Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_irc_p rod_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------------- endo_irc_prod_opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.82663 -0.60372 0. C -3.1147 -1.104 0.19853 C -4.19014 -0.22419 0.40339 C -3.95882 1.16583 0.39363 C -2.66441 1.65959 0.19081 C -1.5989 0.77704 0.00022 H -5.79773 -0.69444 1.73655 H -0.9959 -1.29105 -0.15516 H -3.28308 -2.1792 0.20018 C -5.55601 -0.74464 0.65229 C -5.12964 2.09493 0.54647 H -2.4873 2.73448 0.17812 H -0.5928 1.16325 -0.15308 H -4.90485 3.13914 0.2493 S -6.83999 0.18233 -0.28995 O -6.14909 1.71252 -0.38466 O -7.98131 0.21069 0.62634 H -5.65964 -1.81412 0.392 H -5.54219 2.09332 1.57345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,9) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.4827 estimate D2E/DX2 ! ! R8 R(4,5) 1.4002 estimate D2E/DX2 ! ! R9 R(4,11) 1.5025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.112 estimate D2E/DX2 ! ! R14 R(10,15) 1.8427 estimate D2E/DX2 ! ! R15 R(10,18) 1.1056 estimate D2E/DX2 ! ! R16 R(11,14) 1.1087 estimate D2E/DX2 ! ! R17 R(11,16) 1.4327 estimate D2E/DX2 ! ! R18 R(11,19) 1.1068 estimate D2E/DX2 ! ! R19 R(15,16) 1.6816 estimate D2E/DX2 ! ! R20 R(15,17) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2462 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.854 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.8998 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1833 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8028 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0129 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4201 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6623 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.9089 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0403 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.774 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.1367 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1477 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9934 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8586 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9582 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0304 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0107 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.3696 estimate D2E/DX2 ! ! A20 A(3,10,15) 112.3005 estimate D2E/DX2 ! ! A21 A(3,10,18) 112.7293 estimate D2E/DX2 ! ! A22 A(7,10,15) 108.9292 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.6462 estimate D2E/DX2 ! ! A24 A(15,10,18) 107.5133 estimate D2E/DX2 ! ! A25 A(4,11,14) 113.4002 estimate D2E/DX2 ! ! A26 A(4,11,16) 108.865 estimate D2E/DX2 ! ! A27 A(4,11,19) 112.5794 estimate D2E/DX2 ! ! A28 A(14,11,16) 102.795 estimate D2E/DX2 ! ! A29 A(14,11,19) 109.0061 estimate D2E/DX2 ! ! A30 A(16,11,19) 109.7218 estimate D2E/DX2 ! ! A31 A(10,15,16) 101.5526 estimate D2E/DX2 ! ! A32 A(10,15,17) 103.4697 estimate D2E/DX2 ! ! A33 A(16,15,17) 109.7515 estimate D2E/DX2 ! ! A34 A(11,16,15) 119.9101 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1697 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.8028 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.8017 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1686 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.4234 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.8867 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.6052 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0847 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.6117 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.3129 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.756 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 1.3194 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.4664 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 177.0168 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.4664 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.0504 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 101.4029 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -136.8417 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -15.2103 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -77.5165 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 44.2389 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 165.8703 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.1218 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.6743 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -177.5443 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 2.2518 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -163.9301 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -50.1721 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 71.7188 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 13.5244 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 127.2824 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -110.8267 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.5681 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.7419 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2283 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.4617 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -30.2123 estimate D2E/DX2 ! ! D38 D(3,10,15,17) -144.0186 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 92.361 estimate D2E/DX2 ! ! D40 D(7,10,15,17) -21.4453 estimate D2E/DX2 ! ! D41 D(18,10,15,16) -154.7767 estimate D2E/DX2 ! ! D42 D(18,10,15,17) 91.417 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 60.9701 estimate D2E/DX2 ! ! D44 D(14,11,16,15) -178.5004 estimate D2E/DX2 ! ! D45 D(19,11,16,15) -62.6398 estimate D2E/DX2 ! ! D46 D(10,15,16,11) -20.8326 estimate D2E/DX2 ! ! D47 D(17,15,16,11) 88.1939 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826625 -0.603715 0.000000 2 6 0 -3.114704 -1.103995 0.198527 3 6 0 -4.190141 -0.224187 0.403387 4 6 0 -3.958822 1.165835 0.393633 5 6 0 -2.664406 1.659591 0.190807 6 6 0 -1.598896 0.777038 0.000219 7 1 0 -5.797727 -0.694440 1.736545 8 1 0 -0.995899 -1.291045 -0.155161 9 1 0 -3.283079 -2.179201 0.200176 10 6 0 -5.556010 -0.744636 0.652286 11 6 0 -5.129641 2.094932 0.546468 12 1 0 -2.487300 2.734483 0.178119 13 1 0 -0.592798 1.163249 -0.153082 14 1 0 -4.904852 3.139145 0.249296 15 16 0 -6.839990 0.182332 -0.289952 16 8 0 -6.149094 1.712525 -0.384658 17 8 0 -7.981309 0.210693 0.626342 18 1 0 -5.659635 -1.814123 0.391998 19 1 0 -5.542186 2.093317 1.573454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396009 0.000000 3 C 2.427544 1.404491 0.000000 4 C 2.798664 2.429553 1.409172 0.000000 5 C 2.420917 2.800042 2.433450 1.400159 0.000000 6 C 1.399407 2.423899 2.807053 2.423879 1.396616 7 H 4.335144 3.119591 2.140743 2.940341 4.212893 8 H 1.089313 2.156251 3.413699 3.887975 3.407325 9 H 2.154875 1.088311 2.164748 3.418087 3.888337 10 C 3.788621 2.508986 1.482706 2.503560 3.788752 11 C 4.300144 3.796600 2.506281 1.502464 2.528517 12 H 3.407607 3.889469 3.421132 2.161592 1.089459 13 H 2.160538 3.409404 3.895576 3.410135 2.157817 14 H 4.852487 4.605588 3.441883 2.193116 2.685535 15 S 5.082890 3.971272 2.769057 3.120208 4.455213 16 O 4.919011 4.180958 2.865199 2.387865 3.532281 17 O 6.239848 5.059177 3.822536 4.140876 5.527970 18 H 4.038653 2.649224 2.165049 3.431168 4.591140 19 H 4.853363 4.243336 2.927099 2.181569 3.222026 6 7 8 9 10 6 C 0.000000 7 H 4.776009 0.000000 8 H 2.159795 5.195387 0.000000 9 H 3.408197 3.299757 2.479169 0.000000 10 C 4.289456 1.112009 4.663169 2.725545 0.000000 11 C 3.808069 3.105353 5.389336 4.668825 2.873349 12 H 2.156966 5.014492 4.305837 4.977755 4.663270 13 H 1.088528 5.840632 2.487178 4.305157 5.377929 14 H 4.070741 4.207791 5.922000 5.560339 3.958556 15 S 5.282702 2.441666 6.028466 4.297520 1.842739 16 O 4.661284 3.227451 5.969047 4.868429 2.732150 17 O 6.438010 2.611484 7.187622 5.288343 2.606799 18 H 4.832929 1.755154 4.724767 2.412073 1.105572 19 H 4.444907 2.804191 5.925432 5.024328 2.983742 11 12 13 14 15 11 C 0.000000 12 H 2.743478 0.000000 13 H 4.684052 2.483467 0.000000 14 H 1.108703 2.452218 4.760240 0.000000 15 S 2.698691 5.067393 6.325215 3.574673 0.000000 16 O 1.432660 3.843156 5.588180 1.996317 1.681606 17 O 3.418881 6.062553 7.490324 4.264104 1.463902 18 H 3.947843 5.549709 5.902092 5.012477 2.417463 19 H 1.106750 3.419120 5.323758 1.803703 2.967902 16 17 18 19 16 O 0.000000 17 O 2.575778 0.000000 18 H 3.644175 3.089493 0.000000 19 H 2.085076 3.223448 4.083836 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 2.980752 -0.948119 -0.189384 2 6 0 1.708790 -1.497552 -0.018862 3 6 0 0.603029 -0.661639 0.207270 4 6 0 0.787677 0.734810 0.247298 5 6 0 2.066221 1.278086 0.072307 6 6 0 3.162052 0.438605 -0.139738 7 1 0 -0.997332 -1.231068 1.510103 8 1 0 3.835139 -1.601641 -0.361244 9 1 0 1.576552 -2.577173 -0.055629 10 6 0 -0.746359 -1.235552 0.426795 11 6 0 -0.414692 1.618587 0.422346 12 1 0 2.207274 2.358067 0.098104 13 1 0 4.155700 0.863153 -0.271323 14 1 0 -0.222931 2.679380 0.163175 15 16 0 -2.053959 -0.319676 -0.493553 16 8 0 -1.414099 1.235014 -0.529796 17 8 0 -3.202078 -0.361097 0.413703 18 1 0 -0.812213 -2.298220 0.128987 19 1 0 -0.834249 1.567625 1.445220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186086 0.6905593 0.5684837 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.632804740259 -1.791685470363 -0.357884292954 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 3.229145856456 -2.829963268108 -0.035643365198 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.139560137378 -1.250315734171 0.391683216279 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 1.488493900324 1.388588998209 0.467326232887 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 3.904592105349 2.415232611044 0.136640998561 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 5.975411535049 0.828844192496 -0.264066100849 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 -1.884684935864 -2.326380600991 2.853681165972 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 7.247361902133 -3.026662216578 -0.682652552894 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 2.979251754324 -4.870151703882 -0.105124207748 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 C10 Shell 10 SP 6 bf 28 - 31 -1.410413655155 -2.334855109652 0.806525494827 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.783655067408 3.058686806185 0.798117905909 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.171144051736 4.456100822201 0.185390270039 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.853135749666 1.631122893023 -0.512725608388 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.421278922238 5.063293773675 0.308356522904 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.881419592792 -0.604100609084 -0.932680121937 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 O16 Shell 16 SP 6 bf 48 - 51 -2.672260129963 2.333839091031 -1.001168471276 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 O17 Shell 17 SP 6 bf 52 - 55 -6.051051318361 -0.682374952014 0.781785456410 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 H18 Shell 18 S 6 bf 56 - 56 -1.534859882606 -4.343007336959 0.243750089550 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.576501959391 2.962382848875 2.731069853710 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 341.0666839801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788704379057E-01 A.U. after 21 cycles NFock= 20 Conv=0.84D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15976 -1.11230 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62150 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45628 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35908 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03074 0.04479 Alpha virt. eigenvalues -- 0.08332 0.11278 0.12338 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11230 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.03084 0.30215 -0.22927 -0.15384 0.35747 2 1PX -0.01766 -0.09682 0.04774 -0.06046 -0.04628 3 1PY 0.00772 0.06940 -0.04223 -0.11346 -0.02790 4 1PZ 0.00308 0.01924 -0.01024 0.00361 0.00555 5 2 C 1S 0.06074 0.31982 -0.18970 0.18540 0.29813 6 1PX -0.02554 0.00047 -0.04193 -0.16790 0.10225 7 1PY 0.02486 0.12437 -0.05126 -0.00262 0.00484 8 1PZ 0.00450 0.00711 0.00219 0.02798 -0.01732 9 3 C 1S 0.16182 0.36636 -0.05406 0.40521 -0.03680 10 1PX -0.04839 0.09409 -0.09512 -0.10378 0.07478 11 1PY 0.02251 0.06068 0.05189 -0.10685 -0.16875 12 1PZ 0.00184 -0.01201 0.01067 0.01593 -0.02847 13 4 C 1S 0.13837 0.38674 0.06257 -0.00689 -0.39685 14 1PX -0.04567 0.06098 -0.15194 -0.11128 0.00365 15 1PY -0.02792 -0.06367 0.06642 -0.16756 -0.10361 16 1PZ -0.00255 -0.01724 0.00573 0.01743 -0.01843 17 5 C 1S 0.04816 0.32922 -0.11858 -0.29845 -0.26230 18 1PX -0.02323 -0.03697 -0.06251 -0.06750 0.14747 19 1PY -0.01916 -0.11789 0.06662 0.03248 -0.03025 20 1PZ 0.00124 -0.00075 0.00872 0.01387 -0.02765 21 6 C 1S 0.02882 0.30160 -0.21281 -0.33313 0.10963 22 1PX -0.01752 -0.11329 0.04745 0.04894 0.05334 23 1PY -0.00498 -0.04304 0.04328 -0.01814 -0.15363 24 1PZ 0.00216 0.01494 -0.00569 -0.00781 -0.01728 25 7 H 1S 0.09896 0.02961 -0.00316 0.17469 -0.01939 26 8 H 1S 0.00656 0.08520 -0.07515 -0.05974 0.15280 27 9 H 1S 0.02073 0.09267 -0.06098 0.09865 0.12772 28 10 C 1S 0.23488 0.08872 -0.00192 0.43908 -0.02208 29 1PX -0.04806 0.10045 0.01275 0.11234 -0.00021 30 1PY 0.07127 0.02478 0.03135 0.01361 -0.02598 31 1PZ -0.03122 -0.00378 -0.00085 -0.01423 -0.01594 32 11 C 1S 0.15806 0.18679 0.35684 -0.09999 -0.26151 33 1PX -0.04322 0.04693 -0.10974 0.03404 -0.18840 34 1PY -0.07043 -0.05137 -0.06273 -0.03295 0.00347 35 1PZ -0.03865 -0.02784 -0.10838 0.04601 -0.06763 36 12 H 1S 0.01417 0.09822 -0.02470 -0.12507 -0.12709 37 13 H 1S 0.00589 0.08462 -0.06891 -0.13344 0.04509 38 14 H 1S 0.04244 0.07006 0.12982 -0.06351 -0.12510 39 15 S 1S 0.57437 -0.15513 -0.07978 0.02131 0.06550 40 1PX -0.07180 0.12570 0.19023 0.13912 0.07446 41 1PY 0.05970 0.00897 0.12900 -0.10041 0.12318 42 1PZ 0.23089 -0.07331 -0.07926 0.00426 -0.04554 43 1D 0 -0.01037 -0.00217 -0.01191 -0.00177 -0.01379 44 1D+1 -0.04491 0.02887 0.03579 0.02806 0.00938 45 1D-1 -0.00798 0.00336 0.00621 -0.00723 -0.00091 46 1D+2 0.02842 -0.01398 -0.02908 -0.00171 -0.02537 47 1D-2 0.00981 -0.00138 0.01287 -0.01702 0.01398 48 16 O 1S 0.31770 0.08621 0.59059 -0.22828 0.42038 49 1PX 0.00153 0.07643 0.13974 -0.01520 -0.07406 50 1PY -0.12365 0.02166 -0.01137 -0.02586 -0.08723 51 1PZ 0.08763 0.03634 0.14007 -0.03895 -0.01484 52 17 O 1S 0.47280 -0.25358 -0.32821 -0.18030 -0.13636 53 1PX 0.23059 -0.09118 -0.09275 -0.02290 -0.01861 54 1PY 0.01615 -0.00234 0.01625 -0.02174 0.02065 55 1PZ -0.14805 0.07372 0.08299 0.04210 0.01468 56 18 H 1S 0.08056 0.03124 -0.01727 0.19316 0.00581 57 19 H 1S 0.06924 0.06545 0.13100 -0.02712 -0.11040 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 1 1 C 1S 0.17379 0.28159 0.23898 -0.00883 -0.21957 2 1PX -0.10729 0.14775 0.04876 -0.15950 -0.08252 3 1PY -0.16598 0.07252 -0.05628 -0.24044 0.11954 4 1PZ 0.00816 -0.01869 -0.01236 0.01055 0.01784 5 2 C 1S 0.32157 -0.12993 -0.10626 0.29630 0.15558 6 1PX 0.07392 0.14234 0.21250 0.10417 -0.21885 7 1PY -0.00094 -0.05813 0.04913 -0.17986 0.00893 8 1PZ -0.01013 -0.02395 -0.03728 -0.02997 0.02804 9 3 C 1S 0.03628 -0.19468 -0.09649 -0.27789 0.12584 10 1PX 0.16233 -0.19861 -0.00244 0.06804 0.12728 11 1PY -0.00940 -0.07078 0.26420 -0.21015 -0.11527 12 1PZ -0.02006 0.03667 -0.00781 -0.03372 -0.05083 13 4 C 1S 0.06085 -0.17408 0.25676 -0.08902 -0.17724 14 1PX -0.13281 -0.18334 -0.07191 0.15283 -0.13970 15 1PY 0.02582 0.13278 -0.01078 0.31351 -0.07143 16 1PZ 0.02318 0.04219 0.02150 -0.00818 0.04297 17 5 C 1S -0.28276 -0.14751 -0.15916 0.29610 -0.08838 18 1PX -0.13762 0.12727 -0.20072 -0.07588 0.25643 19 1PY 0.02519 0.02428 -0.04844 0.17451 -0.01268 20 1PZ 0.02253 -0.01735 0.03228 0.02049 -0.03242 21 6 C 1S -0.28153 0.25239 -0.13753 -0.21487 0.20194 22 1PX 0.03516 0.12513 0.02712 -0.12413 0.07233 23 1PY -0.14748 -0.12665 -0.21035 0.13566 0.16087 24 1PZ -0.01316 -0.02609 -0.01486 0.02625 -0.00027 25 7 H 1S -0.11968 0.16412 -0.08369 0.03767 -0.18891 26 8 H 1S 0.08576 0.16988 0.14991 0.00685 -0.18705 27 9 H 1S 0.14054 -0.03237 -0.09218 0.23353 0.07975 28 10 C 1S -0.28640 0.31238 -0.14565 0.07591 -0.24474 29 1PX 0.05554 -0.08791 -0.14097 -0.16009 0.04928 30 1PY -0.01419 -0.04058 0.14326 -0.10423 0.12484 31 1PZ 0.02117 0.02606 -0.06544 -0.03028 -0.12454 32 11 C 1S 0.31616 0.32924 -0.01613 0.07257 0.21352 33 1PX 0.00071 -0.02272 0.18231 0.05143 -0.05785 34 1PY 0.03982 0.06795 -0.11720 0.11137 0.06486 35 1PZ 0.00539 0.05848 0.09850 0.03177 0.19051 36 12 H 1S -0.12241 -0.04090 -0.11564 0.23102 -0.02775 37 13 H 1S -0.13982 0.15258 -0.09409 -0.13354 0.17224 38 14 H 1S 0.15462 0.16838 -0.06452 0.10068 0.10417 39 15 S 1S -0.20814 0.00453 0.34663 0.20737 0.26402 40 1PX -0.19769 0.07301 0.12413 0.06905 0.00263 41 1PY -0.02252 -0.17526 0.07645 -0.03443 0.07854 42 1PZ 0.02453 0.07027 -0.03669 -0.00269 -0.03212 43 1D 0 0.01540 0.01135 -0.01278 -0.00284 -0.00539 44 1D+1 -0.03381 0.02108 0.01736 0.01344 -0.00242 45 1D-1 0.01240 -0.00377 -0.00399 -0.00722 0.01463 46 1D+2 0.02763 0.01450 -0.02149 -0.01443 -0.00335 47 1D-2 0.00175 -0.02551 0.01194 -0.00637 0.00879 48 16 O 1S -0.08374 -0.24311 -0.18643 -0.04584 -0.21340 49 1PX 0.12540 0.14191 -0.11610 -0.04447 -0.06440 50 1PY 0.17185 0.11875 -0.27788 -0.04804 -0.13053 51 1PZ 0.09450 0.11669 -0.06997 -0.01425 0.10091 52 17 O 1S 0.31526 -0.07372 -0.32431 -0.21801 -0.23228 53 1PX -0.00606 0.01693 0.07909 0.06254 0.10082 54 1PY 0.00097 -0.04314 0.02468 -0.01173 0.04706 55 1PZ -0.02634 0.02773 -0.04605 -0.02816 -0.09748 56 18 H 1S -0.12283 0.16056 -0.13171 0.10640 -0.16637 57 19 H 1S 0.13829 0.17870 0.00808 0.03656 0.21471 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62150 -0.61065 -0.58661 -0.56317 1 1 C 1S 0.04048 -0.03237 0.00465 0.16904 -0.07552 2 1PX 0.23235 0.07052 -0.19027 0.19237 0.17189 3 1PY -0.16727 -0.12517 -0.21919 -0.15780 -0.13111 4 1PZ -0.03852 -0.05540 0.03267 -0.04178 0.03281 5 2 C 1S 0.03359 0.06291 0.04007 -0.15564 0.03946 6 1PX -0.04290 -0.01443 0.28512 -0.01583 -0.05063 7 1PY -0.25689 -0.15127 -0.05923 0.20956 -0.18662 8 1PZ 0.00864 -0.07690 -0.01952 0.01004 0.10816 9 3 C 1S 0.06681 0.03000 -0.05290 0.24021 -0.00064 10 1PX -0.20282 -0.05701 -0.09551 -0.11243 0.14561 11 1PY -0.07406 0.08336 0.21919 -0.03943 0.14491 12 1PZ 0.06868 -0.14527 0.09178 0.00676 0.18152 13 4 C 1S 0.06810 0.06451 -0.06231 -0.17874 0.13572 14 1PX -0.18136 -0.15372 -0.10708 0.11731 0.11785 15 1PY 0.12231 -0.03133 -0.21155 -0.14942 -0.12640 16 1PZ 0.08368 -0.16318 0.06370 -0.02184 0.10422 17 5 C 1S 0.03857 -0.00534 0.09329 0.15714 -0.03793 18 1PX 0.02200 0.05157 0.26977 0.03161 -0.09104 19 1PY 0.25996 0.11298 0.00573 0.28852 -0.05109 20 1PZ 0.02914 -0.08367 -0.01476 0.00831 0.08680 21 6 C 1S 0.03844 0.03725 -0.04107 -0.18075 0.02871 22 1PX 0.26518 0.15834 -0.17695 -0.04860 0.25160 23 1PY 0.10420 0.14048 0.23749 -0.03071 0.11481 24 1PZ -0.02727 -0.05753 0.05481 0.00393 0.02305 25 7 H 1S -0.01737 -0.19346 0.12514 -0.09559 0.23446 26 8 H 1S 0.20693 0.07687 -0.01289 0.26177 0.10791 27 9 H 1S 0.18177 0.13179 0.03169 -0.22683 0.15305 28 10 C 1S -0.01645 -0.08218 0.01183 -0.02107 -0.03934 29 1PX 0.26020 -0.05447 -0.08208 0.21048 -0.10967 30 1PY 0.06261 0.11483 0.21999 0.20519 -0.03511 31 1PZ 0.04480 -0.25866 0.16685 -0.08427 0.36906 32 11 C 1S -0.00199 -0.08251 -0.03518 -0.02650 -0.05991 33 1PX 0.21511 0.04227 -0.22890 -0.20737 -0.08370 34 1PY -0.12627 -0.14208 -0.26940 0.23071 0.03094 35 1PZ 0.12692 -0.41105 0.11730 0.02128 0.00699 36 12 H 1S 0.18615 0.07275 0.06734 0.28576 -0.06262 37 13 H 1S 0.20297 0.15522 -0.07087 -0.13247 0.20677 38 14 H 1S -0.06494 -0.06296 -0.23332 0.11955 -0.02286 