Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9060. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\TS_exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.73375 0.35604 0. C -1.48208 -0.98204 -0.52496 C -2.43343 -2.03445 -0.17716 C -3.51241 -1.78591 0.60248 C -3.75194 -0.46152 1.13728 C -2.89607 0.55025 0.85973 H -2.23816 -3.02981 -0.57472 H -4.22642 -2.57022 0.85407 H -4.62798 -0.31685 1.76558 H -3.05259 1.55159 1.2618 C -0.32228 -1.28575 -1.19583 H 0.25631 -0.54684 -1.73608 H -0.10094 -2.29695 -1.51085 C -0.82617 1.36669 -0.18196 H -0.08696 1.37924 -0.97582 H -0.88126 2.29682 0.37104 O 0.78134 0.49555 0.78856 S 1.08175 -0.91963 0.65604 O 0.82985 -2.00962 1.53871 Add virtual bond connecting atoms O17 and C14 Dist= 3.91D+00. Add virtual bond connecting atoms O17 and H15 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4592 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4587 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3705 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3738 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3542 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0895 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4482 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0829 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.082 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0848 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(14,17) 2.07 calculate D2E/DX2 analytically ! ! R18 R(15,17) 2.1559 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4528 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1342 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.9466 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.5134 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.5601 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 121.5991 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.4534 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5873 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.0411 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.3715 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.8122 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.5149 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.6723 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2059 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.9133 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.8794 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6688 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.0001 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.3278 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 122.9455 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 121.4295 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.5294 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 123.8454 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 122.1151 calculate D2E/DX2 analytically ! ! A24 A(1,14,17) 98.1447 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 113.4662 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 99.2915 calculate D2E/DX2 analytically ! ! A27 A(14,17,18) 121.855 calculate D2E/DX2 analytically ! ! A28 A(15,17,18) 114.0743 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.6967 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.3922 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -171.4915 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 174.1164 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 1.2327 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -2.1402 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.5158 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -174.8972 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 5.7588 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 22.8151 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -166.4409 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,17) -60.0375 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,15) -164.6334 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,16) 6.1106 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,17) 112.5139 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0437 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) 179.9176 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 173.0129 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,7) -7.1132 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) -26.6142 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) 174.7757 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,12) 160.7054 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,13) 2.0952 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.8529 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,8) 179.4519 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,5) 179.2787 