 0.113763 -0.216514 37 V 0.116521 -0.147292 38 V 0.126983 -0.230008 39 V 0.135474 -0.201800 40 V 0.136045 -0.215797 41 V 0.148347 -0.241097 42 V 0.183326 -0.237987 43 V 0.188817 -0.256887 44 V 0.201558 -0.212927 45 V 0.202664 -0.185759 46 V 0.203840 -0.172718 47 V 0.204272 -0.195150 48 V 0.206947 -0.169376 49 V 0.209792 -0.163946 50 V 0.211836 -0.215375 51 V 0.213489 -0.224018 52 V 0.221166 -0.246283 53 V 0.223851 -0.241903 54 V 0.228152 -0.129188 55 V 0.232239 -0.122645 56 V 0.235164 -0.246522 57 V 0.267638 -0.036072 Total kinetic energy from orbitals=-3.453670044692D+01 Exact polarizability: 89.187 7.490 110.077 9.822 12.788 79.805 Approx polarizability: 63.273 7.826 92.943 9.996 9.840 63.873 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 --- -1.2787 -0.2571 -0.0464 0.0880 1.3059 1.7129 Low frequencies --- 55.6722 111.1493 177.5545 Diagonal vibrational polarizability: 31.2259830 11.5872734 24.3975805 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 -- 55.6722 111.1493 177.5545 Red. masses -- 4.0853 6.3265 5.3425 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3175 4.3207 4.9672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.08 0.04 0.09 0.01 0.16 -0.04 0.08 2 6 -0.01 -0.02 0.06 -0.02 0.03 0.00 -0.08 -0.08 0.13 3 6 0.06 0.04 -0.03 -0.07 0.00 0.00 -0.06 -0.07 0.08 4 6 -0.01 -0.01 0.06 -0.10 0.01 0.00 -0.03 -0.05 0.03 5 6 0.04 0.02 0.00 -0.02 0.11 -0.09 -0.01 -0.01 0.02 6 6 0.03 0.04 0.04 0.02 0.13 -0.02 0.16 0.00 0.04 7 1 -0.04 0.04 0.11 0.07 0.09 0.04 0.31 -0.06 0.10 8 1 -0.04 -0.03 0.10 -0.03 -0.01 0.04 -0.11 -0.14 0.21 9 1 0.07 0.04 -0.04 -0.03 0.16 -0.14 0.00 0.04 -0.04 10 1 0.06 0.06 0.03 0.04 0.17 -0.02 0.30 0.02 0.00 11 8 -0.12 -0.05 -0.12 0.41 -0.07 -0.02 0.09 0.12 0.21 12 8 0.02 -0.09 0.05 -0.08 0.07 -0.09 -0.22 0.07 -0.09 13 16 -0.02 0.00 -0.05 0.05 -0.07 0.00 -0.09 -0.04 -0.06 14 6 0.19 0.16 -0.23 -0.09 -0.06 0.02 0.11 0.06 -0.18 15 1 0.24 0.21 -0.30 -0.07 -0.08 0.04 0.16 0.08 -0.23 16 1 0.26 0.23 -0.33 -0.12 -0.09 0.02 0.21 0.15 -0.36 17 6 -0.11 -0.10 0.23 -0.27 -0.12 0.18 0.05 0.03 -0.13 18 1 -0.16 -0.15 0.30 -0.33 -0.13 0.22 0.11 0.10 -0.24 19 1 -0.16 -0.14 0.30 -0.37 -0.24 0.31 0.07 0.03 -0.17 4 5 6 A A A Frequencies -- 226.4524 293.3010 302.7491 Red. masses -- 7.0832 6.4264 3.2775 Frc consts -- 0.2140 0.3257 0.1770 IR Inten -- 14.5855 5.3058 5.4927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.06 0.10 -0.20 -0.10 0.07 -0.02 -0.05 0.00 2 6 -0.02 -0.04 0.02 -0.06 -0.05 0.07 -0.05 -0.03 0.01 3 6 0.04 0.00 -0.08 -0.10 -0.08 0.04 -0.03 -0.03 -0.01 4 6 0.09 0.00 -0.11 -0.03 -0.10 0.04 0.00 -0.05 0.00 5 6 0.11 -0.01 -0.13 0.00 -0.10 0.00 0.00 -0.01 -0.01 6 6 -0.10 0.08 0.02 -0.02 -0.12 -0.01 0.13 -0.06 -0.07 7 1 -0.46 0.13 0.23 -0.40 -0.06 0.11 -0.01 -0.05 0.01 8 1 0.01 -0.07 0.04 0.07 -0.02 -0.03 -0.01 -0.01 -0.03 9 1 0.17 0.03 -0.20 -0.05 -0.16 0.08 -0.05 -0.02 0.03 10 1 -0.21 0.15 0.07 0.03 -0.12 -0.03 0.32 -0.10 -0.13 11 8 0.01 0.27 0.31 0.24 0.09 -0.22 0.07 0.05 -0.01 12 8 0.07 -0.15 0.07 -0.04 0.08 0.17 0.06 -0.09 0.15 13 16 0.04 -0.02 -0.19 -0.02 0.19 -0.03 0.01 0.05 -0.01 14 6 -0.04 -0.09 0.04 0.00 -0.12 -0.12 -0.06 0.22 0.09 15 1 -0.10 -0.15 0.14 0.13 -0.16 -0.15 -0.27 0.37 0.03 16 1 -0.05 -0.10 0.03 -0.04 -0.14 -0.26 0.10 0.35 0.25 17 6 0.01 -0.08 0.09 0.18 -0.01 0.07 -0.13 -0.08 -0.15 18 1 0.02 -0.13 0.13 0.38 -0.08 0.04 -0.28 0.04 -0.20 19 1 -0.06 -0.11 0.21 0.20 0.16 0.16 -0.14 -0.24 -0.26 7 8 9 A A A Frequencies -- 345.4240 363.7035 392.4375 Red. masses -- 3.5127 6.8693 2.6571 Frc consts -- 0.2469 0.5354 0.2411 IR Inten -- 0.8962 35.0484 2.5118 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.16 -0.11 -0.10 0.13 0.00 0.02 2 6 -0.09 0.06 -0.01 0.05 -0.03 -0.03 0.03 -0.08 0.00 3 6 -0.09 0.08 -0.07 0.11 0.06 0.06 -0.05 -0.11 -0.10 4 6 -0.07 0.05 -0.05 -0.11 0.13 0.11 -0.05 -0.08 -0.13 5 6 -0.04 0.04 -0.06 -0.17 0.01 0.06 -0.06 0.02 -0.06 6 6 0.23 0.00 -0.13 -0.13 -0.02 -0.02 -0.06 0.08 0.05 7 1 0.13 0.01 -0.07 0.51 -0.18 -0.21 0.30 -0.02 0.03 8 1 -0.09 0.07 -0.02 -0.11 0.05 -0.03 0.09 -0.14 0.04 9 1 -0.11 0.07 -0.04 -0.03 -0.06 0.04 -0.13 0.10 -0.09 10 1 0.60 -0.06 -0.26 -0.20 -0.02 0.01 -0.18 0.18 0.10 11 8 -0.04 -0.02 0.07 0.19 0.07 -0.02 0.00 0.00 0.00 12 8 0.04 -0.10 0.13 0.16 -0.26 0.04 0.02 -0.01 0.00 13 16 0.01 -0.03 0.05 -0.19 0.01 -0.10 -0.02 0.02 0.03 14 6 -0.09 -0.10 -0.10 0.10 -0.02 0.08 -0.10 0.12 0.00 15 1 0.02 -0.21 -0.05 0.17 -0.01 0.03 -0.35 0.25 -0.01 16 1 -0.20 -0.18 -0.20 0.00 -0.10 0.14 0.10 0.27 0.14 17 6 0.05 0.08 0.09 -0.02 0.19 0.07 0.14 -0.05 0.08 18 1 0.19 -0.03 0.14 -0.01 0.11 0.15 0.37 -0.22 0.13 19 1 0.06 0.24 0.19 0.06 0.32 0.00 0.13 0.20 0.27 10 11 12 A A A Frequencies -- 445.4399 470.6303 512.2170 Red. masses -- 3.3263 2.9834 3.6134 Frc consts -- 0.3889 0.3893 0.5586 IR Inten -- 12.2012 7.9487 10.0217 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.08 0.08 0.03 2 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 3 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 4 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 5 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 6 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 7 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 8 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 9 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 10 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 11 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.02 12 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 13 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 14 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 15 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 16 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 17 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 18 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 19 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 13 14 15 A A A Frequencies -- 562.0081 614.5571 618.2477 Red. masses -- 2.7398 1.8405 1.2965 Frc consts -- 0.5099 0.4096 0.2920 IR Inten -- 9.0301 6.2672 5.1046 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 2 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 3 6 -0.05 0.04 0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 4 6 0.15 -0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 5 6 0.14 0.06 0.07 0.04 0.10 0.02 -0.02 0.00 0.04 6 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 7 1 0.32 0.02 -0.19 0.08 0.04 0.01 -0.10 0.07 -0.03 8 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 0.05 0.04 -0.05 9 1 0.14 0.04 0.08 0.06 0.10 0.00 0.00 0.02 0.02 10 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 0.02 -0.05 0.01 11 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 12 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 13 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 14 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 15 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 16 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 0.34 0.32 -0.54 17 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 0.01 0.00 0.00 18 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 0.07 0.05 -0.10 19 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 -0.02 -0.02 0.04 16 17 18 A A A Frequencies -- 630.4991 697.8896 751.2767 Red. masses -- 6.4431 3.5333 4.7996 Frc consts -- 1.5091 1.0139 1.5961 IR Inten -- 59.7838 47.3770 