39 15 S 1S -0.12123 0.11034 -0.11811 0.06877 0.00583 40 1PX -0.00269 0.05911 0.10615 -0.07569 -0.25220 41 1PY 0.25135 -0.26503 0.01273 -0.02643 -0.04564 42 1PZ -0.08079 0.01989 0.15004 0.01179 0.07932 43 1D 0 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0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76048 42 1PZ 0.00000 1.06320 43 1D 0 0.00000 0.00000 0.08266 44 1D+1 0.00000 0.00000 0.00000 0.06926 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.02894 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1D+2 0.06671 47 1D-2 0.00000 0.10862 48 16 O 1S 0.00000 0.00000 1.86895 49 1PX 0.00000 0.00000 0.00000 1.59221 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50316 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PZ 1.59785 52 17 O 1S 0.00000 1.88471 53 1PX 0.00000 0.00000 1.46017 54 1PY 0.00000 0.00000 0.00000 1.69502 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.65970 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 0.81069 57 19 H 1S 0.00000 0.86361 Gross orbital populations: 1 1 1 C 1S 1.10538 2 1PX 1.02329 3 1PY 1.00375 4 1PZ 0.97841 5 2 C 1S 1.10869 6 1PX 0.98508 7 1PY 1.07188 8 1PZ 1.04102 9 3 C 1S 1.08015 10 1PX 0.91934 11 1PY 0.94679 12 1PZ 0.96075 13 4 C 1S 1.10299 14 1PX 0.97856 15 1PY 0.98152 16 1PZ 1.03927 17 5 C 1S 1.10614 18 1PX 0.97010 19 1PY 1.06331 20 1PZ 0.98387 21 6 C 1S 1.10544 22 1PX 1.05210 23 1PY 0.99096 24 1PZ 1.01858 25 7 H 1S 0.79210 26 8 H 1S 0.85399 27 9 H 1S 0.84607 28 10 C 1S 1.13508 29 1PX 1.09464 30 1PY 1.17683 31 1PZ 1.20486 32 11 C 1S 1.09755 33 1PX 0.88347 34 1PY 1.05144 35 1PZ 0.98555 36 12 H 1S 0.85088 37 13 H 1S 0.84898 38 14 H 1S 0.84572 39 15 S 1S 1.84001 40 1PX 0.75951 41 1PY 0.76048 42 1PZ 1.06320 43 1D 0 0.08266 44 1D+1 0.06926 45 1D-1 0.02894 46 1D+2 0.06671 47 1D-2 0.10862 48 16 O 1S 1.86895 49 1PX 1.59221 50 1PY 1.50316 51 1PZ 1.59785 52 17 O 1S 1.88471 53 1PX 1.46017 54 1PY 1.69502 55 1PZ 1.65970 56 18 H 1S 0.81069 57 19 H 1S 0.86361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110838 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206673 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907027 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102354 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123428 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167084 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.792099 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853985 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846066 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611401 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018014 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850884 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848978 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845720 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779396 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.562165 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699594 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810685 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.863610 Mulliken charges: 1 1 C -0.110838 2 C -0.206673 3 C 0.092973 4 C -0.102354 5 C -0.123428 6 C -0.167084 7 H 0.207901 8 H 0.146015 9 H 0.153934 10 C -0.611401 11 C -0.018014 12 H 0.149116 13 H 0.151022 14 H 0.154280 15 S 1.220604 16 O -0.562165 17 O -0.699594 18 H 0.189315 19 H 0.136390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035177 2 C -0.052739 3 C 0.092973 4 C -0.102354 5 C 0.025688 6 C -0.016062 10 C -0.214184 11 C 0.272656 15 S 1.220604 16 O -0.562165 17 O -0.699594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0875 Y= -0.8260 Z= -0.6319 Tot= 4.2177 N-N= 3.410666839801D+02 E-N=-6.103375258434D+02 KE=-3.436848192087D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159757 -0.937890 2 O -1.112298 -1.079587 3 O -1.071543 -0.938566 4 O -1.004085 -0.990063 5 O -0.982656 -0.936462 6 O -0.916753 -0.876757 7 O -0.870837 -0.846042 8 O -0.806704 -0.727219 9 O -0.787761 -0.760753 10 O -0.716877 -0.689347 11 O -0.653529 -0.585873 12 O -0.621496 -0.559826 13 O -0.610653 -0.550932 14 O -0.586610 -0.584614 15 O -0.563172 -0.500521 16 O -0.544526 -0.497304 17 O -0.535538 -0.492273 18 O -0.527463 -0.491672 19 O -0.518537 -0.446875 20 O -0.494397 -0.437370 21 O -0.476442 -0.434498 22 O -0.468012 -0.421044 23 O -0.456279 -0.360035 24 O -0.448989 -0.416115 25 O -0.406939 -0.292117 26 O -0.399256 -0.282670 27 O -0.366318 -0.388641 28 O -0.359077 -0.383913 29 O -0.326048 -0.275265 30 V -0.005198 -0.252421 31 V -0.002219 -0.275473 32 V 0.010351 -0.147071 33 V 0.030736 -0.158018 34 V 0.044785 -0.116260 35 V 0.083324 -0.234824 36 V 0.112779 -0.148424 37 V 0.123376 -0.197963 38 V 0.133291 -0.196823 39 V 0.156984 -0.230158 40 V 0.164070 -0.217077 41 V 0.168720 -0.170910 42 V 0.173507 -0.205783 43 V 0.175707 -0.223074 44 V 0.183137 -0.228191 45 V 0.190262 -0.240749 46 V 0.195211 -0.245288 47 V 0.199049 -0.258039 48 V 0.204282 -0.250296 49 V 0.207758 -0.123936 50 V 0.209972 -0.213534 51 V 0.213682 -0.148748 52 V 0.215010 -0.226626 53 V 0.217783 -0.228647 54 V 0.221408 -0.192294 55 V 0.230006 -0.123155 56 V 0.234152 -0.106425 57 V 0.266208 -0.030337 Total kinetic energy from orbitals=-3.436848192087D+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 0.000013033 0.000021550 0.000066869 2 6 0.000050172 0.000018364 -0.000052667 3 6 0.000000015 -0.000016847 -0.000087019 4 6 0.000013819 -0.000008525 -0.000042061 5 6 -0.000019139 -0.000012076 0.000078603 6 6 0.000014528 0.000018945 0.000132510 7 1 0.000010922 -0.000020257 -0.000056491 8 1 -0.000001479 0.000004151 0.000009383 9 1 0.000007299 0.000006295 -0.000009014 10 6 -0.000020454 -0.000081597 -0.000143957 11 6 -0.000015461 -0.000020524 -0.000098742 12 1 -0.000005330 -0.000005186 0.000011045 13 1 -0.000014412 -0.000003632 0.000021666 14 1 -0.000001481 -0.000004130 -0.000010226 15 16 -0.000261385 0.000007689 0.000170714 16 8 -0.000003907 -0.000076994 -0.000147816 17 8 0.000231915 0.000129544 0.000187189 18 1 0.000004180 0.000042020 -0.000018164 19 1 -0.000002836 0.000001211 -0.000011823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261385 RMS 0.000075141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322067 RMS 0.000099592 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00800 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04307 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10010 0.11109 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23754 0.24631 0.31243 0.32388 0.32738 Eigenvalues --- 0.32947 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35009 0.36471 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46127 Eigenvalues --- 0.89991 RFO step: Lambda=-4.17176969D-05 EMin= 7.99545557D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01069715 RMS(Int)= 0.00007101 Iteration 2 RMS(Cart)= 0.00008659 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63806 R2 2.64450 -0.00001 0.00000 -0.00017 -0.00016 2.64433 R3 2.05850 -0.00001 0.00000 -0.00001 -0.00001 2.05849 R4 2.65410 0.00003 0.00000 0.00017 0.00017 2.65427 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.66295 -0.00002 0.00000 0.00029 0.00029 2.66324 R7 2.80191 0.00003 0.00000 0.00050 0.00050 2.80241 R8 2.64592 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R9 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R10 2.63922 -0.00004 0.00000 -0.00019 -0.00019 2.63903 R11 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R12 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R13 2.10139 -0.00006 0.00000 -0.00018 -0.00018 2.10121 R14 3.48227 -0.00007 0.00000 -0.00008 -0.00009 3.48219 R15 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R16 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R17 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R18 2.09145 -0.00001 0.00000 -0.00003 -0.00003 2.09142 R19 3.17777 -0.00007 0.00000 -0.00047 -0.00047 3.17730 R20 2.76637 -0.00006 0.00000 -0.00007 -0.00007 2.76631 A1 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09868 A2 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A3 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A4 2.09759 -0.00002 0.00000 0.00035 0.00035 2.09794 A5 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09071 A6 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A7 2.08427 -0.00003 0.00000 -0.00055 -0.00055 2.08372 A8 2.10595 0.00020 0.00000 -0.00078 -0.00077 2.10518 A9 2.09280 -0.00018 0.00000 0.00123 0.00120 2.09400 A10 2.09510 0.00003 0.00000 0.00008 0.00009 2.09519 A11 2.07300 0.00003 0.00000 0.00132 0.00130 2.07430 A12 2.11423 -0.00007 0.00000 -0.00133 -0.00131 2.11292 A13 2.09697 0.00001 0.00000 0.00027 0.00026 2.09723 A14 2.09428 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A15 2.09193 0.00000 0.00000 -0.00009 -0.00009 2.09184 A16 2.09367 0.00000 0.00000 -0.00019 -0.00019 2.09347 A17 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A18 2.09458 0.00000 0.00000 0.00007 0.00007 2.09465 A19 1.92631 -0.00018 0.00000 -0.00177 -0.00175 1.92456 A20 1.96001 0.00022 0.00000 0.00347 0.00344 1.96345 A21 1.96750 0.00006 0.00000 0.00021 0.00021 1.96771 A22 1.90117 -0.00014 0.00000 -0.00204 -0.00203 1.89914 A23 1.82642 0.00003 0.00000 -0.00058 -0.00059 1.82583 A24 1.87646 -0.00001 0.00000 0.00038 0.00039 1.87685 A25 1.97921 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A26 1.90005 0.00028 0.00000 0.00157 0.00155 1.90160 A27 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96466 A28 1.79411 -0.00001 0.00000 0.00043 0.00043 1.79455 A29 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A30 1.91501 -0.00017 0.00000 -0.00113 -0.00112 1.91388 A31 1.77243 0.00009 0.00000 0.00075 0.00069 1.77311 A32 1.80589 -0.00020 0.00000 -0.00149 -0.00148 1.80441 A33 1.91553 -0.00007 0.00000 -0.00209 -0.00208 1.91344 A34 2.09283 -0.00024 0.00000 -0.00131 -0.00135 2.09148 D1 -0.00296 -0.00004 0.00000 -0.00175 -0.00175 -0.00471 D2 -3.13815 0.00005 0.00000 0.00296 0.00295 -3.13520 D3 3.13813 -0.00006 0.00000 -0.00288 -0.00288 3.13525 D4 0.00294 0.00003 0.00000 0.00183 0.00183 0.00477 D5 -0.00739 -0.00004 0.00000 -0.00189 -0.00189 -0.00928 D6 3.13961 -0.00001 0.00000 -0.00067 -0.00067 3.13894 D7 3.13470 -0.00002 0.00000 -0.00076 -0.00077 3.13394 D8 -0.00148 0.00001 0.00000 0.00045 0.00045 -0.00103 D9 0.01068 0.00009 0.00000 0.00425 0.00425 0.01493 D10 -3.11215 0.00019 0.00000 0.01091 0.01091 -3.10124 D11 -3.13733 0.00000 0.00000 -0.00046 -0.00046 -3.13780 D12 0.02303 0.00010 0.00000 0.00620 0.00619 0.02922 D13 -0.00814 -0.00006 0.00000 -0.00315 -0.00316 -0.01130 D14 3.08953 -0.00002 0.00000 -0.00115 -0.00116 3.08837 D15 3.11483 -0.00016 0.00000 -0.00979 -0.00979 3.10504 D16 -0.07069 -0.00012 0.00000 -0.00779 -0.00779 -0.07849 D17 1.76981 -0.00009 0.00000 -0.01171 -0.01170 1.75811 D18 -2.38834 -0.00024 0.00000 -0.01318 -0.01319 -2.40153 D19 -0.26547 -0.00004 0.00000 -0.00995 -0.00995 -0.27543 D20 -1.35292 0.00001 0.00000 -0.00499 -0.00499 -1.35791 D21 0.77211 -0.00014 0.00000 -0.00647 -0.00648 0.76564 D22 2.89498 0.00006 0.00000 -0.00323 -0.00324 2.89174 D23 -0.00213 -0.00002 0.00000 -0.00045 -0.00045 -0.00257 D24 3.13591 0.00003 0.00000 0.00171 0.00171 3.13762 D25 -3.09873 -0.00006 0.00000 -0.00257 -0.00256 -3.10129 D26 0.03930 -0.00001 0.00000 -0.00040 -0.00040 0.03890 D27 -2.86112 -0.00001 0.00000 0.00821 0.00821 -2.85291 D28 -0.87567 0.00012 0.00000 0.00947 0.00948 -0.86619 D29 1.25173 0.00005 0.00000 0.00900 0.00900 1.26072 D30 0.23605 0.00003 0.00000 0.01027 0.01027 0.24631 D31 2.22150 0.00017 0.00000 0.01153 0.01154 2.23303 D32 -1.93429 0.00009 0.00000 0.01106 0.01105 -1.92324 D33 0.00991 0.00007 0.00000 0.00299 0.00299 0.01290 D34 -3.13709 0.00004 0.00000 0.00177 0.00177 -3.13532 D35 -3.12812 0.00002 0.00000 0.00083 0.00083 -3.12729 D36 0.00806 -0.00001 0.00000 -0.00039 -0.00039 0.00767 D37 -0.52730 0.00021 0.00000 0.01713 0.01713 -0.51017 D38 -2.51360 0.00031 0.00000 0.01961 0.01962 -2.49398 D39 1.61200 0.00003 0.00000 0.01577 0.01576 1.62776 D40 -0.37429 0.00013 0.00000 0.01825 0.01825 -0.35604 D41 -2.70136 -0.00001 0.00000 0.01428 0.01428 -2.68708 D42 1.59553 0.00009 0.00000 0.01677 0.01677 1.61230 D43 1.06413 -0.00002 0.00000 0.00590 0.00588 1.07001 D44 -3.11542 0.00005 0.00000 0.00638 0.00637 -3.10905 D45 -1.09327 0.00000 0.00000 0.00587 0.00587 -1.08741 D46 -0.36360 -0.00012 0.00000 -0.01672 -0.01672 -0.38031 D47 1.53927 -0.00032 0.00000 -0.01876 -0.01876 1.52051 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.064287 0.001800 NO RMS Displacement 0.010694 0.001200 NO Predicted change in Energy=-2.101889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825649 -0.603146 0.002817 2 6 0 -3.114974 -1.103958 0.191608 3 6 0 -4.191682 -0.225122 0.394579 4 6 0 -3.960469 1.165089 0.387575 5 6 0 -2.664984 1.659303 0.193202 6 6 0 -1.597891 0.777502 0.008836 7 1 0 -5.790548 -0.705224 1.732923 8 1 0 -0.993820 -1.290053 -0.148201 9 1 0 -3.282717 -2.179252 0.191515 10 6 0 -5.556272 -0.748069 0.646815 11 6 0 -5.130751 2.095325 0.536583 12 1 0 -2.487971 2.734239 0.184271 13 1 0 -0.590799 1.164226 -0.136235 14 1 0 -4.905458 3.137758 0.233610 15 16 0 -6.850217 0.183122 -0.277365 16 8 0 -6.153074 1.709018 -0.389598 17 8 0 -7.973582 0.223389 0.660361 18 1 0 -5.660583 -1.816047 0.380917 19 1 0 -5.541679 2.099696 1.564191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396000 0.000000 3 C 2.427857 1.404581 0.000000 4 C 2.798598 2.429370 1.409325 0.000000 5 C 2.420621 2.799661 2.433602 1.400111 0.000000 6 C 1.399321 2.423806 2.807455 2.423931 1.396514 7 H 4.327137 3.113412 2.139635 2.942315 4.210805 8 H 1.089305 2.156246 3.413943 3.887902 3.407058 9 H 2.154708 1.088300 2.164734 3.417954 3.887944 10 C 3.788573 2.508745 1.482971 2.504788 3.789558 11 C 4.300040 3.797074 2.507287 1.502365 2.527455 12 H 3.407306 3.889079 3.421210 2.161438 1.089449 13 H 2.160508 3.409340 3.895947 3.410140 2.157747 14 H 4.851067 4.604318 3.441562 2.192745 2.684620 15 S 5.093427 3.978510 2.772360 3.123627 4.462815 16 O 4.922062 4.180990 2.864069 2.389010 3.536792 17 O 6.237997 5.058424 3.817666 4.131136 5.519176 18 H 4.039902 2.650101 2.165387 3.431852 4.592049 19 H 4.853053 4.246914 2.931769 2.181316 3.216976 6 7 8 9 10 6 C 0.000000 7 H 4.769625 0.000000 8 H 2.159709 5.185485 0.000000 9 H 3.407992 3.292099 2.478938 0.000000 10 C 4.289891 1.111914 4.662806 2.724818 0.000000 11 C 3.807397 3.116029 5.389239 4.669722 2.877170 12 H 2.156812 5.013506 4.305571 4.977356 4.664213 13 H 1.088501 5.833180 2.487178 4.304961 5.378286 14 H 4.069561 4.218985 5.920489 5.559286 3.961559 15 S 5.293592 2.439941 6.040224 4.304383 1.842693 16 O 4.666493 3.234978 5.972486 4.867780 2.732691 17 O 6.432804 2.603526 7.187584 5.291192 2.605245 18 H 4.834295 1.754633 4.726025 2.412890 1.105514 19 H 4.440810 2.820990 5.925007 5.029568 2.991916 11 12 13 14 15 11 C 0.000000 12 H 2.741645 0.000000 13 H 4.683032 2.483329 0.000000 14 H 1.108701 2.451429 4.758980 0.000000 15 S 2.697330 5.074494 6.337412 3.573941 0.000000 16 O 1.432546 3.848816 5.594630 1.996555 1.681357 17 O 3.406047 6.051691 7.485000 4.253123 1.463866 18 H 3.950163 5.550607 5.903574 5.013193 2.417694 19 H 1.106734 3.410566 5.317684 1.803551 2.962576 16 17 18 19 16 O 0.000000 17 O 2.573667 0.000000 18 H 3.641748 3.096345 0.000000 19 H 2.084160 3.201810 4.092349 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 2.984746 -0.944882 -0.183996 2 6 0 1.711806 -1.496022 -0.026888 3 6 0 0.603473 -0.662448 0.195824 4 6 0 0.786497 0.734217 0.240833 5 6 0 2.065873 1.279179 0.077978 6 6 0 3.164525 0.441644 -0.126351 7 1 0 -0.990324 -1.244874 1.499137 8 1 0 3.841227 -1.597021 -0.350553 9 1 0 1.581380 -2.575730 -0.067092 10 6 0 -0.744513 -1.240556 0.414743 11 6 0 -0.416621 1.617866 0.410457 12 1 0 2.205660 2.359171 0.109248 13 1 0 4.158951 0.867599 -0.246833 14 1 0 -0.224698 2.677630 0.147244 15 16 0 -2.061167 -0.321566 -0.489358 16 8 0 -1.416219 1.230358 -0.539717 17 8 0 -3.194012 -0.353565 0.437216 18 1 0 -0.809304 -2.301219 0.109855 19 1 0 -0.837090 1.571178 1.433143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4214964 0.6898857 0.5680333 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0681138987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000226 -0.000291 Ang= 0.05 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) = -0.789043150862E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 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 0.000009340 -0.000026284 0.000019247 2 6 0.000007437 0.000000355 0.000254009 3 6 -0.000008911 0.000091786 0.000120859 4 6 -0.000137616 -0.000202753 -0.000144806 5 6 0.000005544 0.000054979 0.000169354 6 6 0.000042727 0.000008102 -0.000076979 7 1 0.000014113 -0.000016035 0.000130236 8 1 -0.000008378 -0.000003571 -0.000024042 9 1 -0.000017946 -0.000002211 -0.000120281 10 6 0.000051082 0.000024581 -0.000380371 11 6 -0.000082628 0.000020681 0.000044378 12 1 -0.000000369 0.000011950 -0.000030216 13 1 0.000002836 -0.000001439 0.000040958 14 1 -0.000017019 -0.000000334 -0.000048223 15 16 0.000027034 0.000046401 0.000128340 16 8 0.000102790 -0.000150413 -0.000304655 17 8 -0.000064329 0.000057107 0.000247138 18 1 0.000042958 0.000060940 -0.000124134 19 1 0.000031333 0.000026160 0.000099186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380371 RMS 0.000106875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209249 RMS 0.000069151 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.39D-05 DEPred=-2.10D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 5.0454D-01 1.8989D-01 Trust test= 1.61D+00 RLast= 6.