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,8) -0.4165 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.1462 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) -179.4388 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.8528 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) 0.2678 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3807 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.3035 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.0511 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.2646 calculate D2E/DX2 analytically ! ! D35 D(1,14,17,18) 40.0025 calculate D2E/DX2 analytically ! ! D36 D(16,14,17,18) 164.585 calculate D2E/DX2 analytically ! ! D37 D(14,17,18,19) -101.7283 calculate D2E/DX2 analytically ! ! D38 D(15,17,18,19) -134.2786 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733746 0.356037 0.000000 2 6 0 -1.482078 -0.982045 -0.524964 3 6 0 -2.433429 -2.034448 -0.177163 4 6 0 -3.512410 -1.785908 0.602475 5 6 0 -3.751938 -0.461516 1.137284 6 6 0 -2.896065 0.550252 0.859732 7 1 0 -2.238156 -3.029810 -0.574722 8 1 0 -4.226416 -2.570223 0.854066 9 1 0 -4.627979 -0.316854 1.765580 10 1 0 -3.052585 1.551592 1.261798 11 6 0 -0.322275 -1.285747 -1.195830 12 1 0 0.256309 -0.546838 -1.736080 13 1 0 -0.100941 -2.296950 -1.510845 14 6 0 -0.826173 1.366690 -0.181960 15 1 0 -0.086958 1.379244 -0.975824 16 1 0 -0.881259 2.296815 0.371042 17 8 0 0.781339 0.495546 0.788563 18 16 0 1.081753 -0.919627 0.656043 19 8 0 0.829850 -2.009617 1.538707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459242 0.000000 3 C 2.497071 1.460680 0.000000 4 C 2.848605 2.457552 1.354182 0.000000 5 C 2.456605 2.861168 2.437284 1.448243 0.000000 6 C 1.458713 2.502934 2.823094 2.429754 1.353968 7 H 3.471123 2.183454 1.089463 2.134668 3.437824 8 H 3.937744 3.457662 2.136654 1.090070 2.179905 9 H 3.456391 3.947881 3.397121 2.180694 1.087718 10 H 2.181931 3.475389 3.913265 3.432936 2.134760 11 C 2.473401 1.373841 2.460733 3.696082 4.229109 12 H 2.790963 2.162914 3.446432 4.605147 4.932499 13 H 3.462231 2.146736 2.699651 4.045418 4.869413 14 C 1.370481 2.462604 3.761786 4.215457 3.693622 15 H 2.170506 2.779446 4.218658 4.923712 4.613643 16 H 2.151982 3.451772 4.633530 4.862627 4.054172 17 O 2.639497 3.005276 4.203359 4.865793 4.646308 18 S 3.159865 2.823456 3.780683 4.675430 4.879142 19 O 3.812606 3.264912 3.686979 4.447673 4.852890 6 7 8 9 10 6 C 0.000000 7 H 3.912460 0.000000 8 H 3.392231 2.491151 0.000000 9 H 2.138214 4.306785 2.463693 0.000000 10 H 1.090338 5.002534 4.305053 2.495346 0.000000 11 C 3.771024 2.664232 4.592850 5.314865 4.641661 12 H 4.228393 3.706246 5.558576 6.014215 4.933504 13 H 4.641003 2.445628 4.763090 5.928728 5.586683 14 C 2.456857 4.634347 5.304176 4.591401 2.659988 15 H 3.456527 4.922224 6.006821 5.568924 3.719086 16 H 2.710857 5.577506 5.925491 4.776391 2.462409 17 O 3.678499 4.837771 5.872039 5.556553 4.004767 18 S 4.245594 4.121826 5.562404 5.847687 4.854546 19 O 4.571256 3.862646 5.133112 5.718812 5.275622 11 12 13 14 15 11 C 0.000000 12 H 1.082874 0.000000 13 H 1.082014 1.800347 0.000000 14 C 2.883967 2.692331 3.964108 0.000000 15 H 2.684391 2.098955 3.714949 1.084812 0.000000 16 H 3.949975 3.717578 5.025243 1.083503 1.812981 17 O 2.885963 2.781374 3.723403 2.070000 2.155904 18 S 2.352610 2.557847 2.826869 3.093489 3.051833 19 O 3.054353 3.632203 3.201359 4.135524 4.318308 16 17 18 19 16 H 0.000000 17 O 2.486589 0.000000 18 S 3.778907 1.452765 0.000000 19 O 4.778775 2.615514 1.425001 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750688 0.992625 0.360083 2 6 0 0.499020 -0.345457 0.885047 3 6 0 1.450371 -1.397860 0.537246 4 6 0 2.529352 -1.149320 -0.242392 5 6 0 2.768880 0.175072 -0.777201 6 6 0 1.913007 1.186840 -0.499649 7 1 0 1.255098 -2.393222 0.934805 8 1 0 3.243358 -1.933635 -0.493983 9 1 0 3.644921 0.319734 -1.405497 10 1 0 2.069527 2.188180 -0.901715 11 6 0 -0.660783 -0.649159 1.555913 12 1 0 -1.239367 0.089750 2.096163 13 1 0 -0.882117 -1.660362 1.870928 14 6 0 -0.156885 2.003278 0.542043 15 1 0 -0.896100 2.015832 1.335907 16 1 0 -0.101799 2.933403 -0.010959 17 8 0 -1.764397 1.132134 -0.428480 18 16 0 -2.064811 -0.283039 -0.295960 19 8 0 -1.812908 -1.373029 -1.178624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6550313 0.8097727 0.6909570 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.418594447736 1.875789321120 0.680458319530 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.943011088761 -0.652819246881 1.672496509155 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.740804121752 -2.641572529496 1.015247870411 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 4.779782670237 -2.171899804969 -0.458054432380 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.232424756388 0.330838410119 -1.468696975782 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.615059002323 2.242802688266 -0.944199708148 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.371791807227 -4.522534147227 1.766525502075 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 6.129058606647 -3.654040230186 -0.933492519879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 6.887902301898 0.604210127404 -2.656004346170 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.910838758960 4.135061081944 -1.703994335492 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.248698895447 -1.226733058692 2.940249521019 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -2.342064331433 0.169602485765 3.961174064310 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -1.666959359910 -3.137629832719 3.535541598770 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -0.296470147200 3.785646545455 1.024312886670 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.693384052749 3.809370036157 2.524498433427 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -0.192372858490 5.543328074580 -0.020709444268 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 -3.334227427947 2.139422677903 -0.809709788996 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S18 Shell 18 SPD 6 bf 45 - 53 -3.901927363317 -0.534866776058 -0.559283281866 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -3.425899487851 -2.594649318943 -2.227276509224 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0985904190 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) = -0.535730104951E-02 A.U. after 22 cycles NFock= 21 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.04D-07 Max=6.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.41D-07 Max=1.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.76D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=4.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16769 -1.09729 -1.08278 -1.01508 -0.98878 Alpha occ. eigenvalues -- -0.90209 -0.84558 -0.77237 -0.74741 -0.71341 Alpha occ. eigenvalues -- -0.63236 -0.61001 -0.59046 -0.56521 -0.54333 Alpha occ. eigenvalues -- -0.53483 -0.52635 -0.51736 -0.51015 -0.49562 Alpha occ. eigenvalues -- -0.47840 -0.45376 -0.44121 -0.43288 -0.42547 Alpha occ. eigenvalues -- -0.39889 -0.37706 -0.34197 -0.31014 Alpha virt. eigenvalues -- -0.03361 -0.01003 0.02171 0.03226 0.04523 Alpha virt. eigenvalues -- 0.09383 0.10375 0.14201 0.14406 0.15998 Alpha virt. eigenvalues -- 0.17030 0.18272 0.18788 0.19435 0.20762 Alpha virt. eigenvalues -- 0.20869 0.21288 0.21489 0.21538 0.22397 Alpha virt. eigenvalues -- 0.22594 0.22760 0.23427 0.28325 0.29279 Alpha virt. eigenvalues -- 0.29864 0.30417 0.33467 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16769 -1.09729 -1.08278 -1.01508 -0.98878 1 1 C 1S 0.06583 0.37519 -0.13848 -0.28098 0.28755 2 1PX -0.02316 0.00713 -0.05013 0.16674 0.03575 3 1PY -0.01724 -0.05659 0.04017 -0.04484 0.19246 4 1PZ 0.00439 -0.00544 0.01448 -0.08395 -0.08951 5 2 C 1S 0.09251 0.37028 -0.15555 -0.26937 -0.31364 6 1PX -0.03295 0.03230 -0.04933 0.15065 0.03833 7 1PY 0.00675 0.03724 0.00764 -0.08198 0.18511 8 1PZ -0.00900 -0.04233 0.02902 -0.06054 -0.06044 9 3 C 1S 0.03450 0.29017 -0.18397 0.15245 -0.36631 10 1PX -0.01398 0.00408 -0.01828 0.15304 0.04181 11 1PY 0.01473 0.10110 -0.05367 -0.00387 -0.01932 12 1PZ 0.00066 -0.03101 0.02685 -0.09678 -0.02079 13 4 C 1S 0.01631 0.26703 -0.18900 0.37578 -0.15456 14 1PX -0.00899 -0.07388 0.04475 -0.01691 0.08609 15 1PY 0.00500 0.06830 -0.04357 0.06584 0.08096 16 1PZ 0.00358 0.02950 -0.01741 -0.00638 -0.07933 17 5 C 1S 0.01413 0.26413 -0.18361 0.36523 0.18023 18 1PX -0.00806 -0.08848 0.05268 -0.03773 -0.05137 19 1PY -0.00040 -0.00395 0.00728 -0.04914 0.13383 20 1PZ 0.00471 0.05979 -0.03757 0.03969 -0.00382 21 6 C 1S 0.02243 0.29548 -0.17393 0.14258 0.38356 22 1PX -0.00998 -0.03110 -0.00315 0.13328 -0.02942 23 1PY -0.00743 -0.08672 0.05972 -0.10778 0.01229 24 1PZ 0.00648 0.04540 -0.01730 -0.05582 0.01688 25 7 H 1S 0.01238 0.08797 -0.05684 0.03873 -0.16759 26 8 H 1S 0.00339 0.07646 -0.05756 0.14370 -0.06275 27 9 H 1S 0.00278 0.07488 -0.05525 0.13809 0.07238 28 10 H 1S 0.00634 0.09251 -0.05245 0.03376 0.17797 29 11 C 1S 0.09328 0.18022 -0.04113 -0.30529 -0.30926 30 1PX -0.00146 0.07964 -0.04114 -0.07003 -0.09709 31 1PY 0.01572 0.03853 0.01091 -0.05598 0.02535 32 1PZ -0.04368 -0.04833 0.01667 0.04149 0.04270 33 12 H 1S 0.04338 0.07341 0.00187 -0.13856 -0.09652 34 13 H 1S 0.03286 0.05572 -0.02100 -0.10391 -0.14085 35 14 C 1S 0.04296 0.20622 -0.01816 -0.34279 0.31127 36 1PX -0.00088 0.05044 -0.04512 -0.04610 0.08805 37 1PY -0.02940 -0.08436 0.00944 0.08478 -0.02849 38 1PZ -0.00180 -0.01084 0.00109 -0.01414 -0.04084 39 15 H 1S 0.02547 0.08373 0.01158 -0.15240 0.09512 40 16 H 1S 0.01043 0.06917 -0.00653 -0.11965 0.14580 41 17 O 1S 0.39226 0.21838 0.58216 0.15039 0.03020 42 1PX -0.02456 0.01272 -0.04386 -0.06106 0.02429 43 1PY -0.23401 -0.04713 -0.17657 -0.06516 0.01671 44 1PZ 0.00270 0.03592 