3.1234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 2 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 3 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 4 6 0.00 0.02 -0.06 -0.03 -0.02 -0.01 0.18 0.17 -0.28 5 6 -0.07 0.04 0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 6 6 0.02 0.02 -0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 7 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 8 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 9 1 -0.04 0.06 0.00 -0.30 0.07 0.34 -0.16 -0.04 0.23 10 1 0.25 -0.07 -0.13 0.34 -0.26 -0.16 0.25 -0.22 -0.05 11 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 12 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 0.10 -0.03 -0.07 13 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 14 6 0.06 -0.01 0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 15 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 16 1 0.12 0.03 0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 17 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.02 18 1 0.24 0.05 -0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 19 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 19 20 21 A A A Frequencies -- 821.3104 837.5877 864.4235 Red. masses -- 2.3183 3.9183 1.8658 Frc consts -- 0.9214 1.6196 0.8214 IR Inten -- 14.0554 3.1100 15.1096 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 2 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 3 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 4 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 5 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 6 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 7 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 8 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 9 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 10 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 11 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 13 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 14 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 15 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 16 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 17 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 18 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 19 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 22 23 24 A A A Frequencies -- 932.0575 948.8236 966.8458 Red. masses -- 1.7884 1.5847 1.5876 Frc consts -- 0.9154 0.8406 0.8744 IR Inten -- 7.2863 9.8263 3.2084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.06 0.01 -0.03 0.12 -0.04 -0.05 2 6 0.02 0.15 0.09 0.00 0.05 0.01 0.02 0.02 0.00 3 6 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 4 6 -0.02 0.00 0.00 0.03 -0.01 0.01 -0.01 0.00 0.01 5 6 0.08 0.05 0.03 -0.12 -0.02 -0.05 0.06 0.02 0.01 6 6 0.01 -0.02 -0.04 -0.03 0.03 -0.01 -0.14 0.02 0.05 7 1 0.13 -0.10 -0.26 -0.30 0.08 0.03 -0.53 0.09 0.12 8 1 -0.11 0.15 0.11 -0.09 0.07 0.03 -0.05 0.03 0.01 9 1 0.12 -0.01 0.05 -0.26 0.02 0.01 0.26 0.00 -0.09 10 1 -0.18 -0.05 0.01 0.13 0.10 -0.05 0.63 -0.19 -0.23 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 8 -0.02 -0.03 -0.01 -0.03 -0.01 0.02 -0.03 -0.02 0.02 13 16 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 14 6 0.03 -0.12 -0.05 0.02 -0.06 -0.02 -0.01 -0.01 -0.01 15 1 -0.47 0.26 -0.15 -0.21 0.13 -0.07 -0.06 0.02 -0.01 16 1 0.41 0.20 0.38 0.21 0.09 0.19 0.02 0.01 0.03 17 6 -0.03 0.00 -0.02 0.11 0.00 0.08 -0.04 -0.01 -0.03 18 1 0.11 -0.10 0.02 -0.37 0.33 -0.06 0.14 -0.13 0.02 19 1 -0.01 0.18 0.08 0.05 -0.52 -0.26 -0.01 0.19 0.09 25 26 27 A A A Frequencies -- 1029.6003 1035.7847 1041.9735 Red. masses -- 1.3846 3.1575 1.4125 Frc consts -- 0.8648 1.9958 