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07010 Eigenvalues --- 0.07516 0.10064 0.11099 0.11509 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23175 Eigenvalues --- 0.23669 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33512 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36486 0.39017 0.40416 Eigenvalues --- 0.41669 0.44339 0.45370 0.45859 0.46142 Eigenvalues --- 0.90469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.39889832D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.66955 -1.66955 Iteration 1 RMS(Cart)= 0.02682424 RMS(Int)= 0.00046488 Iteration 2 RMS(Cart)= 0.00054808 RMS(Int)= 0.00011078 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63806 0.00001 -0.00003 -0.00004 -0.00005 2.63801 R2 2.64433 0.00003 -0.00027 0.00006 -0.00018 2.64416 R3 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R4 2.65427 -0.00002 0.00028 -0.00010 0.00017 2.65444 R5 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R6 2.66324 -0.00015 0.00048 -0.00042 0.00004 2.66328 R7 2.80241 -0.00016 0.00084 -0.00060 0.00023 2.80263 R8 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R9 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R10 2.63903 0.00005 -0.00032 0.00029 -0.00001 2.63902 R11 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R12 2.05697 0.00000 -0.00008 0.00002 -0.00007 2.05690 R13 2.10121 0.00012 -0.00030 0.00117 0.00087 2.10208 R14 3.48219 -0.00013 -0.00014 -0.00084 -0.00105 3.48113 R15 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08876 R16 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R17 2.70712 0.00006 -0.00036 -0.00003 -0.00034 2.70678 R18 2.09142 0.00008 -0.00005 0.00068 0.00063 2.09205 R19 3.17730 -0.00008 -0.00078 -0.00090 -0.00170 3.17560 R20 2.76631 0.00021 -0.00011 0.00068 0.00057 2.76687 A1 2.09868 -0.00001 -0.00002 -0.00021 -0.00022 2.09846 A2 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09187 A3 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A4 2.09794 -0.00001 0.00058 0.00049 0.00102 2.09896 A5 2.09071 0.00000 -0.00041 -0.00020 -0.00058 2.09013 A6 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A7 2.08372 0.00005 -0.00093 -0.00010 -0.00100 2.08272 A8 2.10518 0.00003 -0.00129 -0.00244 -0.00354 2.10165 A9 2.09400 -0.00009 0.00200 0.00259 0.00432 2.09832 A10 2.09519 0.00000 0.00015 -0.00019 -0.00002 2.09516 A11 2.07430 0.00005 0.00217 0.00188 0.00383 2.07812 A12 2.11292 -0.00005 -0.00219 -0.00174 -0.00374 2.10919 A13 2.09723 -0.00001 0.00044 0.00030 0.00069 2.09792 A14 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A15 2.09184 0.00000 -0.00015 -0.00023 -0.00036 2.09148 A16 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A17 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A18 2.09465 0.00001 0.00012 0.00014 0.00026 2.09491 A19 1.92456 -0.00015 -0.00293 -0.00170 -0.00451 1.92004 A20 1.96345 0.00018 0.00574 0.00483 0.01017 1.97362 A21 1.96771 -0.00001 0.00036 -0.00226 -0.00181 1.96590 A22 1.89914 -0.00006 -0.00340 -0.00066 -0.00399 1.89515 A23 1.82583 0.00006 -0.00098 0.00079 -0.00025 1.82559 A24 1.87685 -0.00004 0.00065 -0.00127 -0.00044 1.87641 A25 1.97880 -0.00001 -0.00067 -0.00084 -0.00141 1.97740 A26 1.90160 0.00008 0.00258 -0.00051 0.00187 1.90347 A27 1.96466 -0.00004 -0.00036 0.00044 0.00006 1.96472 A28 1.79455 -0.00002 0.00072 -0.00122 -0.00041 1.79413 A29 1.90230 0.00001 -0.00036 0.00002 -0.00035 1.90195 A30 1.91388 0.00000 -0.00188 0.00209 0.00027 1.91415 A31 1.77311 0.00003 0.00115 0.00115 0.00165 1.77477 A32 1.80441 -0.00007 -0.00247 0.00007 -0.00229 1.80212 A33 1.91344 0.00002 -0.00347 0.00002 -0.00333 1.91011 A34 2.09148 -0.00015 -0.00225 -0.00161 -0.00427 2.08721 D1 -0.00471 0.00001 -0.00292 0.00291 -0.00003 -0.00475 D2 -3.13520 -0.00005 0.00493 -0.00720 -0.00228 -3.13747 D3 3.13525 0.00002 -0.00480 0.00491 0.00010 3.13535 D4 0.00477 -0.00003 0.00305 -0.00520 -0.00215 0.00262 D5 -0.00928 -0.00001 -0.00316 -0.00070 -0.00387 -0.01315 D6 3.13894 -0.00002 -0.00112 -0.00190 -0.00302 3.13592 D7 3.13394 -0.00002 -0.00128 -0.00270 -0.00400 3.12994 D8 -0.00103 -0.00003 0.00076 -0.00391 -0.00315 -0.00417 D9 0.01493 0.00001 0.00710 -0.00131 0.00582 0.02075 D10 -3.10124 0.00002 0.01822 -0.00413 0.01406 -3.08717 D11 -3.13780 0.00007 -0.00077 0.00882 0.00807 -3.12972 D12 0.02922 0.00007 0.01034 0.00600 0.01631 0.04553 D13 -0.01130 -0.00003 -0.00527 -0.00248 -0.00777 -0.01906 D14 3.08837 -0.00002 -0.00193 -0.00407 -0.00603 3.08234 D15 3.10504 -0.00003 -0.01635 0.00025 -0.01611 3.08893 D16 -0.07849 -0.00002 -0.01301 -0.00134 -0.01437 -0.09285 D17 1.75811 -0.00005 -0.01954 -0.01278 -0.03230 1.72581 D18 -2.40153 -0.00011 -0.02203 -0.01152 -0.03366 -2.43519 D19 -0.27543 -0.00003 -0.01662 -0.01125 -0.02794 -0.30337 D20 -1.35791 -0.00005 -0.00833 -0.01558 -0.02390 -1.38181 D21 0.76564 -0.00011 -0.01082 -0.01431 -0.02527 0.74037 D22 2.89174 -0.00003 -0.00541 -0.01405 -0.01955 2.87219 D23 -0.00257 0.00003 -0.00075 0.00469 0.00395 0.00138 D24 3.13762 0.00000 0.00286 -0.00116 0.00170 3.13932 D25 -3.10129 0.00001 -0.00428 0.00623 0.00199 -3.09930 D26 0.03890 -0.00001 -0.00067 0.00038 -0.00026 0.03864 D27 -2.85291 0.00003 0.01371 0.00855 0.02229 -2.83062 D28 -0.86619 0.00004 0.01583 0.00626 0.02214 -0.84405 D29 1.26072 0.00007 0.01502 0.00884 0.02383 1.28456 D30 0.24631 0.00005 0.01714 0.00698 0.02413 0.27044 D31 2.23303 0.00006 0.01926 0.00469 0.02399 2.25702 D32 -1.92324 0.00008 0.01846 0.00727 0.02568 -1.89756 D33 0.01290 -0.00001 0.00499 -0.00311 0.00189 0.01480 D34 -3.13532 0.00000 0.00295 -0.00190 0.00105 -3.13427 D35 -3.12729 0.00002 0.00138 0.00274 0.00414 -3.12315 D36 0.00767 0.00002 -0.00065 0.00394 0.00330 0.01097 D37 -0.51017 0.00017 0.02860 0.02356 0.05218 -0.45799 D38 -2.49398 0.00016 0.03276 0.02311 0.05595 -2.43803 D39 1.62776 0.00006 0.02631 0.02416 0.05038 1.67814 D40 -0.35604 0.00004 0.03047 0.02371 0.05415 -0.30189 D41 -2.68708 0.00009 0.02384 0.02411 0.04794 -2.63914 D42 1.61230 0.00007 0.02800 0.02366 0.05171 1.66401 D43 1.07001 0.00002 0.00982 0.00872 0.01838 1.08839 D44 -3.10905 0.00002 0.01063 0.00686 0.01740 -3.09165 D45 -1.08741 0.00002 0.00979 0.00716 0.01691 -1.07050 D46 -0.38031 -0.00015 -0.02791 -0.02173 -0.04958 -0.42989 D47 1.52051 -0.00020 -0.03133 -0.02112 -0.05252 1.46799 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158955 0.001800 NO RMS Displacement 0.026799 0.001200 NO Predicted change in Energy=-3.910540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824157 -0.601751 0.010986 2 6 0 -3.115388 -1.103535 0.183257 3 6 0 -4.195002 -0.226895 0.380821 4 6 0 -3.964748 1.163511 0.378021 5 6 0 -2.666842 1.658823 0.202560 6 6 0 -1.596656 0.778751 0.028184 7 1 0 -5.775830 -0.741411 1.723301 8 1 0 -0.990897 -1.287798 -0.135920 9 1 0 -3.282917 -2.178819 0.172368 10 6 0 -5.556751 -0.757635 0.632833 11 6 0 -5.133783 2.097125 0.512759 12 1 0 -2.490622 2.733960 0.198486 13 1 0 -0.587916 1.166664 -0.101145 14 1 0 -4.906407 3.133697 0.191635 15 16 0 -6.873352 0.185852 -0.244584 16 8 0 -6.158967 1.698448 -0.404701 17 8 0 -7.950547 0.257878 0.744477 18 1 0 -5.659737 -1.819506 0.343756 19 1 0 -5.542605 2.120434 1.541311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395974 0.000000 3 C 2.428621 1.404669 0.000000 4 C 2.798748 2.428753 1.409345 0.000000 5 C 2.420126 2.798605 2.433717 1.400243 0.000000 6 C 1.399228 2.423551 2.808394 2.424517 1.396507 7 H 4.308973 3.095289 2.136820 2.952715 4.211838 8 H 1.089296 2.156222 3.414502 3.888038 3.406749 9 H 2.154338 1.088311 2.164569 3.417362 3.886896 10 C 3.787248 2.506395 1.483090 2.508028 3.791566 11 C 4.299923 3.798252 2.509938 1.502143 2.524704 12 H 3.406802 3.888050 3.421230 2.161386 1.089490 13 H 2.160591 3.409224 3.896840 3.410660 2.157867 14 H 4.846284 4.600213 3.440272 2.191596 2.681608 15 S 5.116640 3.995980 2.781196 3.131043 4.479320 16 O 4.924864 4.178537 2.860271 2.390274 3.544753 17 O 6.229737 5.054421 3.804126 4.103786 5.493074 18 H 4.037987 2.648034 2.164078 3.431116 4.590875 19 H 4.855825 4.257895 2.944949 2.181417 3.205519 6 7 8 9 10 6 C 0.000000 7 H 4.759182 0.000000 8 H 2.159746 5.162444 0.000000 9 H 3.407564 3.268968 2.478370 0.000000 10 C 4.290505 1.112375 4.660373 2.720683 0.000000 11 C 3.805811 3.151971 5.389063 4.671753 2.888420 12 H 2.156622 5.019547 4.305292 4.976325 4.667016 13 H 1.088466 5.820980 2.487566 4.304660 5.378752 14 H 4.065334 4.256567 5.915077 5.555081 3.969895 15 S 5.316902 2.436584 6.065206 4.319345 1.842136 16 O 4.674175 3.260077 5.974852 4.861880 2.733402 17 O 6.415319 2.585744 7.183380 5.296374 2.602689 18 H 4.833131 1.754682 4.723439 2.409928 1.105324 19 H 4.433980 2.877094 5.928507 5.046164 3.018081 11 12 13 14 15 11 C 0.000000 12 H 2.736901 0.000000 13 H 4.680550 2.483241 0.000000 14 H 1.108739 2.448643 4.754399 0.000000 15 S 2.693071 5.088957 6.363118 3.570567 0.000000 16 O 1.432368 3.859129 5.604601 1.996112 1.680455 17 O 3.372044 6.019956 7.466546 4.224069 1.464165 18 H 3.955400 5.549635 5.902416 5.012471 2.416705 19 H 1.107067 3.390309 5.306250 1.803628 2.950070 16 17 18 19 16 O 0.000000 17 O 2.570138 0.000000 18 H 3.631173 3.118319 0.000000 19 H 2.084451 3.146783 4.119585 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 2.992936 -0.936485 -0.172342 2 6 0 1.719019 -1.491998 -0.040871 3 6 0 0.604516 -0.664327 0.173457 4 6 0 0.782514 0.732628 0.229020 5 6 0 2.063389 1.282051 0.094216 6 6 0 3.168261 0.449682 -0.097232 7 1 0 -0.975530 -1.289880 1.468886 8 1 0 3.853397 -1.584945 -0.332563 9 1 0 1.592087 -2.571438 -0.096712 10 6 0 -0.739951 -1.254532 0.382317 11 6 0 -0.422549 1.616396 0.381369 12 1 0 2.199232 2.362261 0.135244 13 1 0 4.163550 0.879365 -0.194854 14 1 0 -0.229473 2.672623 0.104947 15 16 0 -2.077914 -0.325996 -0.478579 16 8 0 -1.418438 1.217088 -0.567543 17 8 0 -3.171510 -0.333216 0.494958 18 1 0 -0.798797 -2.307109 0.050112 19 1 0 -0.847070 1.583596 1.403280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255121 0.6888858 0.5675383 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0977110691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000466 -0.000521 -0.000746 Ang= 0.12 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) = -0.789506678275E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9977 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 -0.000013531 -0.000057392 -0.000023264 2 6 0.000088111 -0.000116501 0.000035186 3 6 0.000028152 0.000449670 0.000296163 4 6 -0.000140042 -0.000374162 -0.000140119 5 6 0.000099632 0.000023879 -0.000149147 6 6 -0.000033261 0.000050630 -0.000078279 7 1 0.000018848 -0.000016439 0.000246959 8 1 -0.000007572 0.000001845 0.000011918 9 1 0.000016414 -0.000027214 0.000039138 10 6 -0.000118709 0.000088939 -0.000288867 11 6 -0.000092422 0.000207610 0.000321102 12 1 0.000021770 -0.000003294 0.000042730 13 1 -0.000004866 -0.000000156 0.000030453 14 1 -0.000006911 0.000070113 -0.000020203 15 16 0.000376559 0.000105814 -0.000035951 16 8 0.000131407 -0.000290035 -0.000332823 17 8 -0.000404330 -0.000061391 0.000284284 18 1 -0.000000541 -0.000042112 -0.000265095 19 1 0.000041292 -0.000009802 0.000025814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449670 RMS 0.000165503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486486 RMS 0.000087779 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.64D-05 DEPred=-3.91D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3545D-01 Trust test= 1.19D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02066 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06694 0.07137 Eigenvalues --- 0.07730 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19474 0.22000 0.22281 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33559 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36574 0.38991 0.40427 Eigenvalues --- 0.41666 0.44436 0.45408 0.45868 0.46143 Eigenvalues --- 0.90831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.97462907D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35709 -0.58830 0.23121 Iteration 1 RMS(Cart)= 0.01031458 RMS(Int)= 0.00007568 Iteration 2 RMS(Cart)= 0.00008391 RMS(Int)= 0.00003321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63801 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R2 2.64416 0.00003 -0.00003 -0.00003 -0.00004 2.64412 R3 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R4 2.65444 0.00015 0.00002 0.00055 0.00056 2.65500 R5 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R6 2.66328 -0.00024 -0.00005 -0.00032 -0.00038 2.66290 R7 2.80263 0.00000 -0.00004 0.00064 0.00060 2.80324 R8 2.64608 0.00013 0.00011 0.00026 0.00036 2.64644 R9 2.83864 0.00011 -0.00011 0.00027 0.00018 2.83882 R10 2.63902 -0.00002 0.00004 -0.00022 -0.00018 2.63884 R11 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R12 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R13 2.10208 0.00024 0.00035 0.00067 0.00103 2.10311 R14 3.48113 -0.00016 -0.00036 -0.00057 -0.00095 3.48018 R15 2.08876 0.00011 -0.00010 0.00044 0.00033 2.08910 R16 2.09521 0.00007 0.00003 0.00027 0.00029 2.09551 R17 2.70678 0.00016 -0.00007 0.00023 0.00018 2.70696 R18 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R19 3.17560 -0.00005 -0.00050 -0.00042 -0.00093 3.17467 R20 2.76687 0.00049 0.00022 0.00056 0.00077 2.76764 A1 2.09846 -0.00003 -0.00008 -0.00011 -0.00018 2.09828 A2 2.09187 0.00001 0.00000 0.00004 0.00004 2.09192 A3 2.09285 0.00002 0.00008 0.00006 0.00013 2.09299 A4 2.09896 -0.00002 0.00028 0.00011 0.00038 2.09934 A5 2.09013 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A6 2.09407 0.00002 -0.00012 0.00007 -0.00004 2.09403 A7 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A8 2.10165 -0.00014 -0.00108 -0.00121 -0.00223 2.09942 A9 2.09832 0.00008 0.00127 0.00137 0.00256 2.10089 A10 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A11 2.07812 0.00003 0.00107 0.00055 0.00156 2.07968 A12 2.10919 0.00000 -0.00103 -0.00046 -0.00144 2.10775 A13 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A14 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A15 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A16 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A17 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A18 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A19 1.92004 -0.00003 -0.00121 -0.00020 -0.00138 1.91867 A20 1.97362 0.00001 0.00284 0.00145 0.00416 1.97778 A21 1.96590 -0.00003 -0.00070 -0.00104 -0.00170 1.96420 A22 1.89515 0.00006 -0.00095 0.00033 -0.00060 1.89455 A23 1.82559 0.00008 0.00005 0.00095 0.00099 1.82657 A24 1.87641 -0.00007 -0.00025 -0.00151 -0.00170 1.87470 A25 1.97740 0.00004 -0.00041 0.00030 -0.00008 1.97731 A26 1.90347 -0.00019 0.00031 -0.00120 -0.00094 1.90252 A27 1.96472 0.00003 0.00007 0.00012 0.00018 1.96490 A28 1.79413 0.00004 -0.00025 0.00025 0.00002 1.79415 A29 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A30 1.91415 0.00010 0.00035 0.00038 0.00074 1.91489 A31 1.77477 -0.00003 0.00043 0.00046 0.00069 1.77546 A32 1.80212 0.00007 -0.00048 0.00046 0.00002 1.80214 A33 1.91011 0.00013 -0.00071 0.00118 0.00051 1.91063 A34 2.08721 0.00007 -0.00121 -0.00038 -0.00171 2.08551 D1 -0.00475 0.00000 0.00039 -0.00135 -0.00096 -0.00571 D2 -3.13747 -0.00002 -0.00150 0.00182 0.00032 -3.13716 D3 3.13535 0.00000 0.00070 -0.00221 -0.00151 3.13384 D4 0.00262 -0.00001 -0.00119 0.00096 -0.00023 0.00240 D5 -0.01315 0.00002 -0.00094 0.00063 -0.00032 -0.01346 D6 3.13592 -0.00001 -0.00092 -0.00085 -0.00177 3.13416 D7 3.12994 0.00002 -0.00125 0.00148 0.00023 3.13017 D8 -0.00417 -0.00002 -0.00123 0.00001 -0.00122 -0.00540 D9 0.02075 -0.00003 0.00110 0.00038 0.00148 0.02223 D10 -3.08717 -0.00011 0.00250 -0.00144 0.00105 -3.08612 D11 -3.12972 -0.00001 0.00299 -0.00280 0.00020 -3.12953 D12 0.04553 -0.00009 0.00439 -0.00462 -0.00023 0.04530 D13 -0.01906 0.00004 -0.00204 0.00132 -0.00073 -0.01979 D14 3.08234 0.00003 -0.00189 0.00138 -0.00052 3.08182 D15 3.08893 0.00011 -0.00349 0.00309 -0.00040 3.08853 D16 -0.09285 0.00010 -0.00333 0.00315 -0.00018 -0.09304 D17 1.72581 -0.00002 -0.00883 -0.00687 -0.01569 1.71013 D18 -2.43519 0.00004 -0.00897 -0.00559 -0.01459 -2.44978 D19 -0.30337 -0.00008 -0.00768 -0.00729 -0.01499 -0.31836 D20 -1.38181 -0.00009 -0.00738 -0.00868 -0.01606 -1.39788 D21 0.74037 -0.00004 -0.00753 -0.00740 -0.01496 0.72540 D22 2.87219 -0.00016 -0.00623 -0.00910 -0.01537 2.85683 D23 0.00138 -0.00002 0.00151 -0.00205 -0.00053 0.00084 D24 3.13932 0.00001 0.00021 0.00164 0.00185 3.14117 D25 -3.09930 -0.00001 0.00130 -0.00213 -0.00082 -3.10012 D26 0.03864 0.00002 0.00000 0.00155 0.00156 0.04021 D27 -2.83062 0.00004 0.00606 0.00000 0.00607 -2.82456 D28 -0.84405 -0.00001 0.00572 -0.00028 0.00546 -0.83859 D29 1.28456 0.00000 0.00643 -0.00057 0.00586 1.29042 D30 0.27044 0.00003 0.00624 0.00007 0.00632 0.27676 D31 2.25702 -0.00002 0.00590 -0.00020 0.00571 2.26273 D32 -1.89756 -0.00001 0.00661 -0.00050 0.00611 -1.89145 D33 0.01480 -0.00001 -0.00001 0.00108 0.00106 0.01586 D34 -3.13427 0.00003 -0.00003 0.00255 0.00252 -3.13176 D35 -3.12315 -0.00004 0.00129 -0.00261 -0.00131 -3.12446 D36 0.01097 -0.00001 0.00127 -0.00113 0.00014 0.01110 D37 -0.45799 0.00007 0.01467 0.00869 0.02336 -0.43463 D38 -2.43803 -0.00008 0.01544 0.00710 0.02256 -2.41547 D39 1.67814 0.00008 0.01435 0.00964 0.02396 1.70210 D40 -0.30189 -0.00008 0.01512 0.00805 0.02316 -0.27874 D41 -2.63914 0.00016 0.01382 0.01016 0.02397 -2.61517 D42 1.66401 0.00000 0.01459 0.00857 0.02317 1.68718 D43 1.08839 0.00005 0.00520 0.00357 0.00873 1.09712 D44 -3.09165 0.00002 0.00474 0.00348 0.00820 -3.08345 D45 -1.07050 0.00007 0.00468 0.00397 0.00864 -1.06186 D46 -0.42989 -0.00012 -0.01384 -0.00743 -0.02125 -0.45114 D47 1.46799 0.00000 -0.01442 -0.00630 -0.02074 1.44725 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.058995 0.001800 NO RMS Displacement 0.010310 0.001200 NO Predicted change in Energy=-7.084659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823688 -0.601298 0.015040 2 6 0 -3.115375 -1.103199 0.182923 3 6 0 -4.196185 -0.226941 0.377733 4 6 0 -3.966361 1.163334 0.374765 5 6 0 -2.667856 1.658837 0.202793 6 6 0 -1.596691 0.779260 0.032730 7 1 0 -5.771765 -0.760837 1.718322 8 1 0 -0.989738 -1.287229 -0.128282 9 1 0 -3.282305 -2.178621 0.171956 10 6 0 -5.557392 -0.761599 0.626245 11 6 0 -5.134654 2.098574 0.505660 12 1 0 -2.491626 2.733980 0.200305 13 1 0 -0.587480 1.167517 -0.091497 14 1 0 -4.906753 3.133334 0.178583 15 16 0 -6.881572 0.188449 -0.231403 16 8 0 -6.160065 1.695087 -0.409586 17 8 0 -7.941728 0.270902 0.775696 18 1 0 -5.659229 -1.819511 0.321968 19 1 0 -5.542656 2.127757 1.534453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395903 0.000000 3 C 2.429080 1.404966 0.000000 4 C 2.798995 2.428611 1.409146 0.000000 5 C 2.419934 2.798127 2.433630 1.400433 0.000000 6 C 1.399207 2.423347 2.808707 2.424837 1.396414 7 H 4.302781 3.087243 2.136510 2.960922 4.217334 8 H 1.089274 2.156166 3.414904 3.888265 3.406611 9 H 2.154097 1.088355 2.164850 3.417269 3.886462 10 C 3.786794 2.505328 1.483408 2.509977 3.793051 11 C 4.300291 3.799078 2.510997 1.502236 2.523923 12 H 3.406544 3.887584 3.421119 2.161529 1.089493 13 H 2.160617 3.409064 3.897107 3.410903 2.157769 14 H 4.845566 4.599703 3.440351 2.191740 2.680930 15 S 5.125098 4.003031 2.784762 3.133097 4.483968 16 O 4.925226 4.177513 2.858476 2.389624 3.545680 17 O 6.226535 5.053040 3.799383 4.093986 5.483458 18 H 4.036040 2.646437 2.163305 3.430154 4.589273 19 H 4.856653 4.261151 2.948829 2.181673 3.202762 6 7 8 9 10 6 C 0.000000 7 H 4.758609 0.000000 8 H 2.159790 5.153137 0.000000 9 H 3.407306 3.255575 2.478020 0.000000 10 C 4.291113 1.112918 4.659298 2.718520 0.000000 11 C 3.805447 3.170598 5.389422 4.673002 2.893758 12 H 2.156367 5.027667 4.305085 4.975904 4.668984 13 H 1.088432 5.819863 2.487759 4.304431 5.379281 14 H 4.064412 4.275934 5.914267 5.554795 3.974196 15 S 5.324358 2.436030 6.074699 4.326713 1.841632 16 O 4.675336 3.272665 5.975419 4.860588 2.733399 17 O 6.408581 2.581040 7.181582 5.298574 2.602586 18 H 4.831302 1.755921 4.721249 2.408575 1.105502 19 H 4.432184 2.903494 5.929240 5.050790 3.028769 11 12 13 14 15 11 C 0.000000 12 H 2.735430 0.000000 13 H 4.679771 2.482887 0.000000 14 H 1.108894 2.448018 4.753262 0.000000 15 S 2.691387 5.092909 6.371322 3.569362 0.000000 16 O 1.432461 3.861180 5.606534 1.996318 1.679965 17 O 3.360502 6.008447 7.459283 4.214396 1.464574 18 H 3.957311 5.548224 5.900503 5.011732 2.415005 19 H 1.107129 3.384707 5.302787 1.803868 2.944802 16 17 18 19 16 O 0.000000 17 O 2.570510 0.000000 18 H 3.624695 3.128178 0.000000 19 H 2.085110 3.127166 4.130937 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 2.995924 -0.933388 -0.167185 2 6 0 1.721972 -1.490554 -0.044070 3 6 0 0.604922 -0.664887 0.166649 4 6 0 0.780790 0.732013 0.225239 5 6 0 2.061871 1.283221 0.097900 6 6 0 3.168995 0.452837 -0.088413 7 1 0 -0.971269 -1.313903 1.454701 8 1 0 3.858099 -1.580561 -0.323195 9 1 0 1.596993 -2.570134 -0.102438 10 6 0 -0.738584 -1.260774 0.367676 11 6 0 -0.424865 1.615923 0.372920 12 1 0 2.196380 2.363438 0.142988 13 1 0 4.164383 0.883988 -0.177830 14 1 0 -0.231678 2.671382 0.093042 15 16 0 -2.083840 -0.326583 -0.474452 16 8 0 -1.418266 1.212500 -0.577002 17 8 0 -3.163277 -0.326698 0.515393 18 1 0 -0.794244 -2.308113 0.018223 19 1 0 -0.851037 1.586472 1.394313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259778 0.6886176 0.5673990 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0992884276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000170 -0.000287 Ang= -0.04 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) = -0.789612920806E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 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 -0.000070634 -0.000107162 -0.000024479 2 6 0.000078918 -0.000070040 0.000141841 3 6 -0.000038971 0.000332418 0.000113993 4 6 -0.000106962 -0.000271372 -0.000124069 5 6 0.000119652 0.000002109 0.000023673 6 6 -0.000032761 0.000100869 -0.000018762 7 1 0.000053545 -0.000017844 0.000046562 8 1 -0.000002961 0.000002903 -0.000013067 9 1 -0.000003725 -0.000001350 0.000018791 10 6 -0.000040236 0.000077173 -0.000025593 11 6 -0.000004290 0.000155220 0.000227585 12 1 -0.000008266 0.000003249 -0.000029070 13 1 0.000002729 0.000001162 -0.000040010 14 1 -0.000008562 -0.000006939 0.000019860 15 16 0.000228063 0.000127664 -0.000086625 16 8 0.000017022 -0.000220337 -0.000180430 17 8 -0.000212188 -0.000051403 0.000159093 18 1 0.000000274 -0.000035713 -0.000183383 19 1 0.000029355 -0.000020605 -0.000025909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332418 RMS 0.000107641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260100 RMS 0.000058364 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.06D-05 DEPred=-7.08D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 8.4853D-01 2.3373D-01 Trust test= 1.50D+00 RLast= 7.