0.03426 -0.03322 0.00378 45 18 S 1S 0.62476 -0.04920 0.06475 0.03902 -0.00708 46 1PX 0.12194 0.02499 0.01261 -0.03407 -0.01625 47 1PY 0.00980 0.19696 0.40569 0.08116 -0.00057 48 1PZ -0.18465 0.10747 0.09643 -0.05079 -0.04552 49 1D 0 -0.02434 -0.01203 -0.03425 -0.01123 -0.00082 50 1D+1 -0.01154 0.00829 0.00705 -0.00448 -0.00437 51 1D-1 0.05263 -0.03271 -0.04932 -0.00572 0.00748 52 1D+2 -0.08133 0.00485 -0.02607 -0.01943 -0.00462 53 1D-2 0.00369 0.01657 0.03291 0.00470 0.00162 54 19 O 1S 0.48094 -0.31158 -0.45396 -0.02596 0.05734 55 1PX -0.03074 0.02896 0.03091 -0.00814 -0.00859 56 1PY 0.22406 -0.07865 -0.08236 0.00936 0.01327 57 1PZ 0.15285 -0.06672 -0.09647 -0.01330 -0.00143 6 7 8 9 10 O O O O O Eigenvalues -- -0.90209 -0.84558 -0.77237 -0.74741 -0.71341 1 1 C 1S 0.10382 -0.20379 0.22153 -0.13438 0.16626 2 1PX -0.13954 -0.17451 -0.09624 -0.07609 0.12032 3 1PY 0.14045 0.13875 -0.25600 -0.07525 0.03740 4 1PZ 0.04322 0.06754 0.14452 0.06654 -0.09304 5 2 C 1S -0.13986 -0.17941 0.19826 0.16364 -0.13536 6 1PX 0.14587 -0.22289 0.00882 0.04812 -0.09757 7 1PY 0.02102 -0.00557 0.30870 -0.08609 0.13386 8 1PZ -0.08465 0.13020 -0.08103 0.02377 0.05183 9 3 C 1S 0.27891 -0.20032 -0.29945 0.03731 -0.12993 10 1PX 0.16438 0.11849 0.02088 -0.14988 0.18980 11 1PY -0.05161 -0.07191 0.18645 0.06890 -0.05980 12 1PZ -0.09000 -0.06366 -0.06272 0.08716 -0.10386 13 4 C 1S 0.30530 0.27156 0.10725 -0.13994 0.19687 14 1PX -0.08043 0.16697 0.13793 -0.00017 0.05114 15 1PY -0.14365 0.05563 0.14488 0.10981 -0.12871 16 1PZ 0.09493 -0.12769 -0.13043 -0.02917 0.00484 17 5 C 1S -0.25903 0.30628 0.10506 0.16237 -0.19360 18 1PX 0.03788 0.12136 0.06800 0.04927 -0.07075 19 1PY -0.20629 -0.14940 -0.22759 0.05596 -0.09635 20 1PZ 0.03308 -0.03962 0.02132 -0.04889 0.07644 21 6 C 1S -0.30158 -0.16915 -0.28505 -0.07594 0.10749 22 1PX -0.13724 0.14739 -0.05336 0.14240 -0.19193 23 1PY 0.06590 -0.04215 -0.17199 -0.07755 0.08727 24 1PZ 0.06995 -0.09103 0.08788 -0.07559 0.10616 25 7 H 1S 0.11579 -0.07522 -0.25292 0.01439 -0.06902 26 8 H 1S 0.15252 0.17933 0.05846 -0.10650 0.16709 27 9 H 1S -0.12487 0.19574 0.05545 0.11849 -0.15808 28 10 H 1S -0.12600 -0.06465 -0.24906 -0.04802 0.05748 29 11 C 1S -0.32987 0.32185 -0.16487 -0.09032 0.24179 30 1PX -0.03087 -0.09370 0.07147 0.16256 -0.11298 31 1PY 0.00246 0.02168 0.14461 -0.01116 0.00346 32 1PZ 0.01158 0.05901 -0.07937 -0.02510 0.13628 33 12 H 1S -0.13384 0.21105 -0.07288 -0.10382 0.18271 34 13 H 1S -0.14715 0.15777 -0.17871 -0.06226 0.15145 35 14 C 1S 0.36969 0.27032 -0.15054 0.10410 -0.21359 36 1PX 0.01525 -0.09328 0.03280 -0.14363 0.10811 37 1PY -0.00037 0.05699 -0.17651 0.06327 -0.11974 38 1PZ -0.00263 0.05172 0.04810 0.02018 -0.07667 39 15 H 1S 0.15688 0.19188 -0.07147 0.11348 -0.16986 40 16 H 1S 0.16963 0.13393 -0.17491 0.07456 -0.13693 41 17 O 1S 0.05686 -0.04726 -0.04562 0.42703 0.28236 42 1PX 0.03931 0.05101 -0.00754 0.07751 0.01519 43 1PY 0.04094 0.03623 -0.04198 0.26113 0.14725 44 1PZ 0.01209 0.05947 -0.01108 -0.01666 -0.04040 45 18 S 1S -0.04112 0.02940 0.00646 -0.42614 -0.29760 46 1PX -0.01490 0.03040 0.00508 0.01735 0.02064 47 1PY 0.00139 -0.03578 0.01565 -0.00394 -0.00008 48 1PZ -0.05072 0.07637 -0.02168 -0.08597 -0.00238 49 1D 0 -0.00117 0.00711 -0.00207 -0.00119 0.00110 50 1D+1 -0.00485 0.00527 -0.00076 -0.00474 0.00102 51 1D-1 0.00844 0.00409 -0.00032 0.01315 -0.00169 52 1D+2 -0.00324 0.01048 0.00041 -0.00716 -0.00629 53 1D-2 0.00225 -0.00068 0.00223 -0.00010 -0.00126 54 19 O 1S 0.06575 -0.01464 -0.01458 0.40963 0.30029 55 1PX -0.00613 0.00848 -0.00016 0.03331 0.03549 56 1PY 0.00497 -0.00769 0.01121 -0.14458 -0.14570 57 1PZ -0.01093 0.02141 -0.00612 -0.14078 -0.10977 11 12 13 14 15 O O O O O Eigenvalues -- -0.63236 -0.61001 -0.59046 -0.56521 -0.54333 1 1 C 1S 0.09215 -0.02589 -0.21102 0.01238 0.07175 2 1PX -0.12010 -0.16839 0.10959 -0.11526 0.08799 3 1PY 0.15438 -0.16727 -0.14053 -0.02175 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1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.13065 52 1D+2 0.00000 0.18295 53 1D-2 0.00000 0.00000 0.07748 54 19 O 1S 0.00000 0.00000 0.00000 1.87456 55 1PX 0.00000 0.00000 0.00000 0.00000 1.64220 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.47553 57 1PZ 0.00000 1.62456 Gross orbital populations: 1 1 1 C 1S 1.08705 2 1PX 1.00965 3 1PY 0.98918 4 1PZ 1.06459 5 2 C 1S 1.08970 6 1PX 0.90066 7 1PY 0.93192 8 1PZ 0.88477 9 3 C 1S 1.11258 10 1PX 1.01254 11 1PY 1.06694 12 1PZ 1.05164 13 4 C 1S 1.10829 14 1PX 0.99624 15 1PY 1.00842 16 1PZ 0.94540 17 5 C 1S 1.10574 18 1PX 1.06231 19 1PY 0.98648 20 1PZ 1.05666 21 6 C 1S 1.10893 22 1PX 0.96137 23 1PY 1.04570 24 1PZ 0.96079 25 7 H 1S 0.83866 26 8 H 1S 0.85787 27 9 H 1S 0.84662 28 10 H 1S 0.85719 29 11 C 1S 1.12765 30 1PX 1.09339 31 1PY 1.16910 32 1PZ 1.14097 33 12 H 1S 0.82780 34 13 H 1S 0.82707 35 14 C 1S 1.13734 36 1PX 0.93554 37 1PY 1.02565 38 1PZ 0.99429 39 15 H 1S 0.85030 40 16 