0.9035 IR Inten -- 14.8934 67.9964 131.6253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 2 6 0.03 0.01 -0.01 0.29 0.08 -0.07 0.06 0.01 0.01 3 6 0.01 0.00 -0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 4 6 -0.03 -0.03 0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 5 6 -0.01 0.01 0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 7 1 0.01 -0.02 -0.04 0.09 -0.11 -0.44 0.01 -0.01 -0.11 8 1 0.03 -0.01 0.00 0.45 -0.13 0.01 0.09 -0.11 0.11 9 1 0.05 0.04 -0.06 -0.15 0.06 0.09 -0.05 -0.03 0.06 10 1 -0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 11 8 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 12 8 -0.02 -0.01 0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 13 16 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 14 6 -0.03 -0.02 0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 15 1 0.10 0.07 -0.13 0.00 -0.26 0.32 0.37 0.26 -0.45 16 1 0.08 0.08 -0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 17 6 0.09 0.07 -0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 18 1 -0.34 -0.28 0.50 -0.08 0.10 -0.02 0.08 0.11 -0.15 19 1 -0.34 -0.30 0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 28 29 30 A A A Frequencies -- 1060.8608 1073.9692 1091.8655 Red. masses -- 2.0668 2.3493 1.9599 Frc consts -- 1.3704 1.5965 1.3767 IR Inten -- 9.5341 139.0839 118.4013 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.10 -0.01 0.03 -0.08 0.01 0.04 0.01 2 6 0.01 -0.02 0.15 -0.01 -0.01 0.12 0.03 0.02 -0.02 3 6 0.00 -0.02 0.00 0.01 -0.03 -0.02 -0.01 0.01 0.01 4 6 -0.01 0.00 0.01 -0.03 -0.01 -0.03 0.00 0.00 0.03 5 6 0.01 -0.09 -0.03 -0.02 0.06 0.02 0.06 -0.06 -0.04 6 6 -0.03 0.04 -0.09 0.01 -0.04 -0.01 -0.03 0.04 -0.03 7 1 0.00 0.13 -0.01 -0.14 -0.02 -0.32 0.11 0.06 0.20 8 1 0.02 -0.44 0.60 0.10 -0.26 0.33 0.11 -0.02 -0.03 9 1 -0.05 -0.35 0.27 0.23 0.34 -0.42 -0.45 -0.43 0.64 10 1 -0.08 -0.27 -0.13 -0.16 -0.39 -0.03 0.11 0.17 -0.04 11 8 0.00 -0.10 0.05 -0.01 0.18 -0.10 0.00 0.15 -0.09 12 8 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 13 16 0.00 0.05 -0.02 0.00 -0.09 0.06 -0.01 -0.09 0.04 14 6 0.01 0.03 -0.01 0.01 0.04 0.01 0.00 -0.01 -0.01 15 1 0.01 -0.08 0.10 0.10 -0.08 0.08 -0.05 0.01 0.01 16 1 -0.10 -0.07 0.06 -0.11 -0.07 -0.01 0.02 0.01 0.03 17 6 0.00 0.01 -0.01 0.03 0.01 0.02 -0.01 0.01 -0.03 18 1 -0.02 -0.03 0.04 -0.10 0.09 0.00 -0.01 -0.08 0.08 19 1 -0.03 0.00 0.04 0.00 -0.13 -0.05 -0.05 0.06 0.09 31 32 33 A A A Frequencies -- 1118.4210 1145.9316 1195.4673 Red. masses -- 1.7407 1.1682 1.4580 Frc consts -- 1.2829 0.9038 1.2277 IR Inten -- 52.1883 3.5598 6.0477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 2 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 3 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.04 4 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 5 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 6 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 7 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 8 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.06 9 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 10 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 11 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 13 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 15 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 16 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 17 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 18 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 19 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 34 35 36 A A A Frequencies -- 1198.6147 1225.3409 1258.0942 Red. masses -- 1.5016 2.2708 1.8267 Frc consts -- 1.2711 2.0088 1.7035 IR Inten -- 20.4902 