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01440 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02600 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07505 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24688 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33468 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36574 0.38761 0.40390 Eigenvalues --- 0.41698 0.44167 0.45325 0.45857 0.46186 Eigenvalues --- 0.89770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.04919090D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77438 -0.66340 -0.57888 0.46790 Iteration 1 RMS(Cart)= 0.00776217 RMS(Int)= 0.00004077 Iteration 2 RMS(Cart)= 0.00005000 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05843 0.00000 -0.00003 -0.00001 -0.00003 2.05839 R4 2.65500 0.00005 0.00037 0.00011 0.00048 2.65549 R5 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R6 2.66290 -0.00021 -0.00042 -0.00036 -0.00079 2.66211 R7 2.80324 -0.00008 0.00026 0.00004 0.00028 2.80352 R8 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R9 2.83882 0.00003 0.00018 -0.00011 0.00008 2.83889 R10 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R11 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R12 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R13 2.10311 0.00004 0.00098 -0.00048 0.00050 2.10361 R14 3.48018 -0.00007 -0.00081 0.00006 -0.00076 3.47942 R15 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R16 2.09551 -0.00001 0.00024 -0.00019 0.00004 2.09555 R17 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R18 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R19 3.17467 -0.00009 -0.00069 -0.00039 -0.00107 3.17360 R20 2.76764 0.00026 0.00069 0.00007 0.00077 2.76841 A1 2.09828 -0.00002 -0.00016 0.00000 -0.00015 2.09813 A2 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A3 2.09299 0.00001 0.00013 -0.00006 0.00007 2.09306 A4 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A5 2.08978 0.00001 -0.00022 0.00009 -0.00014 2.08964 A6 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09392 A7 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A8 2.09942 -0.00014 -0.00176 -0.00058 -0.00234 2.09708 A9 2.10089 0.00009 0.00190 0.00057 0.00249 2.10337 A10 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A11 2.07968 -0.00001 0.00102 -0.00008 0.00097 2.08065 A12 2.10775 0.00001 -0.00091 -0.00001 -0.00094 2.10681 A13 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A14 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A15 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A16 2.09276 -0.00001 -0.00008 -0.00004 -0.00012 2.09264 A17 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A18 2.09493 0.00001 0.00001 0.00005 0.00006 2.09499 A19 1.91867 -0.00002 -0.00075 -0.00021 -0.00096 1.91770 A20 1.97778 -0.00001 0.00274 0.00050 0.00324 1.98102 A21 1.96420 -0.00003 -0.00162 -0.00036 -0.00196 1.96223 A22 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A23 1.82657 0.00005 0.00101 0.00037 0.00138 1.82795 A24 1.87470 -0.00005 -0.00155 -0.00060 -0.00214 1.87257 A25 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A26 1.90252 -0.00011 -0.00125 -0.00014 -0.00136 1.90117 A27 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A28 1.79415 0.00002 -0.00023 0.00058 0.00034 1.79449 A29 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A30 1.91489 0.00006 0.00113 -0.00053 0.00059 1.91548 A31 1.77546 -0.00004 0.00040 0.00012 0.00053 1.77599 A32 1.80214 0.00001 0.00046 -0.00057 -0.00012 1.80202 A33 1.91063 0.00009 0.00100 0.00006 0.00106 1.91169 A34 2.08551 0.00005 -0.00116 -0.00023 -0.00137 2.08414 D1 -0.00571 0.00003 0.00007 0.00111 0.00119 -0.00452 D2 -3.13716 -0.00002 -0.00139 0.00097 -0.00041 -3.13757 D3 3.13384 0.00005 0.00019 0.00159 0.00178 3.13562 D4 0.00240 -0.00001 -0.00127 0.00145 0.00018 0.00258 D5 -0.01346 0.00002 0.00021 0.00094 0.00116 -0.01231 D6 3.13416 0.00002 -0.00139 0.00233 0.00094 3.13509 D7 3.13017 0.00001 0.00009 0.00047 0.00056 3.13073 D8 -0.00540 0.00001 -0.00151 0.00185 0.00034 -0.00505 D9 0.02223 -0.00006 -0.00020 -0.00273 -0.00293 0.01930 D10 -3.08612 -0.00011 -0.00273 -0.00153 -0.00425 -3.09037 D11 -3.12953 -0.00001 0.00126 -0.00259 -0.00133 -3.13086 D12 0.04530 -0.00005 -0.00127 -0.00139 -0.00265 0.04265 D13 -0.01979 0.00005 0.00005 0.00232 0.00237 -0.01743 D14 3.08182 0.00004 -0.00053 0.00312 0.00259 3.08441 D15 3.08853 0.00008 0.00249 0.00109 0.00360 3.09213 D16 -0.09304 0.00008 0.00191 0.00190 0.00382 -0.08922 D17 1.71013 -0.00002 -0.01026 -0.00458 -0.01483 1.69529 D18 -2.44978 0.00003 -0.00886 -0.00400 -0.01285 -2.46263 D19 -0.31836 -0.00006 -0.01005 -0.00469 -0.01474 -0.33309 D20 -1.39788 -0.00007 -0.01276 -0.00336 -0.01612 -1.41399 D21 0.72540 -0.00001 -0.01136 -0.00278 -0.01413 0.71127 D22 2.85683 -0.00010 -0.01255 -0.00347 -0.01602 2.84081 D23 0.00084 0.00001 0.00024 -0.00029 -0.00005 0.00079 D24 3.14117 -0.00003 0.00082 -0.00205 -0.00123 3.13994 D25 -3.10012 0.00001 0.00079 -0.00110 -0.00032 -3.10044 D26 0.04021 -0.00003 0.00137 -0.00286 -0.00150 0.03871 D27 -2.82456 0.00000 0.00333 -0.00159 0.00174 -2.82282 D28 -0.83859 -0.00002 0.00225 -0.00082 0.00143 -0.83716 D29 1.29042 -0.00002 0.00297 -0.00172 0.00126 1.29167 D30 0.27676 0.00000 0.00276 -0.00078 0.00199 0.27875 D31 2.26273 -0.00003 0.00168 -0.00001 0.00168 2.26441 D32 -1.89145 -0.00002 0.00241 -0.00091 0.00150 -1.88995 D33 0.01586 -0.00004 -0.00036 -0.00135 -0.00172 0.01414 D34 -3.13176 -0.00004 0.00124 -0.00273 -0.00150 -3.13325 D35 -3.12446 0.00000 -0.00095 0.00041 -0.00054 -3.12501 D36 0.01110 0.00000 0.00065 -0.00097 -0.00032 0.01078 D37 -0.43463 0.00002 0.01587 0.00252 0.01838 -0.41625 D38 -2.41547 -0.00006 0.01450 0.00260 0.01709 -2.39838 D39 1.70210 0.00003 0.01677 0.00280 0.01958 1.72168 D40 -0.27874 -0.00006 0.01540 0.00288 0.01829 -0.26045 D41 -2.61517 0.00010 0.01720 0.00308 0.02029 -2.59489 D42 1.68718 0.00001 0.01583 0.00316 0.01900 1.70617 D43 1.09712 0.00002 0.00605 0.00100 0.00706 1.10418 D44 -3.08345 0.00001 0.00530 0.00153 0.00685 -3.07660 D45 -1.06186 0.00004 0.00582 0.00167 0.00749 -1.05436 D46 -0.45114 -0.00003 -0.01414 -0.00170 -0.01584 -0.46698 D47 1.44725 0.00000 -0.01311 -0.00227 -0.01537 1.43187 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.040056 0.001800 NO RMS Displacement 0.007759 0.001200 NO Predicted change in Energy=-4.076919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823505 -0.601100 0.019478 2 6 0 -3.115103 -1.102844 0.187186 3 6 0 -4.196960 -0.226443 0.377340 4 6 0 -3.967368 1.163446 0.373388 5 6 0 -2.668535 1.659011 0.202246 6 6 0 -1.597041 0.779705 0.034077 7 1 0 -5.770185 -0.778292 1.712826 8 1 0 -0.989278 -1.287082 -0.121840 9 1 0 -3.281678 -2.178357 0.178257 10 6 0 -5.558059 -0.764412 0.620129 11 6 0 -5.135002 2.099816 0.502525 12 1 0 -2.492699 2.734212 0.197860 13 1 0 -0.587991 1.168135 -0.090873 14 1 0 -4.906702 3.133753 0.173055 15 16 0 -6.886692 0.191618 -0.222997 16 8 0 -6.159842 1.693669 -0.412492 17 8 0 -7.935204 0.279977 0.796307 18 1 0 -5.658305 -1.818327 0.300771 19 1 0 -5.542972 2.131309 1.531162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395742 0.000000 3 C 2.429345 1.405223 0.000000 4 C 2.799111 2.428394 1.408730 0.000000 5 C 2.419831 2.797766 2.433450 1.400658 0.000000 6 C 1.399329 2.423209 2.808868 2.425044 1.396266 7 H 4.298268 3.079346 2.136141 2.968937 4.224043 8 H 1.089255 2.156054 3.415166 3.888362 3.406523 9 H 2.153884 1.088373 2.165027 3.417001 3.886119 10 C 3.786072 2.503999 1.483559 2.511536 3.794332 11 C 4.300499 3.799534 2.511390 1.502276 2.523477 12 H 3.406457 3.887223 3.420848 2.161658 1.089493 13 H 2.160756 3.408953 3.897272 3.411121 2.157670 14 H 4.845494 4.599868 3.440405 2.191938 2.680505 15 S 5.130600 4.008586 2.787443 3.134099 4.486304 16 O 4.925076 4.177383 2.857196 2.388658 3.545184 17 O 6.223554 5.051396 3.795585 4.086943 5.476537 18 H 4.033169 2.644370 2.162287 3.428631 4.586972 19 H 4.856509 4.261521 2.949924 2.181680 3.201793 6 7 8 9 10 6 C 0.000000 7 H 4.760324 0.000000 8 H 2.159929 5.146060 0.000000 9 H 3.407187 3.241567 2.477806 0.000000 10 C 4.291551 1.113183 4.658053 2.715954 0.000000 11 C 3.805168 3.186188 5.389614 4.673621 2.897691 12 H 2.156183 5.037333 4.305031 4.975562 4.670665 13 H 1.088427 5.822117 2.487988 4.304346 5.379762 14 H 4.063830 4.291922 5.914132 5.555110 3.977415 15 S 5.328446 2.436128 6.080812 4.332888 1.841228 16 O 4.674816 3.283199 5.975289 4.860597 2.733241 17 O 6.403361 2.578226 7.179454 5.299123 2.602424 18 H 4.828535 1.757296 4.718117 2.406863 1.105792 19 H 4.431531 2.924107 5.929076 5.051438 3.035689 11 12 13 14 15 11 C 0.000000 12 H 2.734418 0.000000 13 H 4.679258 2.482716 0.000000 14 H 1.108917 2.446969 4.752323 0.000000 15 S 2.689985 5.094024 6.375318 3.568386 0.000000 16 O 1.432658 3.860466 5.605814 1.996765 1.679398 17 O 3.352500 6.000189 7.453688 4.207649 1.464980 18 H 3.958080 5.545923 5.897493 5.010421 2.413119 19 H 1.107035 3.383098 5.301938 1.803937 2.940247 16 17 18 19 16 O 0.000000 17 O 2.571309 0.000000 18 H 3.618618 3.135715 0.000000 19 H 2.085629 3.112911 4.138452 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 2.997750 -0.931245 -0.163208 2 6 0 1.724248 -1.489678 -0.043036 3 6 0 0.605162 -0.665160 0.163047 4 6 0 0.779427 0.731442 0.223492 5 6 0 2.060466 1.284139 0.099767 6 6 0 3.168912 0.455355 -0.084687 7 1 0 -0.969002 -1.335691 1.441911 8 1 0 3.860992 -1.577434 -0.317253 9 1 0 1.600694 -2.569430 -0.101561 10 6 0 -0.737706 -1.265745 0.355270 11 6 0 -0.426622 1.615164 0.369496 12 1 0 2.193527 2.364522 0.145164 13 1 0 4.163856 0.887814 -0.172660 14 1 0 -0.233581 2.670627 0.089445 15 16 0 -2.087653 -0.326086 -0.472257 16 8 0 -1.417675 1.209940 -0.582405 17 8 0 -3.157258 -0.323266 0.528794 18 1 0 -0.790191 -2.307766 -0.011082 19 1 0 -0.854209 1.585704 1.390196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257693 0.6885831 0.5673924 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1082725776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000233 -0.000107 -0.000220 Ang= -0.04 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) = -0.789668674205E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 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 -0.000060320 -0.000077369 -0.000011722 2 6 0.000099180 -0.000044477 -0.000001289 3 6 -0.000050704 0.000112897 0.000030540 4 6 -0.000022414 -0.000049802 -0.000026325 5 6 0.000095313 -0.000008438 -0.000046256 6 6 -0.000024325 0.000081736 0.000030381 7 1 0.000019102 -0.000011581 -0.000079898 8 1 0.000011224 0.000008270 0.000009767 9 1 -0.000005771 0.000003549 0.000035112 10 6 -0.000009307 -0.000023776 0.000118873 11 6 0.000046645 0.000066961 0.000046584 12 1 -0.000014338 0.000005785 0.000003986 13 1 0.000006035 -0.000009134 -0.000028091 14 1 -0.000016350 -0.000046316 0.000029953 15 16 0.000016456 0.000094311 -0.000024237 16 8 -0.000073750 -0.000061407 -0.000030593 17 8 -0.000002183 -0.000014167 -0.000007269 18 1 -0.000009848 -0.000017763 -0.000044436 19 1 -0.000004646 -0.000009278 -0.000005080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118873 RMS 0.000045923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081924 RMS 0.000022877 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.58D-06 DEPred=-4.08D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 8.4853D-01 1.9516D-01 Trust test= 1.37D+00 RLast= 6.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01019 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19197 0.21999 0.22215 0.22742 0.23126 Eigenvalues --- 0.23785 0.24542 0.31279 0.32626 0.32897 Eigenvalues --- 0.32981 0.33112 0.33572 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36618 0.38414 0.40341 Eigenvalues --- 0.41691 0.43963 0.45301 0.45833 0.46167 Eigenvalues --- 0.89676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.82116454D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52527 -0.66969 -0.03297 0.39580 -0.21841 Iteration 1 RMS(Cart)= 0.00230470 RMS(Int)= 0.00001556 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00001544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00004 -0.00014 -0.00004 -0.00018 2.63739 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R4 2.65549 0.00007 0.00018 0.00013 0.00032 2.65580 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66191 R7 2.80352 0.00002 0.00013 0.00004 0.00018 2.80370 R8 2.64686 0.00006 0.00011 0.00014 0.00025 2.64711 R9 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R10 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R11 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R12 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R13 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R14 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R15 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R16 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R17 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R18 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R19 3.17360 -0.00006 -0.00023 -0.00015 -0.00037 3.17323 R20 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76850 A1 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A2 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A3 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A4 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A5 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A6 2.09392 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A7 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A8 2.09708 -0.00003 -0.00045 -0.00002 -0.00049 2.09659 A9 2.10337 0.00003 0.00043 0.00007 0.00053 2.10390 A10 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A11 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A12 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A13 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A14 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A15 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A16 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A17 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A18 2.09499 0.00001 0.00000 0.00011 0.00012 2.09511 A19 1.91770 0.00001 0.00011 0.00009 0.00018 1.91789 A20 1.98102 -0.00002 0.00005 0.00015 0.00025 1.98127 A21 1.96223 0.00000 -0.00042 0.00001 -0.00043 1.96180 A22 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A23 1.82795 0.00001 0.00050 -0.00012 0.00038 1.82833 A24 1.87257 0.00000 -0.00071 0.00006 -0.00069 1.87188 A25 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A26 1.90117 0.00000 -0.00057 0.00025 -0.00031 1.90086 A27 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A28 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A29 1.90225 0.00000 0.00010 -0.00009 0.00002 1.90227 A30 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A31 1.77599 0.00001 0.00004 0.00022 0.00036 1.77635 A32 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A33 1.91169 0.00001 0.00062 -0.00019 0.00041 1.91210 A34 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08403 D1 -0.00452 0.00000 0.00039 -0.00007 0.00032 -0.00420 D2 -3.13757 0.00001 0.00079 -0.00034 0.00045 -3.13712 D3 3.13562 0.00000 0.00051 -0.00019 0.00031 3.13594 D4 0.00258 0.00000 0.00091 -0.00046 0.00044 0.00303 D5 -0.01231 0.00001 0.00093 0.00021 0.00114 -0.01117 D6 3.13509 0.00001 0.00113 0.00001 0.00114 3.13623 D7 3.13073 0.00001 0.00080 0.00034 0.00114 3.13187 D8 -0.00505 0.00001 0.00101 0.00014 0.00115 -0.00391 D9 0.01930 -0.00002 -0.00186 -0.00023 -0.00209 0.01721 D10 -3.09037 -0.00003 -0.00250 -0.00050 -0.00299 -3.09336 D11 -3.13086 -0.00002 -0.00226 0.00004 -0.00222 -3.13308 D12 0.04265 -0.00003 -0.00290 -0.00022 -0.00312 0.03953 D13 -0.01743 0.00002 0.00204 0.00039 0.00243 -0.01499 D14 3.08441 0.00003 0.00225 0.00074 0.00300 3.08741 D15 3.09213 0.00003 0.00266 0.00065 0.00331 3.09544 D16 -0.08922 0.00003 0.00288 0.00101 0.00388 -0.08533 D17 1.69529 -0.00001 -0.00235 -0.00070 -0.00305 1.69224 D18 -2.46263 -0.00001 -0.00155 -0.00079 -0.00233 -2.46496 D19 -0.33309 -0.00003 -0.00279 -0.00060 -0.00339 -0.33648 D20 -1.41399 -0.00002 -0.00299 -0.00096 -0.00395 -1.41794 D21 0.71127 -0.00001 -0.00219 -0.00106 -0.00323 0.70804 D22 2.84081 -0.00003 -0.00344 -0.00086 -0.00428 2.83652 D23 0.00079 -0.00001 -0.00075 -0.00025 -0.00100 -0.00021 D24 3.13994 -0.00001 -0.00084 0.00015 -0.00069 3.13925 D25 -3.10044 -0.00001 -0.00096 -0.00061 -0.00158 -3.10202 D26 0.03871 -0.00001 -0.00105 -0.00020 -0.00126 0.03744 D27 -2.82282 -0.00001 -0.00212 -0.00040 -0.00253 -2.82535 D28 -0.83716 -0.00002 -0.00190 -0.00052 -0.00242 -0.83958 D29 1.29167 -0.00002 -0.00245 -0.00026 -0.00271 1.28897 D30 0.27875 -0.00001 -0.00191 -0.00005 -0.00195 0.27679 D31 2.26441 -0.00001 -0.00168 -0.00016 -0.00185 2.26256 D32 -1.88995 -0.00001 -0.00223 0.00010 -0.00213 -1.89208 D33 0.01414 -0.00001 -0.00074 -0.00005 -0.00079 0.01335 D34 -3.13325 -0.00001 -0.00095 0.00015 -0.00080 -3.13405 D35 -3.12501 -0.00001 -0.00065 -0.00045 -0.00110 -3.12611 D36 0.01078 -0.00001 -0.00086 -0.00025 -0.00111 0.00967 D37 -0.41625 0.00000 0.00077 0.00038 0.00115 -0.41510 D38 -2.39838 -0.00002 0.00008 0.00053 0.00060 -2.39778 D39 1.72168 0.00000 0.00133 0.00044 0.00179 1.72346 D40 -0.26045 -0.00001 0.00064 0.00059 0.00123 -0.25922 D41 -2.59489 0.00001 0.00181 0.00023 0.00204 -2.59285 D42 1.70617 0.00000 0.00112 0.00038 0.00149 1.70766 D43 1.10418 0.00000 0.00047 -0.00021 0.00027 1.10445 D44 -3.07660 0.00000 0.00071 -0.00023 0.00050 -3.07610 D45 -1.05436 0.00000 0.00097 -0.00040 0.00058 -1.05378 D46 -0.46698 0.00002 -0.00011 0.00023 0.00011 -0.46687 D47 1.43187 0.00001 0.00014 0.00020 0.00035 1.43223 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010578 0.001800 NO RMS Displacement 0.002305 0.001200 NO Predicted change in Energy=-5.398398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823388 -0.601211 0.020777 2 6 0 -3.114743 -1.102824 0.189942 3 6 0 -4.196922 -0.226126 0.378127 4 6 0 -3.967286 1.163641 0.373221 5 6 0 -2.668547 1.659166 0.200185 6 6 0 -1.597182 0.779784 0.032286 7 1 0 -5.771251 -0.781443 1.710991 8 1 0 -0.988969 -1.287220 -0.119283 9 1 0 -3.281146 -2.178380 0.183855 10 6 0 -5.558334 -0.764565 0.618678 11 6 0 -5.134760 2.100032 0.504143 12 1 0 -2.492958 2.734406 0.194450 13 1 0 -0.588331 1.168046 -0.094885 14 1 0 -4.906663 3.134409 0.176363 15 16 0 -6.886623 0.193021 -0.223499 16 8 0 -6.159787 1.695063 -0.411370 17 8 0 -7.935506 0.279834 0.795621 18 1 0 -5.658214 -1.817610 0.295925 19 1 0 -5.542513 2.129771 1.532879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395647 0.000000 3 C 2.429413 1.405391 0.000000 4 C 2.799146 2.428433 1.408620 0.000000 5 C 2.419873 2.797818 2.433499 1.400788 0.000000 6 C 1.399447 2.423234 2.808934 2.425072 1.396182 7 H 4.298247 3.077971 2.136216 2.971073 4.226804 8 H 1.089257 2.156048 3.415304 3.888400 3.406499 9 H 2.153860 1.088369 2.165105 3.416980 3.886168 10 C 3.786025 2.503870 1.483652 2.511904 3.794795 11 C 4.300645 3.799668 2.511261 1.502320 2.523680 12 H 3.406586 3.887284 3.420816 2.161690 1.089498 13 H 2.160790 3.408920 3.897356 3.411228 2.157676 14 H 4.846199 4.600576 3.440586 2.192055 2.680685 15 S 5.130967 4.009641 2.787854 3.133801 4.485672 16 O 4.925849 4.178761 2.857817 2.388526 3.544580 17 O 6.223713 5.051568 3.795696 4.087335 