H 1S 0.85303 41 17 O 1S 1.88448 42 1PX 1.62124 43 1PY 1.42353 44 1PZ 1.71122 45 18 S 1S 1.87683 46 1PX 0.83083 47 1PY 0.77327 48 1PZ 0.85405 49 1D 0 0.07023 50 1D+1 0.01640 51 1D-1 0.13065 52 1D+2 0.18295 53 1D-2 0.07748 54 19 O 1S 1.87456 55 1PX 1.64220 56 1PY 1.47553 57 1PZ 1.62456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150473 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.807043 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.243690 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.058346 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.211185 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.076799 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838655 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846617 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857186 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.531115 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827803 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827073 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.092806 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.850302 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853026 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.640478 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812688 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.616843 Mulliken charges: 1 1 C -0.150473 2 C 0.192957 3 C -0.243690 4 C -0.058346 5 C -0.211185 6 C -0.076799 7 H 0.161345 8 H 0.142128 9 H 0.153383 10 H 0.142814 11 C -0.531115 12 H 0.172197 13 H 0.172927 14 C -0.092806 15 H 0.149698 16 H 0.146974 17 O -0.640478 18 S 1.187312 19 O -0.616843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.150473 2 C 0.192957 3 C -0.082346 4 C 0.083782 5 C -0.057802 6 C 0.066015 11 C -0.185991 14 C 0.203867 17 O -0.640478 18 S 1.187312 19 O -0.616843 APT charges: 1 1 C -0.150473 2 C 0.192957 3 C -0.243690 4 C -0.058346 5 C -0.211185 6 C -0.076799 7 H 0.161345 8 H 0.142128 9 H 0.153383 10 H 0.142814 11 C -0.531115 12 H 0.172197 13 H 0.172927 14 C -0.092806 15 H 0.149698 16 H 0.146974 17 O -0.640478 18 S 1.187312 19 O -0.616843 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.150473 2 C 0.192957 3 C -0.082346 4 C 0.083782 5 C -0.057802 6 C 0.066015 11 C -0.185991 14 C 0.203867 17 O -0.640478 18 S 1.187312 19 O -0.616843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2882 Y= 1.4304 Z= 2.4120 Tot= 2.8190 N-N= 3.410985904190D+02 E-N=-6.107794978688D+02 KE=-3.439249680334D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167687 -0.908907 2 O -1.097289 -1.062031 3 O -1.082782 -0.914014 4 O -1.015084 -1.014997 5 O -0.988777 -1.004398 6 O -0.902092 -0.910381 7 O -0.845585 -0.861184 8 O -0.772371 -0.778092 9 O -0.747409 -0.658895 10 O -0.713414 -0.682935 11 O -0.632361 -0.623287 12 O -0.610014 -0.581047 13 O -0.590464 -0.608107 14 O -0.565213 -0.456477 15 O -0.543332 -0.408435 16 O -0.534826 -0.435372 17 O -0.526349 -0.525207 18 O -0.517359 -0.442880 19 O -0.510152 -0.513793 20 O -0.495618 -0.484370 21 O -0.478399 -0.442795 22 O -0.453759 -0.440298 23 O -0.441206 -0.336236 24 O -0.432882 -0.425571 25 O -0.425470 -0.293340 26 O -0.398888 -0.382404 27 O -0.377063 -0.371656 28 O -0.341967 -0.290051 29 O -0.310137 -0.339089 30 V -0.033606 -0.294289 31 V -0.010028 -0.168126 32 V 0.021706 -0.133615 33 V 0.032261 -0.273301 34 V 0.045232 -0.203609 35 V 0.093830 -0.218376 36 V 0.103753 -0.052693 37 V 0.142007 -0.216524 38 V 0.144064 -0.210778 39 V 0.159979 -0.229126 40 V 0.170296 -0.198270 41 V 0.182721 -0.216611 42 V 0.187884 -0.206317 43 V 0.194352 -0.212368 44 V 0.207616 -0.222230 45 V 0.208694 -0.237440 46 V 0.212884 -0.257255 47 V 0.214891 -0.244163 48 V 0.215379 -0.242437 49 V 0.223975 -0.221010 50 V 0.225945 -0.218806 51 V 0.227603 -0.233706 52 V 0.234274 -0.243311 53 V 0.283250 -0.063849 54 V 0.292794 -0.120925 55 V 0.298635 -0.096522 56 V 0.304166 -0.102912 57 V 0.334673 -0.038928 Total kinetic energy from orbitals=-3.439249680334D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.354 -5.110 123.711 -18.955 1.776 51.934 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051250 0.000021293 0.000014999 2 6 0.000011324 -0.000025608 -0.000011234 3 6 -0.000000169 0.000027530 0.000007578 4 6 0.000005003 0.000000341 -0.000009337 5 6 -0.000003259 -0.000004766 0.000010005 6 6 0.000020676 -0.000000648 -0.000019880 7 1 0.000001445 -0.000005905 0.000000820 8 1 0.000002328 -0.000000451 0.000002298 9 1 0.000000458 -0.000000965 -0.000005791 10 1 -0.000001984 0.000002172 -0.000003260 11 6 0.001110267 0.000279772 0.001460017 12 1 -0.000000858 -0.000003062 0.000000740 13 1 -0.000003357 -0.000003062 -0.000007363 14 6 -0.000112149 0.000030803 -0.000010739 15 1 0.000008387 0.000009712 -0.000010370 16 1 0.000016764 -0.000000423 -0.000011982 17 8 0.000101605 -0.000033555 0.000056428 18 16 -0.001105328 -0.000293946 -0.001460831 19 8 0.000000097 0.000000767 -0.000002099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460831 RMS 0.000348432 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004105795 RMS 0.000910544 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04803 0.00603 0.00752 0.00864 0.01086 Eigenvalues --- 0.01508 0.01726 0.01971 0.02273 0.02311 Eigenvalues --- 0.02619 0.02745 0.02897 0.03056 0.03298 Eigenvalues --- 0.03495 0.06413 0.07438 0.08068 0.08633 Eigenvalues --- 0.09626 0.10315 0.10843 0.10940 0.11150 Eigenvalues --- 0.11297 0.13878 0.14802 0.14977 0.16478 Eigenvalues --- 0.19492 0.23542 0.25551 0.26252 0.26383 Eigenvalues --- 0.26819 0.27239 0.27456 0.28038 0.28138 Eigenvalues --- 0.30502 0.40407 0.41675 0.43744 0.46510 Eigenvalues --- 0.49207 0.59513 0.64092 0.67304 0.70753 Eigenvalues --- 0.85925 Eigenvectors required to have negative eigenvalues: R17 D19 D9 D12 D21 1 -0.69515 -0.30515 0.29421 0.25390 -0.23837 R18 R19 A29 R5 D22 1 -0.17270 0.16427 -0.13695 0.13611 0.11729 RFO step: Lambda0=1.174627039D-04 Lambda=-2.22825540D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01397346 RMS(Int)= 0.00008976 Iteration 2 RMS(Cart)= 0.00012965 RMS(Int)= 0.00002405 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75757 -0.00075 0.00000 0.00211 0.00211 2.75968 R2 2.75657 -0.00013 0.00000 0.00187 0.00187 2.75844 R3 2.58983 -0.00074 0.00000 -0.00401 -0.00401 2.58582 R4 2.76029 -0.00009 0.00000 -0.00016 -0.00016 2.76012 R5 2.59618 0.00016 0.00000 0.00086 0.00086 2.59704 R6 2.55903 0.00010 0.00000 -0.00031 -0.00031 2.55872 R7 2.05879 0.00001 0.00000 0.00027 0.00027 2.05905 R8 2.73678 0.00018 0.00000 0.00076 0.00076 2.73755 R9 2.05993 0.00000 0.00000 0.00008 0.00008 2.06002 R10 2.55863 0.00009 0.00000 -0.00077 -0.00077 2.55786 R11 2.05549 0.00000 0.00000 0.00020 0.00020 2.05569 R12 2.06044 0.00000 0.00000 0.00007 0.00007 2.06051 R13 2.04634 0.00000 0.00000 0.00163 0.00163 2.04797 R14 2.04471 0.00000 0.00000 0.00130 0.00130 2.04601 R15 2.05000 -0.00005 0.00000 -0.00058 -0.00056 2.04944 R16 2.04752 -0.00001 0.00000 -0.00048 -0.00048 2.04704 R17 3.91173 -0.00105 0.00000 0.06280 0.06280 3.97454 R18 4.07407 -0.00021 0.00000 0.00736 0.00735 4.08142 R19 2.74533 0.00019 0.00000 -0.00187 -0.00187 2.74346 R20 2.69286 0.00000 0.00000 0.00170 0.00170 2.69456 A1 2.06183 0.00034 0.00000 -0.00101 -0.00101 2.06082 A2 2.11092 -0.00201 0.00000 0.00166 0.00166 2.11258 A3 2.10336 0.00161 0.00000 -0.00029 -0.00029 2.10307 A4 2.05181 0.00014 0.00000 0.00023 0.00023 2.05204 A5 2.12231 -0.00100 0.00000 -0.00018 -0.00018 2.12212 A6 2.10231 0.00078 0.00000 -0.00013 -0.00013 2.10217 A7 2.12210 -0.00022 0.00000 0.00026 0.00025 2.12235 A8 2.04275 0.00011 0.00000 -0.00006 -0.00006 2.04269 A9 2.11833 0.00011 0.00000 -0.00020 -0.00020 2.11814 A10 2.10857 0.00002 0.00000 0.00004 0.00004 2.10861 A11 2.12084 -0.00001 0.00000 0.00014 0.00014 2.12097 A12 2.05377 -0.00001 0.00000 -0.00018 -0.00018 2.05359 A13 2.09799 0.00000 0.00000 0.00029 0.00029 2.09827 A14 2.05798 0.00000 0.00000 -0.00042 -0.00042 2.05756 A15 2.12720 0.00000 0.00000 0.00013 0.00013 2.12733 A16 2.12352 -0.00030 0.00000 0.00027 0.00027 2.12379 A17 2.04204 0.00015 0.00000 -0.00066 -0.00066 2.04138 A18 2.11757 0.00015 0.00000 0.00040 0.00040 2.11797 A19 2.14580 0.00000 0.00000 -0.00263 -0.00267 2.14313 A20 2.11934 0.00000 0.00000 -0.00146 -0.00150 2.11784 A21 1.96401 0.00000 0.00000 -0.00095 -0.00099 1.96301 A22 2.16151 0.00045 0.00000 0.00292 0.00281 2.16432 A23 2.13131 0.00030 0.00000 0.00171 0.00167 2.13298 A24 1.71295 -0.00411 0.00000 -0.00921 -0.00920 1.70374 A25 1.98036 -0.00060 0.00000 -0.00178 -0.00185 1.97851 A26 1.73296 0.00314 0.00000 0.01493 0.01493 1.74790 A27 2.12677 -0.00305 0.00000 -0.00830 -0.00839 2.11838 A28 1.99097 -0.00215 0.00000 -0.00379 -0.00368 1.98729 A29 2.28109 0.00000 0.00000 -0.00402 -0.00402 2.27706 D1 0.02430 0.00048 0.00000 -0.00352 -0.00352 0.02078 D2 -2.99309 0.00104 0.00000 -0.00277 -0.00277 -2.99586 D3 3.03890 0.00009 0.00000 -0.00028 -0.00028 3.03863 D4 0.02151 0.00065 0.00000 0.00047 0.00047 0.02198 D5 -0.03735 -0.00053 0.00000 0.00296 0.00296 -0.03439 D6 3.11569 -0.00034 0.00000 0.00226 0.00225 3.11794 D7 -3.05253 0.00014 0.00000 -0.00041 -0.00041 -3.05294 D8 0.10051 0.00033 0.00000 -0.00112 -0.00112 0.09939 D9 0.39820 0.00044 0.00000 -0.02256 -0.02256 0.37564 D10 -2.90494 0.00157 0.00000 0.00014 0.00014 -2.90480 D11 -1.04785 0.00267 0.00000 0.01261 0.01260 -1.03525 D12 -2.87340 -0.00006 0.00000 -0.01929 -0.01929 -2.89268 D13 0.10665 0.00107 0.00000 0.00341 0.00341 0.11006 D14 1.96374 0.00217 0.00000 0.01588 0.01588 1.97961 D15 0.00076 -0.00012 0.00000 0.00205 0.00206 0.00282 D16 3.14015 0.00006 0.00000 0.00279 0.00279 -3.14024 D17 3.01965 -0.00082 0.00000 0.00131 0.00131 3.02096 D18 -0.12415 -0.00063 0.00000 0.00204 0.00205 -0.12210 D19 -0.46451 -0.00032 0.00000 -0.00735 -0.00735 -0.47185 D20 3.05041 -0.00031 