13.9374 41.9061 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 2 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 3 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 4 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 5 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 6 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 7 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.03 -0.02 8 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 9 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 10 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 11 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 12 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 13 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 15 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.04 -0.01 16 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 17 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 18 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 19 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 37 38 39 A A A Frequencies -- 1311.4007 1312.7475 1330.4826 Red. masses -- 2.2505 2.4332 1.1570 Frc consts -- 2.2804 2.4705 1.2067 IR Inten -- 16.3935 0.3021 18.1726 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 -0.02 0.02 -0.01 3 6 0.00 -0.01 0.00 -0.06 0.20 0.08 0.04 -0.02 0.01 4 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 -0.04 0.03 -0.01 5 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 0.03 -0.03 0.02 6 6 0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 0.01 -0.01 7 1 -0.22 -0.13 -0.58 -0.05 -0.05 -0.21 -0.01 0.00 0.00 8 1 -0.04 -0.01 -0.03 0.13 -0.15 0.02 0.06 -0.04 0.02 9 1 -0.09 0.03 -0.07 0.16 -0.07 0.04 -0.05 0.07 -0.04 10 1 -0.18 -0.60 -0.12 0.04 0.10 0.00 0.01 0.03 0.00 11 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.04 0.00 0.03 15 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 -0.38 0.29 -0.08 16 1 -0.02 -0.02 -0.04 0.37 0.26 0.41 -0.28 -0.23 -0.33 17 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.05 0.01 18 1 -0.08 0.07 -0.03 0.14 -0.11 0.03 0.39 -0.27 0.10 19 1 0.00 0.16 0.10 -0.03 -0.42 -0.26 -0.05 -0.43 -0.28 40 41 42 A A A Frequencies -- 1350.8276 1736.9541 1790.8897 Red. masses -- 1.4498 8.5754 9.7420 Frc consts -- 1.5587 15.2434 18.4092 IR Inten -- 40.2204 6.4387 6.4778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.21 0.37 0.40 0.00 0.01 0.00 2 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 3 6 -0.01 -0.09 -0.07 0.00 0.01 0.00 0.25 -0.07 0.12 4 6 0.07 0.06 0.08 0.00 -0.01 -0.01 -0.29 0.54 0.12 5 6 -0.01 -0.02 -0.01 0.02 0.03 0.03 0.04 -0.03 0.01 6 6 0.00 0.01 -0.01 -0.21 -0.44 -0.33 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 0.03 0.30 -0.12 0.00 0.01 0.00 8 1 -0.13 0.10 -0.03 -0.02 0.16 -0.15 0.02 -0.04 -0.01 9 1 -0.14 0.11 -0.06 -0.03 0.16 -0.17 -0.09 0.07 -0.03 10 1 -0.02 -0.04 -0.01 -0.06 0.11 -0.29 0.00 0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 15 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 16 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 17 6 -0.05 0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 18 1 0.44 -0.30 0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 19 1 -0.05 -0.32 -0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 43 44 45 A A A Frequencies -- 1803.4287 2705.5550 2720.2754 Red. masses -- 9.9228 1.0676 1.0705 Frc consts -- 19.0143 4.6043 4.6672 IR Inten -- 0.4985 55.5574 39.7289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 3 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 8 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 9 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 10 