5.477039 18 H 4.032521 2.644124 2.162164 3.428276 4.586420 19 H 4.855575 4.259955 2.948613 2.181640 3.202689 6 7 8 9 10 6 C 0.000000 7 H 4.762178 0.000000 8 H 2.159955 5.145478 0.000000 9 H 3.407263 3.237932 2.477929 0.000000 10 C 4.291805 1.113000 4.657988 2.715424 0.000000 11 C 3.805281 3.188182 5.389780 4.673679 2.898008 12 H 2.156214 5.040664 4.305101 4.975622 4.671113 13 H 1.088439 5.824462 2.487858 4.304360 5.380063 14 H 4.064194 4.293773 5.914942 5.555905 3.977727 15 S 5.328030 2.436367 6.081472 4.334621 1.841353 16 O 4.674605 3.284579 5.976345 4.862554 2.733590 17 O 6.403669 2.578412 7.179630 5.299070 2.602504 18 H 4.827831 1.757508 4.717580 2.406900 1.105916 19 H 4.431690 2.925613 5.927920 5.049139 3.035324 11 12 13 14 15 11 C 0.000000 12 H 2.734494 0.000000 13 H 4.679471 2.482903 0.000000 14 H 1.108784 2.446691 4.752699 0.000000 15 S 2.689829 5.092898 6.374613 3.568178 0.000000 16 O 1.432775 3.859131 5.605269 1.996864 1.679201 17 O 3.352948 6.000638 7.454053 4.207846 1.465025 18 H 3.957939 5.545268 5.896659 5.010151 2.412763 19 H 1.106998 3.384783 5.302683 1.803812 2.939812 16 17 18 19 16 O 0.000000 17 O 2.571551 0.000000 18 H 3.618110 3.136085 0.000000 19 H 2.085690 3.113235 4.138268 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 2.998023 -0.931131 -0.162458 2 6 0 1.724844 -1.489791 -0.041031 3 6 0 0.605308 -0.665213 0.163503 4 6 0 0.779369 0.731318 0.223619 5 6 0 2.060238 1.284359 0.098209 6 6 0 3.168710 0.455783 -0.086395 7 1 0 -0.969601 -1.340020 1.439322 8 1 0 3.861556 -1.577158 -0.315566 9 1 0 1.601620 -2.569701 -0.097204 10 6 0 -0.737691 -1.266528 0.353235 11 6 0 -0.426720 1.614687 0.371853 12 1 0 2.192868 2.364837 0.142741 13 1 0 4.163415 0.888397 -0.176434 14 1 0 -0.234144 2.670671 0.093978 15 16 0 -2.087583 -0.325230 -0.472798 16 8 0 -1.417951 1.210894 -0.580648 17 8 0 -3.157461 -0.324623 0.528032 18 1 0 -0.789594 -2.307360 -0.016935 19 1 0 -0.853982 1.582934 1.392580 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254785 0.6885694 0.5673297 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009008853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 0.000004 -0.000043 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677478483E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9977 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 -0.000039419 -0.000026263 0.000002251 2 6 0.000039998 0.000012236 -0.000005119 3 6 -0.000027075 0.000017727 -0.000010054 4 6 -0.000014906 -0.000016048 0.000006312 5 6 0.000030959 -0.000025146 0.000001608 6 6 -0.000025496 0.000040408 0.000013812 7 1 -0.000008258 -0.000004436 -0.000027878 8 1 0.000006345 0.000005150 0.000005524 9 1 -0.000007532 0.000003663 0.000002844 10 6 0.000044756 -0.000005716 0.000041134 11 6 0.000042331 -0.000010180 -0.000035079 12 1 -0.000009925 -0.000000326 -0.000005268 13 1 -0.000000235 -0.000006976 -0.000008833 14 1 -0.000001600 -0.000006237 0.000008439 15 16 -0.000032459 0.000024240 0.000011111 16 8 -0.000031602 -0.000007856 0.000019892 17 8 0.000043645 0.000000227 -0.000032347 18 1 -0.000002141 0.000011289 0.000002406 19 1 -0.000007385 -0.000005754 0.000009245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044756 RMS 0.000020733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053736 RMS 0.000010908 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.80D-07 DEPred=-5.40D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.42D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06424 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23052 Eigenvalues --- 0.23703 0.24583 0.31379 0.32521 0.32693 Eigenvalues --- 0.32968 0.33074 0.33639 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36628 0.38089 0.40372 Eigenvalues --- 0.41701 0.43767 0.45230 0.45796 0.46244 Eigenvalues --- 0.90297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.24078937D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23062 -0.25675 -0.04048 0.08534 -0.01873 Iteration 1 RMS(Cart)= 0.00052284 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R5 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R6 2.66191 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R8 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R9 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R10 2.63840 -0.00004 -0.00002 -0.00009 -0.00011 2.63830 R11 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 2.10326 -0.00003 -0.00015 0.00002 -0.00013 2.10314 R14 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R15 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R16 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R17 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R18 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R19 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R20 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 A1 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A2 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A3 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A4 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A5 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A6 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A7 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A8 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A9 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A10 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A11 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A12 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A13 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A14 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A15 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A16 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A17 2.09540 -0.00001 -0.00003 -0.00003 -0.00007 2.09534 A18 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A19 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A20 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A21 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A22 1.89521 -0.00001 0.00003 -0.00005 -0.00002 1.89519 A23 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82832 A24 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A25 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A26 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A27 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A28 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A29 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A30 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A31 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A32 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A33 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A34 2.08403 -0.00001 0.00005 0.00000 0.00004 2.08408 D1 -0.00420 0.00000 0.00011 -0.00020 -0.00009 -0.00429 D2 -3.13712 0.00000 0.00005 -0.00005 0.00000 -3.13712 D3 3.13594 0.00000 0.00013 -0.00023 -0.00010 3.13584 D4 0.00303 0.00000 0.00007 -0.00009 -0.00001 0.00301 D5 -0.01117 0.00000 0.00018 0.00011 0.00029 -0.01089 D6 3.13623 0.00001 0.00030 0.00009 0.00039 3.13662 D7 3.13187 0.00000 0.00016 0.00014 0.00030 3.13217 D8 -0.00391 0.00001 0.00028 0.00012 0.00040 -0.00351 D9 0.01721 0.00000 -0.00040 0.00013 -0.00027 0.01694 D10 -3.09336 0.00000 -0.00039 0.00010 -0.00029 -3.09365 D11 -3.13308 0.00000 -0.00034 -0.00002 -0.00036 -3.13344 D12 0.03953 0.00000 -0.00033 -0.00005 -0.00038 0.03915 D13 -0.01499 0.00000 0.00040 0.00004 0.00044 -0.01456 D14 3.08741 0.00000 0.00055 0.00005 0.00059 3.08801 D15 3.09544 0.00000 0.00040 0.00007 0.00046 3.09590 D16 -0.08533 0.00000 0.00054 0.00007 0.00061 -0.08472 D17 1.69224 0.00000 0.00012 -0.00011 0.00001 1.69225 D18 -2.46496 -0.00001 0.00014 -0.00006 0.00008 -2.46489 D19 -0.33648 -0.00001 0.00008 -0.00018 -0.00011 -0.33658 D20 -1.41794 0.00000 0.00013 -0.00014 -0.00001 -1.41795 D21 0.70804 0.00000 0.00015 -0.00009 0.00006 0.70810 D22 2.83652 0.00000 0.00009 -0.00021 -0.00013 2.83640 D23 -0.00021 0.00000 -0.00012 -0.00013 -0.00025 -0.00046 D24 3.13925 0.00000 -0.00022 -0.00009 -0.00031 3.13894 D25 -3.10202 0.00000 -0.00026 -0.00014 -0.00040 -3.10242 D26 0.03744 -0.00001 -0.00036 -0.00010 -0.00046 0.03698 D27 -2.82535 -0.00001 -0.00062 -0.00011 -0.00073 -2.82607 D28 -0.83958 0.00000 -0.00054 0.00001 -0.00054 -0.84011 D29 1.28897 -0.00001 -0.00060 -0.00009 -0.00069 1.28828 D30 0.27679 -0.00001 -0.00047 -0.00010 -0.00057 0.27622 D31 2.26256 0.00000 -0.00040 0.00002 -0.00038 2.26218 D32 -1.89208 0.00000 -0.00046 -0.00008 -0.00054 -1.89262 D33 0.01335 0.00000 -0.00017 0.00006 -0.00011 0.01324 D34 -3.13405 0.00000 -0.00029 0.00008 -0.00022 -3.13427 D35 -3.12611 0.00000 -0.00008 0.00002 -0.00005 -3.12616 D36 0.00967 0.00000 -0.00020 0.00004 -0.00016 0.00951 D37 -0.41510 0.00000 -0.00079 0.00001 -0.00078 -0.41588 D38 -2.39778 0.00000 -0.00076 0.00005 -0.00071 -2.39849 D39 1.72346 0.00000 -0.00075 0.00018 -0.00058 1.72289 D40 -0.25922 0.00001 -0.00072 0.00021 -0.00051 -0.25972 D41 -2.59285 0.00000 -0.00076 0.00011 -0.00065 -2.59349 D42 1.70766 0.00000 -0.00073 0.00015 -0.00058 1.70708 D43 1.10445 -0.00001 -0.00036 -0.00013 -0.00049 1.10396 D44 -3.07610 0.00000 -0.00028 -0.00003 -0.00031 -3.07641 D45 -1.05378 0.00000 -0.00032 -0.00002 -0.00034 -1.05413 D46 -0.46687 0.00002 0.00093 0.00010 0.00103 -0.46584 D47 1.43223 0.00000 0.00088 0.00006 0.00094 1.43316 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002076 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-3.905512D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823400 -0.601235 0.020944 2 6 0 -3.114686 -1.102819 0.190309 3 6 0 -4.196884 -0.226080 0.378241 4 6 0 -3.967232 1.163631 0.373197 5 6 0 -2.668554 1.659158 0.199753 6 6 0 -1.597242 0.779795 0.031882 7 1 0 -5.771608 -0.781258 1.710812 8 1 0 -0.988900 -1.287210 -0.118827 9 1 0 -3.281124 -2.178366 0.184674 10 6 0 -5.558306 -0.764424 0.618642 11 6 0 -5.134630 2.099970 0.504618 12 1 0 -2.493097 2.734415 0.193637 13 1 0 -0.588433 1.167986 -0.095816 14 1 0 -4.906579 3.134515 0.177429 15 16 0 -6.886339 0.193196 -0.224043 16 8 0 -6.159860 1.695496 -0.410897 17 8 0 -7.935756 0.279361 0.794523 18 1 0 -5.658201 -1.817453 0.295895 19 1 0 -5.542288 2.129116 1.533431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429368 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419842 2.797792 2.433470 1.400784 0.000000 6 C 1.399468 2.423215 2.808895 2.425011 1.396127 7 H 4.298420 3.078078 2.136288 2.971124 4.227041 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300546 3.799581 2.511145 1.502271 2.523646 12 H 3.406594 3.887254 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897316 3.411199 2.157664 14 H 4.846267 4.600656 3.440580 2.192049 2.680658 15 S 5.130740 4.009577 2.787778 3.133628 4.485349 16 O 4.926089 4.179127 2.858054 2.388577 3.544493 17 O 6.223727 5.051555 3.795777 4.087619 5.477318 18 H 4.032429 2.644110 2.162105 3.428150 4.586290 19 H 4.855159 4.259416 2.948139 2.181537 3.202796 6 7 8 9 10 6 C 0.000000 7 H 4.762460 0.000000 8 H 2.159931 5.145664 0.000000 9 H 3.407275 3.237827 2.478015 0.000000 10 C 4.291728 1.112932 4.657964 2.715349 0.000000 11 C 3.805188 3.187808 5.389689 4.673544 2.897802 12 H 2.156214 5.040874 4.305079 4.975589 4.670975 13 H 1.088437 5.824840 2.487748 4.304339 5.379991 14 H 4.064185 4.293345 5.915033 5.555975 3.977580 15 S 5.327677 2.436359 6.081320 4.334621 1.841419 16 O 4.674617 3.284311 5.976677 4.862987 2.733683 17 O 6.403813 2.578378 7.179635 5.298862 2.602439 18 H 4.827711 1.757428 4.717576 2.406891 1.105900 19 H 4.431558 2.924778 5.927442 5.048407 3.034744 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.108757 2.446474 4.752713 0.000000 15 S 2.689836 5.092428 6.374189 3.568191 0.000000 16 O 1.432782 3.858752 5.605207 1.996902 1.679164 17 O 3.353352 6.000907 7.454228 4.208161 1.464983 18 H 3.957764 5.545074 5.896510 5.010085 2.412751 19 H 1.107018 3.385114 5.302725 1.803800 2.939893 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 3.618291 3.135684 0.000000 19 H 2.085625 3.113883 4.137673 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 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489827 -0.040693 3 6 0 0.605322 -0.665209 0.163690 4 6 0 0.779400 0.731273 0.223673 5 6 0 2.060203 1.284342 0.097763 6 6 0 3.168610 0.455790 -0.086912 7 1 0 -0.969879 -1.339908 1.439327 8 1 0 3.861563 -1.577177 -0.315304 9 1 0 1.601598 -2.569751 -0.096419 10 6 0 -0.737670 -1.266434 0.353372 11 6 0 -0.426614 1.614561 0.372512 12 1 0 2.192703 2.364848 0.141918 13 1 0 4.163277 0.888363 -0.177551 14 1 0 -0.234129 2.670691 0.095234 15 16 0 -2.087368 -0.325065 -0.473043 16 8 0 -1.418139 1.211264 -0.579903 17 8 0 -3.157665 -0.325123 0.527278 18 1 0 -0.789610 -2.307245 -0.016803 19 1 0 -0.853678 1.582199 1.393324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885919 0.5673347 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030475847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000003 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677985520E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9977 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 -0.000007423 -0.000020989 -0.000001954 2 6 0.000023461 -0.000008654 0.000000209 3 6 -0.000016892 0.000002862 0.000000403 4 6 -0.000018637 -0.000005405 0.000004781 5 6 0.000023954 0.000006424 -0.000000385 6 6 0.000003738 0.000021411 0.000001098 7 1 -0.000005439 -0.000000021 -0.000000560 8 1 0.000003522 0.000000963 0.000001843 9 1 -0.000003210 -0.000002020 -0.000003358 10 6 0.000012769 -0.000008862 0.000002896 11 6 0.000005820 0.000000865 -0.000015080 12 1 -0.000001788 0.000003280 -0.000002052 13 1 0.000002172 -0.000002491 -0.000000701 14 1 -0.000002117 0.000001329 0.000000001 15 16 -0.000015862 0.000008283 0.000009746 16 8 -0.000008095 0.000002982 0.000004906 17 8 0.000011651 0.000000082 -0.000012649 18 1 -0.000002846 -0.000001470 0.000002089 19 1 -0.000004777 0.000001430 0.000008770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023954 RMS 0.000008838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025513 RMS 0.000005111 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.07D-08 DEPred=-3.91D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.15D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00719 0.01331 0.01639 0.01958 Eigenvalues --- 0.02036 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06426 0.06521 0.06806 Eigenvalues --- 0.07363 0.09947 0.11196 0.11463 0.11828 Eigenvalues --- 0.14825 0.15443 0.16000 0.16002 0.16009 Eigenvalues --- 0.18815 0.21998 0.22241 0.22755 0.22861 Eigenvalues --- 0.23784 0.24545 0.31497 0.31846 0.32696 Eigenvalues --- 0.32955 0.33246 0.34032 0.34887 0.34901 Eigenvalues --- 0.34989 0.35045 0.36295 0.37994 0.40571 Eigenvalues --- 0.41686 0.43136 0.44993 0.45804 0.50623 Eigenvalues --- 0.88081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.48681166D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01861 0.02432 -0.06678 0.03072 -0.00688 Iteration 1 RMS(Cart)= 0.00007703 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R8 2.64710 0.00003 0.00000 0.00005 0.00006 2.64715 R9 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R10 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R14 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R15 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R16 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R17 2.70756 0.00000 0.00000 0.00000 0.00000 2.70757 R18 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R19 3.17316 0.00000 0.00000 -0.00002 -0.00001 3.17315 R20 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A3 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00001 0.00002 0.00002 2.08985 A6 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A9 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A12 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A15 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09534 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A18 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A19 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A20 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A21 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A22 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A23 1.82832 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A24 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A25 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A26 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A27 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A28 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90224 A30 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A31 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A34 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 D1 -0.00429 0.00000 -0.00002 -0.00001 -0.00003 -0.00432 D2 -3.13712 0.00000 0.00003 -0.00011 -0.00008 -3.13720 D3 3.13584 0.00000 -0.00004 0.00000 -0.00005 3.13579 D4 0.00301 0.00000 0.00001 -0.00011 -0.00010 0.00292 D5 -0.01089 0.00000 0.00002 0.00001 0.00004 -0.01085 D6 3.13662 0.00000 0.00002 0.00005 0.00007 3.13669 D7 3.13217 0.00000 0.00004 0.00001 0.00005 3.13222 D8 -0.00351 0.00000 0.00004 0.00005 0.00009 -0.00342 D9 0.01694 0.00000 -0.00001 0.00000 -0.00002 0.01692 D10 -3.09365 0.00000 -0.00003 0.00001 -0.00001 -3.09366 D11 -3.13344 0.00000 -0.00007 0.00010 0.00004 -3.13341 D12 0.03915 0.00000 -0.00008 0.00012 0.00004 0.03919 D13 -0.01456 0.00000 0.00005 0.00000 0.00005 -0.01450 D14 3.08801 0.00000 0.00007 0.00001 0.00009 3.08809 D15 3.09590 0.00000 0.00006 -0.00001 0.00005 3.09595 D16 -0.08472 0.00000 0.00009 -0.00001 0.00008 -0.08464 D17 1.69225 0.00000 0.00011 -0.00010 0.00001 1.69226 D18 -2.46489 0.00000 0.00011 -0.00014 -0.00003 -2.46492 D19 -0.33658 0.00000 0.00010 -0.00012 -0.00002 -0.33660 D20 -1.41795 0.00000 0.00010 -0.00009 0.00002 -1.41794 D21 0.70810 0.00000 0.00010 -0.00012 -0.00003 0.70807 D22 2.83640 0.00000 0.00009 -0.00010 -0.00001 2.83639 D23 -0.00046 0.00000 -0.00005 0.00000 -0.00005 -0.00051 D24 3.13894 0.00000 0.00001 -0.00010 -0.00010 3.13885 D25 -3.10242 0.00000 -0.00007 -0.00001 -0.00008 -3.10250 D26 0.03698 0.00000 -0.00002 -0.00011 -0.00013 0.03685 D27 -2.82607 0.00000 -0.00012 0.00006 -0.00007 -2.82614 D28 -0.84011 0.00000 -0.00011 0.00009 -0.00002 -0.84013 D29 1.28828 0.00000 -0.00012 0.00007 -0.00005 1.28823 D30 0.27622 0.00000 -0.00010 0.00007 -0.00003 0.27619 D31 2.26218 0.00000 -0.00009 0.00010 0.00001 2.26219 D32 -1.89262 0.00000 -0.00010 0.00008 -0.00001 -1.89263 D33 0.01324 0.00000 0.00001 -0.00001 0.00000 0.01324 D34 -3.13427 0.00000 0.00001 -0.00005 -0.00003 -3.13430 D35 -3.12616 0.00000 -0.00004 0.00010 0.00005 -3.12611 D36 0.00951 0.00000 -0.00004 0.00006 0.00001 0.00953 D37 -0.41588 0.00000 -0.00024 0.00013 -0.00011 -0.41600 D38 -2.39849 0.00000 -0.00024 0.00013 -0.00011 -2.39861 D39 1.72289 0.00000 -0.00024 0.00014 -0.00010 1.72279 D40 -0.25972 0.00000 -0.00023 0.00014 -0.00009 -0.25982 D41 -2.59349 0.00000 -0.00024 0.00009 -0.00015 -2.59364 D42 1.70708 0.00000 -0.00024 0.00009 -0.00015 1.70693 D43 1.10396 0.00000 -0.00011 -0.00006 -0.00017 1.10379 D44 -3.07641 0.00000 -0.00009 -0.00002 -0.00011 -3.07653 D45 -1.05413 0.00000 -0.00010 -0.00005 -0.00015 -1.05428 D46 -0.46584 0.00000 0.00026 -0.00004 0.00021 -0.46563 D47 1.43316 0.00000 0.00026 -0.00003 0.00022 1.43338 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-5.566225D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1268 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7166 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9423 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0539 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0447 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.8999 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,18) 112.4028 