0.00000 0.00966 0.00965 3.06006 D21 2.80484 0.00032 0.00000 -0.00661 -0.00660 2.79823 D22 0.03657 0.00032 0.00000 0.01040 0.01039 0.04696 D23 -0.01489 -0.00020 0.00000 0.00016 0.00016 -0.01473 D24 3.13203 0.00004 0.00000 0.00024 0.00024 3.13227 D25 3.12900 -0.00039 0.00000 -0.00060 -0.00060 3.12840 D26 -0.00727 -0.00015 0.00000 -0.00052 -0.00052 -0.00779 D27 0.00255 0.00016 0.00000 -0.00088 -0.00088 0.00167 D28 -3.13180 0.00019 0.00000 -0.00074 -0.00074 -3.13254 D29 3.13902 -0.00007 0.00000 -0.00096 -0.00096 3.13807 D30 0.00467 -0.00004 0.00000 -0.00082 -0.00082 0.00386 D31 0.02410 0.00020 0.00000 -0.00073 -0.00073 0.02337 D32 -3.12944 0.00001 0.00000 0.00000 0.00000 -3.12943 D33 -3.12503 0.00017 0.00000 -0.00087 -0.00088 -3.12591 D34 0.00462 -0.00002 0.00000 -0.00015 -0.00015 0.00447 D35 0.69818 0.00002 0.00000 -0.00098 -0.00091 0.69726 D36 2.87255 0.00001 0.00000 0.00236 0.00234 2.87489 D37 -1.77549 -0.00024 0.00000 -0.00617 -0.00621 -1.78171 D38 -2.34360 0.00024 0.00000 -0.00120 -0.00115 -2.34476 Item Value Threshold Converged? Maximum Force 0.004106 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.045700 0.001800 NO RMS Displacement 0.014047 0.001200 NO Predicted change in Energy=-5.295640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736724 0.362133 0.000032 2 6 0 -1.479157 -0.978217 -0.519358 3 6 0 -2.426501 -2.032980 -0.168147 4 6 0 -3.508506 -1.785474 0.607330 5 6 0 -3.755941 -0.459009 1.134441 6 6 0 -2.904260 0.555131 0.854637 7 1 0 -2.225237 -3.029861 -0.559247 8 1 0 -4.219387 -2.571825 0.861592 9 1 0 -4.634840 -0.315497 1.759179 10 1 0 -3.066600 1.557931 1.250809 11 6 0 -0.316702 -1.280357 -1.187265 12 1 0 0.255013 -0.540181 -1.734779 13 1 0 -0.096364 -2.291621 -1.505131 14 6 0 -0.835532 1.375295 -0.183708 15 1 0 -0.081202 1.382231 -0.962884 16 1 0 -0.894796 2.307373 0.365056 17 8 0 0.797654 0.475609 0.789360 18 16 0 1.080827 -0.940286 0.638670 19 8 0 0.825095 -2.033800 1.517314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460359 0.000000 3 C 2.498129 1.460594 0.000000 4 C 2.849604 2.457509 1.354016 0.000000 5 C 2.457315 2.861534 2.437526 1.448647 0.000000 6 C 1.459704 2.503984 2.823590 2.429960 1.353562 7 H 3.472328 2.183453 1.089604 2.134522 3.438156 8 H 3.938783 3.457668 2.136622 1.090114 2.180189 9 H 3.457291 3.948325 3.397219 2.180875 1.087822 10 H 2.182417 3.476423 3.913797 3.433322 2.134661 11 C 2.474653 1.374295 2.460954 3.696394 4.230046 12 H 2.791193 2.162514 3.445766 4.604379 4.932217 13 H 3.463915 2.146833 2.698881 4.044922 4.870145 14 C 1.368358 2.462912 3.761352 4.214380 3.692015 15 H 2.169922 2.778976 4.218496 4.924057 4.614395 16 H 2.150823 3.452357 4.633475 4.862260 4.053513 17 O 2.656875 3.001703 4.195833 4.867098 4.661311 18 S 3.169029 2.809980 3.761155 4.666616 4.885872 19 O 3.821722 3.251441 3.662466 4.435069 4.859265 6 7 8 9 10 6 C 0.000000 7 H 3.913094 0.000000 8 H 3.392265 2.491027 0.000000 9 H 2.138013 4.306862 2.463591 0.000000 10 H 1.090373 5.003201 4.305263 2.495506 0.000000 11 C 3.772775 2.664146 4.593109 5.315901 4.643492 12 H 4.229159 3.705674 5.557785 6.014058 4.934463 13 H 4.642927 2.443725 4.762269 5.929464 5.588967 14 C 2.455701 4.634405 5.303102 4.590026 2.658733 15 H 3.457908 4.922028 6.007316 5.570236 3.720740 16 H 2.710716 5.577676 5.925034 4.776081 2.462306 17 O 3.703343 4.821299 5.870500 5.574800 4.039408 18 S 4.261904 4.090402 5.550124 5.857880 4.880261 19 O 4.588005 3.822142 5.115295 5.729045 5.302532 11 12 13 14 15 11 C 0.000000 12 H 1.083739 0.000000 13 H 1.082702 1.801040 0.000000 14 C 2.885965 2.695210 3.967215 0.000000 15 H 2.682383 2.098697 3.713684 1.084517 0.000000 16 H 3.951670 3.720206 5.028502 1.083247 1.811422 17 O 2.869190 2.774448 3.704256 2.103234 2.159794 18 S 2.324387 2.544663 2.794238 3.116192 3.051126 19 O 3.030862 3.623810 3.170288 4.156091 4.317641 16 17 18 19 16 H 0.000000 17 O 2.529779 0.000000 18 S 3.811199 1.451775 0.000000 19 O 4.809523 2.613007 1.425899 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762806 0.998759 0.352358 2 6 0 0.489140 -0.334903 0.880657 3 6 0 1.427156 -1.401954 0.541739 4 6 0 2.515120 -1.171439 -0.230632 5 6 0 2.778546 0.148383 -0.766592 6 6 0 1.936091 1.173292 -0.498335 7 1 0 1.213896 -2.393724 0.939420 8 1 0 3.219010 -1.966942 -0.475709 9 1 0 3.661671 0.278136 -1.388374 10 1 0 2.110512 2.171341 -0.901311 11 6 0 -0.679347 -0.620038 1.545506 12 1 0 -1.245873 0.130091 2.084807 13 1 0 -0.911498 -1.626550 1.869977 14 6 0 -0.128735 2.022468 0.524337 15 1 0 -0.886444 2.043045 1.299985 16 1 0 -0.057426 2.949700 -0.031162 17 8 0 -1.766701 1.132213 -0.449370 18 16 0 -2.065093 -0.279521 -0.289305 19 8 0 -1.816677 -1.382233 -1.158503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576419 0.8110130 0.6889821 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 341.0780198902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\TS_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005306 