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 16 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 17 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 18 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 19 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.07 -0.07 46 47 48 A A A Frequencies -- 2723.7361 2729.4029 2757.8938 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7834 4.7989 4.8051 IR Inten -- 79.0374 75.9911 100.4232 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 -0.01 -0.03 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 8 1 0.03 0.07 0.06 0.01 0.02 0.01 0.00 0.01 0.01 9 1 0.03 0.06 0.06 -0.10 -0.18 -0.18 0.03 0.06 0.06 10 1 0.00 0.00 -0.01 0.01 -0.01 0.04 0.25 -0.14 0.83 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.25 0.43 0.43 0.05 0.08 0.08 0.00 0.00 0.00 16 1 -0.47 0.54 0.01 -0.08 0.09 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 -0.01 0.06 0.02 0.05 0.00 0.00 0.00 18 1 0.03 0.07 0.06 -0.20 -0.45 -0.40 0.00 0.00 0.00 19 1 0.11 -0.04 0.05 -0.60 0.25 -0.27 0.02 -0.01 0.01 49 50 51 A A A Frequencies -- 2773.0101 2781.0500 2789.7353 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.5249 169.3779 124.2544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.13 0.85 -0.17 0.01 0.06 -0.01 -0.01 -0.07 0.01 8 1 0.02 0.04 0.04 0.01 0.02 0.02 -0.01 -0.01 -0.01 9 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 0.02 0.03 0.03 10 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 0.02 -0.01 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.05 0.00 -0.03 0.02 0.00 0.02 15 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 -0.10 -0.22 -0.20 16 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 -0.19 0.24 0.02 17 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 -0.05 -0.01 18 1 0.01 0.02 0.02 0.12 0.22 0.21 0.24 0.44 0.42 19 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 -0.52 0.18 -0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 1329.671671611.099801862.23361 X 0.99514 -0.07498 0.06378 Y 0.07167 0.99603 0.05276 Z -0.06748 -0.04793 0.99657 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35728 1.12019 0.96913 Zero-point vibrational energy 353111.1 (Joules/Mol) 84.39558 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.92 255.46 325.81 421.99 (Kelvin) 435.59 496.99 523.29 564.63 640.89 677.13 736.97 808.60 884.21 889.52 907.15 1004.11 1080.92 1181.68 1205.10 1243.71 1341.02 1365.14 1391.07 1481.36 1490.26 1499.17 1526.34 1545.20 1570.95 1609.16 1648.74 1720.01 1724.54 1762.99 1810.11 1886.81 1888.75 1914.27 1943.54 2499.09 2576.69 2594.73 3892.69 3913.86 3918.84 3927.00 3967.99 3989.74 4001.31 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111727 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.483 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.014 24.450 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143926D-45 -45.841860 -105.554784 Total V=0 0.104824D+17 16.020459 36.888470 Vib (Bot) 0.235141D-59 -59.628671 -137.300090 Vib (Bot) 1 0.371106D+01 0.569498 1.311319 Vib (Bot) 2 0.184222D+01 0.265341 0.610971 Vib (Bot) 3 0.113215D+01 0.053906 0.124123 Vib (Bot) 4 0.871097D+00 -0.059933 -0.138002 Vib (Bot) 5 0.650825D+00 -0.186536 -0.429514 Vib (Bot) 6 0.627191D+00 -0.202600 -0.466504 Vib (Bot) 7 0.535704D+00 -0.271075 -0.624173 Vib (Bot) 8 0.502709D+00 -0.298683 -0.687743 Vib (Bot) 9 0.456678D+00 -0.340390 -0.783778 Vib (Bot) 10 0.386405D+00 -0.412957 -0.950869 Vib (Bot) 11 0.358210D+00 -0.445862 -1.026635 Vib (Bot) 12 0.317371D+00 -0.498433 -1.147684 Vib (Bot) 13 0.276007D+00 -0.559079 -1.287328 Vib (Bot) 14 0.239327D+00 -0.621008 -1.429925 Vib (Bot) 15 0.236978D+00 -0.625292 -1.439788 Vib (V=0) 0.171257D+03 