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5863 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7547 -DE/DX = 0.0 ! ! A24 A(15,10,18) 107.2465 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3231 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.9169 -DE/DX = 0.0 ! ! A27 A(4,11,19) 112.5738 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.8278 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9913 -DE/DX = 0.0 ! ! A30 A(16,11,19) 109.741 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7809 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.24 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5521 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.4089 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7436 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1726 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4601 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.201 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2532 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5331 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2432 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9297 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3822 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9588 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2275 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -19.2849 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2426 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 162.5137 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8481 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7557 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1187 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.922 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -48.1349 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 73.813 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8262 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 129.6132 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -108.4389 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7585 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.116 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5451 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -23.8283 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -137.4236 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 98.7142 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -14.8811 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) -148.5963 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) 97.8085 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 63.2524 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -176.2656 -DE/DX = 0.0 ! ! D45 D(19,11,16,15) -60.397 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -26.6907 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) 82.1142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823400 -0.601235 0.020944 2 6 0 -3.114686 -1.102819 0.190309 3 6 0 -4.196884 -0.226080 0.378241 4 6 0 -3.967232 1.163631 0.373197 5 6 0 -2.668554 1.659158 0.199753 6 6 0 -1.597242 0.779795 0.031882 7 1 0 -5.771608 -0.781258 1.710812 8 1 0 -0.988900 -1.287210 -0.118827 9 1 0 -3.281124 -2.178366 0.184674 10 6 0 -5.558306 -0.764424 0.618642 11 6 0 -5.134630 2.099970 0.504618 12 1 0 -2.493097 2.734415 0.193637 13 1 0 -0.588433 1.167986 -0.095816 14 1 0 -4.906579 3.134515 0.177429 15 16 0 -6.886339 0.193196 -0.224043 16 8 0 -6.159860 1.695496 -0.410897 17 8 0 -7.935756 0.279361 0.794523 18 1 0 -5.658201 -1.817453 0.295895 19 1 0 -5.542288 2.129116 1.533431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429368 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419842 2.797792 2.433470 1.400784 0.000000 6 C 1.399468 2.423215 2.808895 2.425011 1.396127 7 H 4.298420 3.078078 2.136288 2.971124 4.227041 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300546 3.799581 2.511145 1.502271 2.523646 12 H 3.406594 3.887254 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897316 3.411199 2.157664 14 H 4.846267 4.600656 3.440580 2.192049 2.680658 15 S 5.130740 4.009577 2.787778 3.133628 4.485349 16 O 4.926089 4.179127 2.858054 2.388577 3.544493 17 O 6.223727 5.051555 3.795777 4.087619 5.477318 18 H 4.032429 2.644110 2.162105 3.428150 4.586290 19 H 4.855159 4.259416 2.948139 2.181537 3.202796 6 7 8 9 10 6 C 0.000000 7 H 4.762460 0.000000 8 H 2.159931 5.145664 0.000000 9 H 3.407275 3.237827 2.478015 0.000000 10 C 4.291728 1.112932 4.657964 2.715349 0.000000 11 C 3.805188 3.187808 5.389689 4.673544 2.897802 12 H 2.156214 5.040874 4.305079 4.975589 4.670975 13 H 1.088437 5.824840 2.487748 4.304339 5.379991 14 H 4.064185 4.293345 5.915033 5.555975 3.977580 15 S 5.327677 2.436359 6.081320 4.334621 1.841419 16 O 4.674617 3.284311 5.976677 4.862987 2.733683 17 O 6.403813 2.578378 7.179635 5.298862 2.602439 18 H 4.827711 1.757428 4.717576 2.406891 1.105900 19 H 4.431558 2.924778 5.927442 5.048407 3.034744 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.108757 2.446474 4.752713 0.000000 15 S 2.689836 5.092428 6.374189 3.568191 0.000000 16 O 1.432782 3.858752 5.605207 1.996902 1.679164 17 O 3.353352 6.000907 7.454228 4.208161 1.464983 18 H 3.957764 5.545074 5.896510 5.010085 2.412751 19 H 1.107018 3.385114 5.302725 1.803800 2.939893 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 3.618291 3.135684 0.000000 19 H 2.085625 3.113883 4.137673 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 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489827 -0.040693 3 6 0 0.605322 -0.665209 0.163690 4 6 0 0.779400 0.731273 0.223673 5 6 0 2.060203 1.284342 0.097763 6 6 0 3.168610 0.455790 -0.086912 7 1 0 -0.969879 -1.339908 1.439327 8 1 0 3.861563 -1.577177 -0.315304 9 1 0 1.601598 -2.569751 -0.096419 10 6 0 -0.737670 -1.266434 0.353372 11 6 0 -0.426614 1.614561 0.372512 12 1 0 2.192703 2.364848 0.141918 13 1 0 4.163277 0.888363 -0.177551 14 1 0 -0.234129 2.670691 0.095234 15 16 0 -2.087368 -0.325065 -0.473043 16 8 0 -1.418139 1.211264 -0.579903 17 8 0 -3.157665 -0.325123 0.527278 18 1 0 -0.789610 -2.307245 -0.016803 19 1 0 -0.853678 1.582199 1.393324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885919 0.5673347 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02882 0.30696 -0.21955 -0.15098 0.36053 2 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 3 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 6 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 9 3 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 10 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 13 4 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 14 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 15 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 16 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 17 5 C 1S 0.04611 0.33291 -0.10999 -0.30109 -0.25340 18 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 19 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 21 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12037 22 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 23 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 26 8 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 27 9 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 28 10 C 1S 0.23192 0.08726 -0.01225 0.44145 -0.02785 29 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 30 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 31 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 32 11 C 1S 0.16115 0.18107 0.35703 -0.09944 -0.26645 33 1PX -0.04582 0.04946 -0.10907 0.02859 -0.18794 34 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 35 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 36 12 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 37 13 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 38 14 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 39 15 S 1S 0.57416 -0.15251 -0.08847 0.02184 0.06609 40 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 41 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 42 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 43 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 44 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 45 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 46 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 47 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 48 16 O 1S 0.32452 0.07904 0.59707 -0.20640 0.41898 49 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 50 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 51 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 52 17 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 53 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 54 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 55 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 56 18 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 57 19 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 2 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 3 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 4 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 5 2 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 6 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 7 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 8 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S 0.05679 -0.17343 0.25410 -0.09597 -0.17862 14 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 15 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 18 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 19 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 20 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 21 6 C 1S -0.28157 0.24813 -0.14404 -0.21355 0.20145 22 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 23 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 24 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 25 7 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 26 8 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 27 9 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 28 10 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 29 1PX 0.05839 -0.08873 -0.14999 -0.15346 0.05038 30 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 31 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 32 11 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 33 1PX -0.00170 -0.02234 0.18105 0.04604 -0.06380 34 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 35 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 36 12 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 37 13 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 38 14 H 1S 0.15129 0.17106 -0.06173 0.10111 0.10232 39 15 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 40 1PX -0.19608 0.07566 0.12614 0.06251 -0.00119 41 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 42 1PZ 0.04182 0.06670 -0.04773 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6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.79084 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17209 31 1PZ 1.20833 32 11 C 1S 1.09790 33 1PX 0.88610 34 1PY 1.04868 35 1PZ 0.98805 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 S 1S 1.83800 40 1PX 0.77483 41 1PY 0.76270 42 1PZ 1.04891 43 1D 0 0.08567 44 1D+1 0.07034 45 1D-1 0.03363 46 1D+2 0.06082 47 1D-2 0.10477 48 16 O 1S 1.86898 49 1PX 1.59200 50 1PY 1.50870 51 1PZ 1.58911 52 17 O 1S 1.88507 53 1PX 1.49436 54 1PY 1.70008 55 1PZ 1.62409 56 18 H 1S 0.81136 57 19 H 1S 0.86160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.790842 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845418 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779661 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558790 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703598 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811360 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.861600 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100437 5 C -0.125093 6 C -0.166730 7 H 0.209158 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.154582 15 S 1.220339 16 O -0.558790 17 O -0.703598 18 H 0.188640 19 H 0.138400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100437 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 S 1.220339 16 O -0.558790 17 O -0.703598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030475847D+02 E-N=-6.104235053256D+02 KE=-3.436857164332D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982881 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494423 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425729 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288816 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358154 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209494 51 V 0.213650 -0.151602 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265484 -0.030362 Total kinetic energy from orbitals=-3.436857164332D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|MPG15|20-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||endo_irc_prod_opt||0,1|C,-1.8233996183,-0.6012351866,0.02094 37506|C,-3.1146862277,-1.1028185866,0.190308564|C,-4.1968841064,-0.226 0802337,0.3782407817|C,-3.9672324959,1.1636313064,0.3731970977|C,-2.66 85541412,1.6591583072,0.1997529584|C,-1.5972421109,0.7797952405,0.0318 818411|H,-5.7716084947,-0.7812579152,1.7108116645|H,-0.9889004318,-1.2 872097992,-0.1188265352|H,-3.2811235894,-2.1783660447,0.1846743362|C,- 5.5583061796,-0.7644239881,0.6186415279|C,-5.134630346,2.0999698826,0. 5046182375|H,-2.4930974253,2.7344151629,0.1936368647|H,-0.5884327353,1 .1679862883,-0.0958155062|H,-4.9065787832,3.1345146037,0.177429259|S,- 6.8863391443,0.1931961076,-0.2240425814|O,-6.1598603135,1.6954964146,- 0.4108969204|O,-7.9357560396,0.2793608406,0.7945230876|H,-5.6582009734 ,-1.8174532471,0.2958945212|H,-5.5422878735,2.1291158068,1.5334310509| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.817e-009|RMSF =8.838e-006|Dipole=1.5400315,-0.4389127,-0.3393116|PG=C01 [X(C8H8O2S1) ]||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:07:46 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_irc_prod_opt.chk" ----------------- endo_irc_prod_opt ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8233996183,-0.6012351866,0.0209437506 C,0,-3.1146862277,-1.1028185866,0.190308564 C,0,-4.1968841064,-0.2260802337,0.3782407817 C,0,-3.9672324959,1.1636313064,0.3731970977 C,0,-2.6685541412,1.6591583072,0.1997529584 C,0,-1.5972421109,0.7797952405,0.0318818411 H,0,-5.7716084947,-0.7812579152,1.7108116645 H,0,-0.9889004318,-1.2872097992,-0.1188265352 H,0,-3.2811235894,-2.1783660447,0.1846743362 C,0,-5.5583061796,-0.7644239881,0.6186415279 C,0,-5.134630346,2.0999698826,0.5046182375 H,0,-2.4930974253,2.7344151629,0.1936368647 H,0,-0.5884327353,1.1679862883,-0.0958155062 H,0,-4.9065787832,3.1345146037,0.177429259 S,0,-6.8863391443,0.1931961076,-0.2240425814 O,0,-6.1598603135,1.6954964146,-0.4108969204 O,0,-7.9357560396,0.2793608406,0.7945230876 H,0,-5.6582009734,-1.8174532471,0.2958945212 H,0,-5.5422878735,2.1291158068,1.5334310509 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.107 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8736 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7382 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9621 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1268 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2046 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7166 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9423 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8266 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0539 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0447 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.8999 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.5125 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 112.4028 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.5863 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.7547 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 107.2465 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3231 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.9169 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 112.5738 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 102.8278 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 108.9913 calculate D2E/DX2 analytically ! ! A30 A(16,11,19) 109.741 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 101.7809 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 103.24 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5521 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 119.4089 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7436 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6701 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1726 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7152 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4601 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.201 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9705 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2532 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5331 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2432 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9297 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3822 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9588 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -141.2275 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -19.2849 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -81.2426 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 40.571 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 162.5137 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0263 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8481 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7557 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.1187 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.922 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -48.1349 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 73.813 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8262 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 129.6132 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -108.4389 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7585 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.5803 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.116 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5451 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -23.8283 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -137.4236 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 98.7142 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -14.8811 calculate D2E/DX2 analytically ! ! D41 D(18,10,15,16) -148.5963 calculate D2E/DX2 analytically ! ! D42 D(18,10,15,17) 97.8085 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 63.2524 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) -176.2656 calculate D2E/DX2 analytically ! ! D45 D(19,11,16,15) -60.397 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -26.6907 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 82.1142 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823400 -0.601235 0.020944 2 6 0 -3.114686 -1.102819 0.190309 3 6 0 -4.196884 -0.226080 0.378241 4 6 0 -3.967232 1.163631 0.373197 5 6 0 -2.668554 1.659158 0.199753 6 6 0 -1.597242 0.779795 0.031882 7 1 0 -5.771608 -0.781258 1.710812 8 1 0 -0.988900 -1.287210 -0.118827 9 1 0 -3.281124 -2.178366 0.184674 10 6 0 -5.558306 -0.764424 0.618642 11 6 0 -5.134630 2.099970 0.504618 12 1 0 -2.493097 2.734415 0.193637 13 1 0 -0.588433 1.167986 -0.095816 14 1 0 -4.906579 3.134515 0.177429 15 16 0 -6.886339 0.193196 -0.224043 16 8 0 -6.159860 1.695496 -0.410897 17 8 0 -7.935756 0.279361 0.794523 18 1 0 -5.658201 -1.817453 0.295895 19 1 0 -5.542288 2.129116 1.533431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429368 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419842 2.797792 2.433470 1.400784 0.000000 6 C 1.399468 2.423215 2.808895 2.425011 1.396127 7 H 4.298420 3.078078 2.136288 2.971124 4.227041 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300546 3.799581 2.511145 1.502271 2.523646 12 H 3.406594 3.887254 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897316 3.411199 2.157664 14 H 4.846267 4.600656 3.440580 2.192049 2.680658 15 S 5.130740 4.009577 2.787778 3.133628 4.485349 16 O 4.926089 4.179127 2.858054 2.388577 3.544493 17 O 6.223727 5.051555 3.795777 4.087619 5.477318 18 H 4.032429 2.644110 2.162105 3.428150 4.586290 19 H 4.855159 4.259416 2.948139 2.181537 3.202796 6 7 8 9 10 6 C 0.000000 7 H 4.762460 0.000000 8 H 2.159931 5.145664 0.000000 9 H 3.407275 3.237827 2.478015 0.000000 10 C 4.291728 1.112932 4.657964 2.715349 0.000000 11 C 3.805188 3.187808 5.389689 4.673544 2.897802 12 H 2.156214 5.040874 4.305079 4.975589 4.670975 13 H 1.088437 5.824840 2.487748 4.304339 5.379991 14 H 4.064185 4.293345 5.915033 5.555975 3.977580 15 S 5.327677 2.436359 6.081320 4.334621 1.841419 16 O 4.674617 3.284311 5.976677 4.862987 2.733683 17 O 6.403813 2.578378 7.179635 5.298862 2.602439 18 H 4.827711 1.757428 4.717576 2.406891 1.105900 19 H 4.431558 2.924778 5.927442 5.048407 3.034744 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.108757 2.446474 4.752713 0.000000 15 S 2.689836 5.092428 6.374189 3.568191 0.000000 16 O 1.432782 3.858752 5.605207 1.996902 1.679164 17 O 3.353352 6.000907 7.454228 4.208161 1.464983 18 H 3.957764 5.545074 5.896510 5.010085 2.412751 19 H 1.107018 3.385114 5.302725 1.803800 2.939893 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 3.618291 3.135684 0.000000 19 H 2.085625 3.113883 4.137673 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 2.997966 -0.931182 -0.162412 2 6 0 1.724863 -1.489827 -0.040693 3 6 0 0.605322 -0.665209 0.163690 4 6 0 0.779400 0.731273 0.223673 5 6 0 2.060203 1.284342 0.097763 6 6 0 3.168610 0.455790 -0.086912 7 1 0 -0.969879 -1.339908 1.439327 8 1 0 3.861563 -1.577177 -0.315304 9 1 0 1.601598 -2.569751 -0.096419 10 6 0 -0.737670 -1.266434 0.353372 11 6 0 -0.426614 1.614561 0.372512 12 1 0 2.192703 2.364848 0.141918 13 1 0 4.163277 0.888363 -0.177551 14 1 0 -0.234129 2.670691 0.095234 15 16 0 -2.087368 -0.325065 -0.473043 16 8 0 -1.418139 1.211264 -0.579903 17 8 0 -3.157665 -0.325123 0.527278 18 1 0 -0.789610 -2.307245 -0.016803 19 1 0 -0.853678 1.582199 1.393324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255108 0.6885919 0.5673347 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.665334686460 -1.759679182103 -0.306914086246 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 3.259518606853 -2.815365841784 -0.076898488455 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.143892188100 -1.257062441877 0.309328970042 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 1.472852239660 1.381906277029 0.422681081950 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 3.893219523942 2.427054773491 0.184744794438 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 5.987805619930 0.861318655352 -0.164240144250 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 -1.832805190424 -2.532058502317 2.719933309558 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 7.297297120239 -2.980432503631 -0.595839104037 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 3.026581195259 -4.856126410864 -0.182205027366 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 C10 Shell 10 SP 6 bf 28 - 31 -1.393993514220 -2.393213281774 0.667776522384 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.806183230574 3.051078437766 0.703944849774 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.143608799086 4.468915666163 0.268186244576 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.867452446041 1.678761887082 -0.335523465714 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.442439816046 5.046874085186 0.179966060302 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.944554684387 -0.614283294847 -0.893921064331 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 O16 Shell 16 SP 6 bf 48 - 51 -2.679893932089 2.288956598738 -1.095856921171 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 O17 Shell 17 SP 6 bf 52 - 55 -5.967122415197 -0.614392589753 0.996410700362 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 H18 Shell 18 S 6 bf 56 - 56 -1.492147402795 -4.360061068497 -0.031753514026 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.613218143782 2.989923115967 2.633001294655 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 341.1030475847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677985534E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02882 0.30696 -0.21955 -0.15098 0.36053 2 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 3 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 6 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 9 3 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 10 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 13 4 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 14 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 15 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 16 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 17 5 C 1S 0.04611 0.33291 -0.10999 -0.30109 -0.25340 18 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 19 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 21 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12037 22 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 23 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 26 8 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 27 9 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 28 10 C 1S 0.23192 0.08726 -0.01225 0.44145 -0.02785 29 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 30 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 31 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 32 11 C 1S 0.16115 0.18107 0.35703 -0.09944 -0.26645 33 1PX -0.04582 0.04946 -0.10907 0.02859 -0.18794 34 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 35 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 36 12 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 37 13 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 38 14 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 39 15 S 1S 0.57416 -0.15251 -0.08847 0.02184 0.06609 40 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 41 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 42 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 43 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 44 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 45 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 46 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 47 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 48 16 O 1S 0.32452 0.07904 0.59707 -0.20640 0.41898 49 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 50 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 51 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 52 17 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 53 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 54 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 55 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 56 18 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 57 19 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 2 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 3 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 4 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 5 2 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 6 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 7 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 8 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S 0.05679 -0.17343 0.25410 -0.09597 -0.17862 14 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 15 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 18 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 19 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 20 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 21 6 C 1S -0.28157 0.24813 -0.14404 -0.21355 0.20145 22 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 23 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 24 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 25 7 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 26 8 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 27 9 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 28 10 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 29 1PX 0.05839 -0.08873 -0.14999 -0.15346 0.05038 30 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 31 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 32 11 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 33 1PX -0.00170 -0.02234 0.18105 0.04604 -0.06380 34 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 35 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 36 12 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 37 13 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 38 14 H 1S 0.15129 0.17106 -0.06173 0.10111 0.10232 39 15 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 40 1PX -0.19608 0.07566 0.12614 0.06251 -0.00119 41 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 42 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 43 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 44 1D+1 -0.03287 0.02206 0.01751 0.01247 -0.00231 45 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 46 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 47 1D-2 0.00108 -0.02689 0.01249 -0.00624 0.01045 48 16 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 49 1PX 0.12558 0.14561 -0.12041 -0.04654 -0.07213 50 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 51 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 52 17 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 53 1PX -0.00810 0.01852 0.07707 0.05532 0.09312 54 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 55 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 56 18 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 57 19 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S 0.04386 -0.03941 0.01456 0.16545 -0.07916 2 1PX 0.23807 0.04782 -0.18848 0.20292 0.16007 3 1PY -0.16297 -0.14692 -0.20915 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PZ 1.58911 52 17 O 1S 0.00000 1.88507 53 1PX 0.00000 0.00000 1.49436 54 1PY 0.00000 0.00000 0.00000 1.70008 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62409 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 0.81136 57 19 H 1S 0.00000 0.86160 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02440 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07995 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03889 17 5 C 1S 1.10612 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.79084 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17209 31 1PZ 1.20833 32 11 C 1S 1.09790 33 1PX 0.88610 34 1PY 1.04868 35 1PZ 0.98805 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 S 1S 1.83800 40 1PX 0.77483 41 1PY 0.76270 42 1PZ 1.04891 43 1D 0 0.08567 44 1D+1 0.07034 45 1D-1 0.03363 46 1D+2 0.06082 47 1D-2 0.10477 48 16 O 1S 1.86898 49 1PX 1.59200 50 1PY 1.50870 51 1PZ 1.58911 52 17 O 1S 1.88507 53 1PX 1.49436 54 1PY 1.70008 55 1PZ 1.62409 56 18 H 1S 0.81136 57 19 H 1S 0.86160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.790842 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845418 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779661 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558790 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703598 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811360 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.861600 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100437 5 C -0.125093 6 C -0.166730 7 H 0.209158 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.154582 15 S 1.220339 16 O -0.558790 17 O -0.703598 18 H 0.188640 19 H 0.138400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100437 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 S 1.220339 16 O -0.558790 17 O -0.703598 APT charges: 1 1 C -0.104364 2 C -0.271628 3 C 0.210339 4 C -0.146029 5 C -0.105660 6 C -0.263744 7 H 0.207808 8 H 0.181975 9 H 0.180918 10 C -0.820992 11 C 0.101601 12 H 0.173439 13 H 0.194149 14 H 0.129596 15 S 1.587655 16 O -0.760381 17 O -0.817163 18 H 0.214073 19 H 0.108385 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077611 2 C -0.090710 3 C 0.210339 4 C -0.146029 5 C 0.067778 6 C -0.069595 10 C -0.399111 11 C 0.339582 15 S 1.587655 16 O -0.760381 17 O -0.817163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030475847D+02 E-N=-6.104235053455D+02 KE=-3.436857164309D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982881 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494423 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425729 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288816 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358154 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209494 51 V 0.213650 -0.151602 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265484 -0.030362 Total kinetic energy from orbitals=-3.436857164309D+01 Exact polarizability: 142.008 3.483 102.852 -8.207 -0.303 38.575 Approx polarizability: 106.383 5.825 95.491 -10.287 -0.279 30.855 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 --- -2.3111 -1.2699 -0.9382 0.0698 0.3009 0.7617 Low frequencies --- 46.1230 115.6793 147.1051 Diagonal vibrational polarizability: 36.8173539 35.3993954 54.1959759 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 -- 46.1230 115.6793 147.1051 Red. masses -- 5.4260 4.9210 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3435 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 8 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 9 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 10 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 11 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 13 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 14 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 15 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 16 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 17 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 18 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 19 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 4 5 6 A A A Frequencies -- 236.6984 270.8253 296.5541 Red. masses -- 3.8987 4.8859 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4622 3.1982 19.9451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 -0.09 -0.06 0.08 0.01 -0.02 0.05 2 6 -0.07 0.00 0.13 -0.12 -0.03 -0.10 -0.02 0.04 -0.01 3 6 -0.04 0.05 0.15 -0.05 0.03 -0.05 0.02 0.09 -0.02 4 6 -0.02 0.04 0.14 -0.08 0.03 -0.06 0.11 0.08 0.03 5 6 0.01 -0.01 0.13 -0.08 0.00 -0.10 0.11 0.05 -0.05 6 6 -0.05 -0.04 -0.11 -0.09 -0.06 0.09 0.08 -0.02 -0.03 7 1 -0.14 -0.24 -0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 8 1 -0.13 -0.05 -0.31 -0.08 -0.07 0.20 -0.01 -0.07 0.13 9 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 10 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 11 6 0.02 0.13 -0.09 -0.09 0.00 0.07 -0.03 -0.12 0.13 12 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 13 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 14 1 0.11 0.06 -0.31 -0.12 0.06 0.29 -0.19 -0.02 0.46 15 16 0.02 0.05 -0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 16 8 0.04 0.02 -0.07 -0.04 0.10 -0.04 0.21 -0.13 -0.16 17 8 0.11 -0.21 0.07 0.29 -0.10 0.12 -0.07 -0.19 0.08 18 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 19 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 7 8 9 A A A Frequencies -- 341.1178 351.3911 431.1369 Red. masses -- 3.8774 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.07 -0.01 0.07 0.08 -0.01 -0.06 -0.07 2 6 -0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 3 6 -0.06 0.18 0.01 -0.04 -0.11 0.04 0.04 0.05 -0.07 4 6 0.03 0.16 0.05 -0.06 -0.11 0.06 -0.05 0.07 -0.14 5 6 0.07 0.05 -0.10 -0.14 0.00 -0.15 -0.01 -0.01 0.05 6 6 0.00 -0.07 0.01 -0.07 0.07 0.07 -0.04 -0.07 0.03 7 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 8 1 -0.15 -0.15 0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 9 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 10 6 0.03 -0.08 -0.09 -0.03 -0.12 0.05 0.10 -0.02 0.00 11 6 -0.01 0.11 0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 12 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 13 1 0.04 -0.17 0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 14 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 15 16 0.05 -0.11 0.03 0.06 0.11 0.11 0.09 0.03 0.13 16 8 0.08 -0.11 0.07 0.19 0.00 -0.09 -0.02 0.10 -0.15 17 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 18 1 0.23 0.00 -0.38 -0.11 -0.05 -0.15 0.09 0.06 -0.27 19 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 10 11 12 A A A Frequencies -- 445.6493 468.6269 558.3030 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 8 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 9 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 10 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 11 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 12 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 15 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 16 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 17 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 18 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 19 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 13 14 15 A A A Frequencies -- 578.4808 643.4440 692.2065 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 3 6 -0.14 0.02 -0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 7 1 -0.04 0.10 0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 8 1 0.11 -0.15 -0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 9 1 0.11 0.22 0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 10 6 -0.09 -0.11 0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 11 6 -0.09 0.19 0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 12 1 -0.01 -0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 13 1 0.09 0.15 0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 14 1 -0.09 0.17 0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 15 16 -0.02 0.00 -0.02 0.09 0.25 -0.01 0.10 0.03 0.07 16 8 0.09 -0.02 0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 17 8 0.01 -0.01 0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 18 1 -0.11 -0.16 0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 19 1 -0.15 0.26 0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 16 17 18 A A A Frequencies -- 742.8815 798.4017 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0080 8.