2.233648 5.143164 Vib (V=0) 1 0.424460D+01 0.627836 1.445647 Vib (V=0) 2 0.240887D+01 0.381813 0.879157 Vib (V=0) 3 0.173765D+01 0.239962 0.552533 Vib (V=0) 4 0.150440D+01 0.177362 0.408391 Vib (V=0) 5 0.132072D+01 0.120809 0.278173 Vib (V=0) 6 0.130210D+01 0.114645 0.263980 Vib (V=0) 7 0.123279D+01 0.090889 0.209279 Vib (V=0) 8 0.120903D+01 0.082435 0.189814 Vib (V=0) 9 0.117717D+01 0.070838 0.163110 Vib (V=0) 10 0.113191D+01 0.053812 0.123906 Vib (V=0) 11 0.111507D+01 0.047303 0.108920 Vib (V=0) 12 0.109222D+01 0.038310 0.088212 Vib (V=0) 13 0.107112D+01 0.029839 0.068706 Vib (V=0) 14 0.105433D+01 0.022975 0.052902 Vib (V=0) 15 0.105332D+01 0.022559 0.051943 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714985D+06 5.854297 13.480017 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001159 0.000012737 0.000005350 2 6 -0.000010967 -0.000027351 -0.000036465 3 6 0.000014855 0.000010369 0.000018213 4 6 0.000018660 0.000002121 0.000013004 5 6 -0.000031891 0.000010016 -0.000057726 6 6 -0.000003837 0.000000614 -0.000005014 7 1 -0.000001519 0.000000136 0.000000817 8 1 0.000004030 0.000007472 0.000009880 9 1 0.000014109 -0.000003471 0.000011269 10 1 -0.000003633 -0.000004848 -0.000002428 11 8 -0.000018599 -0.000012963 0.000009533 12 8 -0.000011802 0.000015627 0.000023243 13 16 0.000035164 -0.000005568 0.000022539 14 6 -0.000014947 0.000003224 -0.000010810 15 1 0.000003772 -0.000004431 0.000000214 16 1 0.000006915 0.000000194 0.000000413 17 6 -0.000005756 -0.000005745 -0.000003802 18 1 0.000002088 0.000001304 0.000000499 19 1 0.000004516 0.000000563 0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057726 RMS 0.000014786 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037197 RMS 0.000006546 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 --- 0.00220 0.00756 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03558 0.03867 0.04373 0.04505 0.04941 Eigenvalues --- 0.05620 0.05751 0.08011 0.08482 0.08547 Eigenvalues --- 0.08720 0.09495 0.09669 0.09932 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15112 Eigenvalues --- 0.15567 0.16563 0.20015 0.25079 0.25909 Eigenvalues --- 0.26107 0.26827 0.26916 0.27072 0.27924 Eigenvalues --- 0.28085 0.28588 0.30254 0.32570 0.34547 Eigenvalues --- 0.36376 0.43389 0.48690 0.64547 0.77297 Eigenvalues --- 0.78143 Angle between quadratic step and forces= 66.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046901 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 0.00000 0.00000 0.00001 0.00001 2.86189 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53725 R3 2.03988 0.00000 0.00000 0.00000 0.00000 2.03988 R4 2.88501 0.00001 0.00000 0.00003 0.00003 2.88504 R5 2.09455 0.00001 0.00000 0.00004 0.00004 2.09459 R6 2.72901 -0.00002 0.00000 -0.00009 -0.00009 2.72892 R7 2.80503 0.00001 0.00000 -0.00001 -0.00001 2.80502 R8 2.51963 -0.00001 0.00000 -0.00001 -0.00001 2.51962 R9 2.85320 0.00002 0.00000 0.00010 0.00010 2.85330 R10 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52336 R11 2.82104 0.00000 0.00000 0.00004 0.00004 2.82109 R12 2.08715 0.00000 0.00000 0.00004 0.00004 2.08719 R13 3.55147 -0.00004 0.00000 -0.00031 -0.00031 3.55116 R14 2.04666 0.00000 0.00000 0.00001 0.00001 2.04666 R15 2.75130 -0.00002 0.00000 -0.00004 -0.00004 2.75125 R16 3.21645 0.00001 0.00000 0.00011 0.00011 3.21656 R17 2.04291 0.00000 0.00000 -0.00002 -0.00002 2.04289 R18 2.04472 0.00001 0.00000 0.00003 0.00003 2.04475 R19 2.04071 0.00000 0.00000 -0.00001 -0.00001 2.04070 R20 2.04217 0.00000 0.00000 0.00002 0.00002 2.04219 A1 2.00673 -0.00001 0.00000 -0.00004 -0.00004 2.00670 A2 2.07735 0.00000 0.00000 0.00002 0.00002 2.07737 A3 2.19879 0.00000 0.00000 0.00001 0.00001 2.19880 A4 