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 -0.08 -0.12 0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 8 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 9 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 10 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 11 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 12 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 13 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 14 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 15 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 16 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 18 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 19 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 19 20 21 A A A Frequencies -- 862.7708 881.3001 902.3464 Red. masses -- 1.7942 2.9482 1.4703 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8160 5.0137 11.7193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 2 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 4 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 6 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 7 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 8 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 9 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 10 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 11 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 12 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 13 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 14 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 15 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 16 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 17 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 19 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 22 23 24 A A A Frequencies -- 949.1265 971.5984 984.8529 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7463 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 8 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 9 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 10 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 11 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 12 1 0.08 0.01 0.38 -0.01 0.06 -0.40 0.04 -0.03 0.40 13 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 14 1 0.20 -0.16 -0.23 0.24 -0.21 -0.33 -0.07 0.06 0.10 15 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 17 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 19 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 25 26 27 A A A Frequencies -- 1048.1966 1067.9887 1084.6592 Red. masses -- 1.8463 6.4588 2.4135 Frc consts -- 1.1952 4.3405 1.6730 IR Inten -- 79.4091 150.8139 78.6155 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 2 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 3 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 4 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 5 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 6 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 7 1 0.65 0.06 0.12 0.10 -0.11 0.03 0.59 0.06 0.11 8 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 9 1 0.09 0.02 0.08 0.21 0.00 -0.04 -0.11 0.05 0.07 10 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 11 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.14 12 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 13 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 14 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 15 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 16 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 17 8 0.09 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 18 1 -0.60 0.03 -0.04 -0.21 0.03 -0.10 -0.52 0.04 -0.06 19 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 28 29 30 A A A Frequencies -- 1104.0498 1131.3825 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1125 20.6051 8.3800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 2 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 3 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 5 6 0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 7 1 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 8 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 9 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 10 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 12 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 13 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 14 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 15 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 17 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.33 -0.01 0.03 0.01 0.01 -0.01 -0.03 -0.01 0.03 19 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 31 32 33 A A A Frequencies -- 1156.8453 1199.9596 1236.7808 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8609 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 3 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 8 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 9 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 10 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 11 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 12 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 13 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 14 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 16 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 19 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 34 35 36 A A A Frequencies -- 1245.9274 1265.1448 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8422 18.3207 26.1501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 -0.01 0.02 0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 7 1 -0.31 -0.26 -0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 8 1 -0.34 -0.42 0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 9 1 0.07 -0.01 -0.01 0.17 0.00 -0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 11 6 -0.01 -0.01 -0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 12 1 0.29 -0.04 -0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 13 1 0.00 0.00 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 14 1 0.27 -0.05 0.05 -0.40 -0.03 -0.47 -0.44 0.17 0.48 15 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.45 -0.04 0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 19 1 0.27 -0.11 0.10 -0.50 -0.26 -0.21 -0.05 0.67 -0.03 37 38 39 A A A Frequencies -- 1272.8689 1294.1249 1354.1264 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4450 39.6200 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 8 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 10 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 11 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 12 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 13 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 14 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 19 1 -0.01 0.14 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 40 41 42 A A A Frequencies -- 1490.2010 1532.3531 1638.8141 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9785 16.4706 IR Inten -- 14.7091 38.8998 4.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 0.06 0.33 0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 0.13 -0.19 -0.03 3 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 8 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.03 -0.08 0.00 10 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 11 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 13 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 14 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 19 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 43 44 45 A A A Frequencies -- 1649.9512 2652.9851 2655.3730 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7576 87.7167 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.72 0.07 0.03 -0.31 8 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 11 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 12 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.02 -0.01 0.04 0.22 -0.04 0.09 0.52 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.02 0.04 0.51 0.15 -0.02 -0.23 -0.07 19 1 0.02 -0.07 0.02 0.12 -0.01 -0.30 0.28 -0.01 -0.68 46 47 48 A A A Frequencies -- 2720.0091 2734.2796 2747.4326 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5089 89.7786 13.9348 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 -0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 11 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 14 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 19 1 -0.23 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 49 50 51 A A A Frequencies -- 2752.1066 2757.7930 2766.7615 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7533 213.3228 135.8292 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 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 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 8 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 9 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 744.066442620.915483181.08718 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09783 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643976D-46 -46.191131 -106.359009 Total V=0 0.153439D+17 16.185937 37.269496 Vib (Bot) 0.843701D-60 -60.073811 -138.325062 Vib (Bot) 1 0.448362D+01 0.651629 1.500430 Vib (Bot) 2 0.176832D+01 0.247562 0.570032 Vib (Bot) 3 0.137954D+01 0.139733 0.321747 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642527D+00 -0.192109 -0.442347 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386159D+00 -0.413234 -0.951507 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263819D+00 -0.578695 -1.332494 Vib (V=0) 0.201028D+03 2.303256 5.303443 Vib (V=0) 1 0.501141D+01 0.699960 1.611718 Vib (V=0) 2 0.233765D+01 0.368780 0.849147 Vib (V=0) 3 0.196735D+01 0.293882 0.676688 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273190 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133376 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007424 -0.000020988 -0.000001954 2 6 0.000023461 -0.000008655 0.000000210 3 6 -0.000016892 0.000002861 0.000000403 4 6 -0.000018637 -0.000005403 0.000004782 5 6 0.000023953 0.000006423 -0.000000385 6 6 0.000003739 0.000021412 0.000001096 7 1 -0.000005440 -0.000000021 -0.000000560 8 1 0.000003523 0.000000963 0.000001843 9 1 -0.000003210 -0.000002019 -0.000003358 10 6 0.000012771 -0.000008861 0.000002894 11 6 0.000005821 0.000000865 -0.000015080 12 1 -0.000001788 0.000003281 -0.000002053 13 1 0.000002171 -0.000002492 -0.000000702 14 1 -0.000002117 0.000001328 0.000000000 15 16 -0.000015865 0.000008281 0.000009749 16 8 -0.000008095 0.000002981 0.000004905 17 8 0.000011652 0.000000084 -0.000012650 18 1 -0.000002846 -0.000001470 0.000002089 19 1 -0.000004778 0.000001430 0.000008769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023953 RMS 0.000008839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025512 RMS 0.000005111 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010566 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R14 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R15 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R16 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R17 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R18 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R19 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R20 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A3 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A6 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A9 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A12 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 0.00000 -0.00005 -0.00005 2.09334 A15 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09534 0.00000 0.00000 -0.00005 -0.00005 2.09528 A18 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A19 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A20 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A21 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A22 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A23 1.82832 0.00000 0.00000 -0.00002 -0.00002 1.82830 A24 1.87180 0.00000 0.00000 -0.00001 -0.00001 1.87180 A25 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A26 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A27 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A28 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A30 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A31 1.77641 0.00000 0.00000 0.00005 0.00005 1.77646 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A34 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 D1 -0.00429 0.00000 0.00000 -0.00007 -0.00007 -0.00436 D2 -3.13712 0.00000 0.00000 -0.00012 -0.00012 -3.13724 D3 3.13584 0.00000 0.00000 -0.00010 -0.00010 3.13574 D4 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 D5 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D6 3.13662 0.00000 0.00000 0.00003 0.00003 3.13665 D7 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D8 -0.00351 0.00000 0.00000 0.00006 0.00006 -0.00345 D9 0.01694 0.00000 0.00000 0.00006 0.00006 0.01700 D10 -3.09365 0.00000 0.00000 0.00009 0.00009 -3.09356 D11 -3.13344 0.00000 0.00000 0.00012 0.00012 -3.13333 D12 0.03915 0.00000 0.00000 0.00014 0.00014 0.03930 D13 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D14 3.08801 0.00000 0.00000 0.00004 0.00004 3.08805 D15 3.09590 0.00000 0.00000 -0.00003 -0.00003 3.09587 D16 -0.08472 0.00000 0.00000 0.00002 0.00002 -0.08471 D17 1.69225 0.00000 0.00000 -0.00007 -0.00007 1.69218 D18 -2.46489 0.00000 0.00000 -0.00014 -0.00014 -2.46502 D19 -0.33658 0.00000 0.00000 -0.00010 -0.00010 -0.33669 D20 -1.41795 0.00000 0.00000 -0.00004 -0.00004 -1.41800 D21 0.70810 0.00000 0.00000 -0.00011 -0.00011 0.70799 D22 2.83640 0.00000 0.00000 -0.00008 -0.00008 2.83632 D23 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D24 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D25 -3.10242 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D26 0.03698 0.00000 0.00000 -0.00013 -0.00013 0.03685 D27 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D28 -0.84011 0.00000 0.00000 0.00014 0.00014 -0.83997 D29 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D30 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D31 2.26218 0.00000 0.00000 0.00019 0.00019 2.26237 D32 -1.89262 0.00000 0.00000 0.00019 0.00019 -1.89243 D33 0.01324 0.00000 0.00000 0.00005 0.00005 0.01328 D34 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D35 -3.12616 0.00000 0.00000 0.00008 0.00008 -3.12609 D36 0.00951 0.00000 0.00000 0.00006 0.00006 0.00957 D37 -0.41588 0.00000 0.00000 0.00001 0.00001 -0.41588 D38 -2.39849 0.00000 0.00000 -0.00001 -0.00001 -2.39850 D39 1.72289 0.00000 0.00000 0.00001 0.00001 1.72290 D40 -0.25972 0.00000 0.00000 -0.00001 -0.00001 -0.25973 D41 -2.59349 0.00000 0.00000 -0.00005 -0.00005 -2.59355 D42 1.70708 0.00000 0.00000 -0.00007 -0.00007 1.70701 D43 1.10396 0.00000 0.00000 -0.00027 -0.00027 1.10369 D44 -3.07641 0.00000 0.00000 -0.00022 -0.00022 -3.07664 D45 -1.05413 0.00000 0.00000 -0.00028 -0.00028 -1.05441 D46 -0.46584 0.00000 0.00000 0.00017 0.00017 -0.46567 D47 1.43316 0.00000 0.00000 0.00020 0.00020 1.43336 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-7.775371D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1268 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7166 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9423 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0539 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0447 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.8999 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,18) 112.4028 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5863 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7547 -DE/DX = 0.0 ! ! A24 A(15,10,18) 107.2465 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3231 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.9169 -DE/DX = 0.0 ! ! A27 A(4,11,19) 112.5738 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.8278 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9913 -DE/DX = 0.0 ! ! A30 A(16,11,19) 109.741 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7809 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.24 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5521 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.4089 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7436 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1726 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4601 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.201 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2532 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5331 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2432 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9297 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3822 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9588 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2275 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -19.2849 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2426 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 162.5137 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8481 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7557 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1187 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.922 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -48.1349 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 73.813 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8262 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 129.6132 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -108.4389 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7585 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.116 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5451 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -23.8283 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -137.4236 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 98.7142 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -14.8811 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) -148.5963 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) 97.8085 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 63.2524 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -176.2656 -DE/DX = 0.0 ! ! D45 D(19,11,16,15) -60.397 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -26.6907 -DE/DX = 0.0 ! ! 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0.00073580,-0.00313693,-0.00338712,0.00043757,-0.01309323,0.00089446,0 .00025099,0.00007170,-0.00002214,-0.00003242,0.00000204,-0.00355258,0. 04080429,-0.00032919,-0.00006085,0.00002912,0.00035786,-0.00001430,-0. 00012740,-0.00062053,0.00006383,0.00032191,0.01321950,-0.00677467,-0.0 0620239,0.00004353,-0.00024639,-0.00029415,0.00000567,0.00021981,0.000 02967,-0.00009217,0.00009813,0.00020077,0.00008879,-0.00007110,-0.0000 0421,-0.00002459,-0.00003571,0.00003015,0.00049347,-0.00010236,-0.0008 2973,0.06147660,-0.00262814,-0.17720649,0.00004907,0.00010608,0.000029 22,0.00004307,0.00002433,0.00001812,0.00709186,0.00702351,-0.01064198, -0.00152005,-0.00033708,0.00052390,-0.01079661,-0.00823605,-0.03509242 ,0.00052895,-0.00029491,-0.00130662,0.00001234,-0.00006482,0.00009470, -0.07002734,0.01133056,0.23042797||0.00000742,0.00002099,0.00000195,-0 .00002346,0.00000865,-0.00000021,0.00001689,-0.00000286,-0.00000040,0. 00001864,0.00000540,-0.00000478,-0.00002395,-0.00000642,0.00000039,-0. 00000374,-0.00002141,-0.00000110,0.00000544,0.00000002,0.00000056,-0.0 0000352,-0.00000096,-0.00000184,0.00000321,0.00000202,0.00000336,-0.00 001277,0.00000886,-0.00000289,-0.00000582,-0.00000086,0.00001508,0.000 00179,-0.00000328,0.00000205,-0.00000217,0.00000249,0.00000070,0.00000 212,-0.00000133,0.,0.00001587,-0.00000828,-0.00000975,0.00000810,-0.00 000298,-0.00000491,-0.00001165,-0.00000008,0.00001265,0.00000285,0.000 00147,-0.00000209,0.00000478,-0.00000143,-0.00000877|||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:07:50 2018.