1.89797 0.00001 0.00000 0.00012 0.00012 1.89809 A5 2.00225 0.00000 0.00000 -0.00009 -0.00009 2.00216 A6 1.86392 0.00000 0.00000 -0.00003 -0.00003 1.86389 A7 1.99554 -0.00001 0.00000 -0.00012 -0.00012 1.99541 A8 1.89133 0.00001 0.00000 -0.00001 -0.00001 1.89132 A9 1.80319 0.00000 0.00000 0.00013 0.00013 1.80332 A10 1.96110 0.00000 0.00000 -0.00004 -0.00004 1.96106 A11 2.13024 0.00000 0.00000 0.00001 0.00001 2.13025 A12 2.19184 0.00000 0.00000 0.00003 0.00003 2.19187 A13 1.96106 -0.00001 0.00000 -0.00002 -0.00002 1.96104 A14 2.18221 0.00001 0.00000 0.00005 0.00005 2.18226 A15 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A16 1.92265 0.00000 0.00000 -0.00007 -0.00007 1.92258 A17 1.97268 -0.00001 0.00000 -0.00023 -0.00023 1.97246 A18 1.81519 0.00001 0.00000 0.00021 0.00021 1.81540 A19 1.98937 0.00000 0.00000 -0.00002 -0.00002 1.98935 A20 1.82955 -0.00001 0.00000 -0.00005 -0.00005 1.82951 A21 1.92078 0.00001 0.00000 0.00020 0.00020 1.92098 A22 2.02641 0.00000 0.00000 -0.00003 -0.00003 2.02638 A23 2.18549 0.00000 0.00000 0.00005 0.00005 2.18553 A24 2.07127 0.00000 0.00000 -0.00002 -0.00002 2.07125 A25 2.03453 0.00000 0.00000 -0.00008 -0.00008 2.03446 A26 1.86862 0.00000 0.00000 0.00000 0.00000 1.86861 A27 1.69169 0.00001 0.00000 0.00003 0.00003 1.69172 A28 1.94217 0.00001 0.00000 0.00026 0.00026 1.94242 A29 2.15649 0.00000 0.00000 0.00004 0.00004 2.15653 A30 2.15354 0.00000 0.00000 0.00000 0.00000 2.15355 A31 1.97309 0.00000 0.00000 -0.00004 -0.00004 1.97305 A32 2.15735 0.00000 0.00000 0.00003 0.00003 2.15738 A33 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A34 1.97162 0.00000 0.00000 -0.00003 -0.00003 1.97159 D1 -0.92813 0.00000 0.00000 -0.00009 -0.00009 -0.92822 D2 3.09585 0.00000 0.00000 0.00005 0.00005 3.09590 D3 1.10940 0.00000 0.00000 -0.00005 -0.00005 1.10935 D4 2.23879 0.00000 0.00000 0.00002 0.00002 2.23882 D5 -0.02041 0.00000 0.00000 0.00016 0.00016 -0.02025 D6 -2.00686 0.00000 0.00000 0.00006 0.00006 -2.00680 D7 0.03612 0.00000 0.00000 0.00018 0.00018 0.03630 D8 -3.11229 0.00000 0.00000 0.00020 0.00020 -3.11209 D9 -3.13285 0.00000 0.00000 0.00006 0.00006 -3.13279 D10 0.00193 0.00000 0.00000 0.00008 0.00008 0.00201 D11 0.88025 0.00000 0.00000 -0.00035 -0.00035 0.87990 D12 -2.26400 0.00000 0.00000 -0.00073 -0.00073 -2.26472 D13 -3.14002 0.00000 0.00000 -0.00046 -0.00046 -3.14049 D14 -0.00108 -0.00001 0.00000 -0.00085 -0.00085 -0.00193 D15 -1.13966 0.00000 0.00000 -0.00038 -0.00038 -1.14004 D16 1.99928 0.00000 0.00000 -0.00076 -0.00076 1.99852 D17 -1.04268 -0.00001 0.00000 -0.00012 -0.00012 -1.04280 D18 0.99925 0.00000 0.00000 0.00001 0.00001 0.99926 D19 3.12249 0.00000 0.00000 -0.00007 -0.00007 3.12242 D20 -0.00284 0.00000 0.00000 0.00058 0.00058 -0.00227 D21 3.12740 0.00000 0.00000 0.00057 0.00057 3.12797 D22 3.14151 0.00001 0.00000 0.00097 0.00097 -3.14070 D23 -0.01143 0.00000 0.00000 0.00097 0.00097 -0.01046 D24 -0.00835 0.00000 0.00000 0.00028 0.00028 -0.00808 D25 -3.13660 0.00000 0.00000 0.00025 0.00025 -3.13635 D26 3.13022 0.00000 0.00000 -0.00016 -0.00016 3.13007 D27 0.00198 0.00000 0.00000 -0.00018 -0.00018 0.00180 D28 -0.87239 0.00000 0.00000 -0.00043 -0.00043 -0.87282 D29 -3.12024 0.00000 0.00000 -0.00016 -0.00016 -3.12040 D30 1.08009 0.00000 0.00000 -0.00041 -0.00041 1.07968 D31 2.28024 0.00000 0.00000 -0.00043 -0.00043 2.27981 D32 0.03238 0.00001 0.00000 -0.00015 -0.00015 0.03223 D33 -2.05047 0.00000 0.00000 -0.00041 -0.00041 -2.05088 D34 -3.13182 0.00000 0.00000 0.00004 0.00004 -3.13177 D35 -0.00926 0.00000 0.00000 0.00009 0.00009 -0.00917 D36 -0.00268 0.00000 0.00000 0.00004 0.00004 -0.00265 D37 3.11987 0.00000 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 17:07:37 2018.