0.001126 0.003600 Ang= 0.75 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) = -0.540805696039E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103823 -0.000102723 0.000007919 2 6 -0.000106507 0.000031912 0.000043406 3 6 0.000023496 0.000012754 -0.000017229 4 6 -0.000014722 0.000018867 0.000014680 5 6 -0.000009530 -0.000028014 -0.000000779 6 6 0.000026033 0.000008531 -0.000027558 7 1 0.000000601 -0.000000410 0.000001141 8 1 0.000000431 -0.000000126 0.000000149 9 1 0.000001064 -0.000000131 -0.000000297 10 1 -0.000000500 -0.000000451 -0.000000340 11 6 0.000063281 -0.000006081 -0.000020995 12 1 -0.000012700 0.000008483 -0.000030712 13 1 -0.000017336 -0.000015648 -0.000033131 14 6 0.000150772 0.000004220 0.000051512 15 1 -0.000011022 0.000001990 -0.000028455 16 1 -0.000027743 0.000032903 -0.000013227 17 8 -0.000017143 0.000115104 0.000011304 18 16 0.000060070 -0.000065261 0.000026385 19 8 -0.000004721 -0.000015921 0.000016226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150772 RMS 0.000041522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207472 RMS 0.000045274 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04869 0.00602 0.00752 0.00864 0.01086 Eigenvalues --- 0.01507 0.01731 0.01968 0.02274 0.02311 Eigenvalues --- 0.02653 0.02744 0.02881 0.03055 0.03287 Eigenvalues --- 0.03498 0.06411 0.07447 0.08069 0.08631 Eigenvalues --- 0.09628 0.10315 0.10843 0.10940 0.11150 Eigenvalues --- 0.11297 0.13878 0.14802 0.14977 0.16478 Eigenvalues --- 0.19492 0.23554 0.25569 0.26252 0.26383 Eigenvalues --- 0.26820 0.27238 0.27456 0.28038 0.28142 Eigenvalues --- 0.30503 0.40407 0.41681 0.43750 0.46508 Eigenvalues --- 0.49226 0.59565 0.64092 0.67304 0.70755 Eigenvalues --- 0.86056 Eigenvectors required to have negative eigenvalues: R17 D19 D9 D12 D21 1 0.69733 0.30291 -0.29460 -0.25296 0.23553 R18 R19 A29 R5 D22 1 0.17275 -0.16333 0.13598 -0.13565 -0.11448 RFO step: Lambda0=2.681432701D-09 Lambda=-4.27827485D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052227 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75968 -0.00002 0.00000 -0.00006 -0.00006 2.75962 R2 2.75844 -0.00002 0.00000 -0.00010 -0.00010 2.75834 R3 2.58582 0.00014 0.00000 0.00018 0.00018 2.58600 R4 2.76012 -0.00002 0.00000 -0.00002 -0.00002 2.76010 R5 2.59704 0.00007 0.00000 -0.00002 -0.00002 2.59702 R6 2.55872 0.00001 0.00000 0.00002 0.00002 2.55874 R7 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05905 R8 2.73755 -0.00003 0.00000 -0.00002 -0.00002 2.73752 R9 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R10 2.55786 0.00001 0.00000 0.00004 0.00004 2.55790 R11 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R12 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R13 2.04797 0.00001 0.00000 -0.00003 -0.00003 2.04794 R14 2.04601 0.00002 0.00000 0.00001 0.00001 2.04602 R15 2.04944 0.00001 0.00000 0.00005 0.00005 2.04949 R16 2.04704 0.00002 0.00000 0.00006 0.00006 2.04710 R17 3.97454 0.00003 0.00000 -0.00069 -0.00069 3.97385 R18 4.08142 0.00001 0.00000 0.00011 0.00011 4.08153 R19 2.74346 0.00009 0.00000 0.00012 0.00012 2.74357 R20 2.69456 0.00002 0.00000 -0.00005 -0.00005 2.69451 A1 2.06082 -0.00001 0.00000 0.00005 0.00005 2.06087 A2 2.11258 0.00006 0.00000 -0.00015 -0.00015 2.11243 A3 2.10307 -0.00005 0.00000 0.00012 0.00012 2.10318 A4 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A5 2.12212 0.00002 0.00000 -0.00006 -0.00006 2.12207 A6 2.10217 -0.00002 0.00000 0.00008 0.00008 2.10225 A7 2.12235 0.00001 0.00000 -0.00003 -0.00003 2.12232 A8 2.04269 0.00000 0.00000 0.00002 0.00002 2.04272 A9 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A10 2.10861 -0.00001 0.00000 0.00001 0.00001 2.10862 A11 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A12 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A13 2.09827 -0.00001 0.00000 0.00000 0.00000 2.09827 A14 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A15 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A16 2.12379 0.00001 0.00000 -0.00003 -0.00003 2.12376 A17 2.04138 0.00000 0.00000 0.00004 0.00004 2.04141 A18 2.11797 -0.00001 0.00000 -0.00001 -0.00001 2.11796 A19 2.14313 -0.00001 0.00000 0.00005 0.00005 2.14318 A20 2.11784 -0.00001 0.00000 0.00001 0.00001 2.11785 A21 1.96301 0.00000 0.00000 -0.00002 -0.00002 1.96300 A22 2.16432 -0.00003 0.00000 -0.00019 -0.00019 2.16414 A23 2.13298 -0.00001 0.00000 -0.00004 -0.00004 2.13294 A24 1.70374 0.00021 0.00000 0.00057 0.00057 1.70432 A25 1.97851 0.00003 0.00000 0.00008 0.00008 1.97859 A26 1.74790 -0.00013 0.00000 0.00020 0.00020 1.74809 A27 2.11838 0.00011 0.00000 -0.00021 -0.00021 2.11817 A28 1.98729 0.00007 0.00000 -0.00035 -0.00035 1.98694 A29 2.27706 -0.00001 0.00000 0.00007 0.00007 2.27713 D1 0.02078 -0.00002 0.00000 -0.00034 -0.00034 0.02044 D2 -2.99586 -0.00005 0.00000 -0.00059 -0.00059 -2.99646 D3 3.03863 0.00000 0.00000 -0.00014 -0.00014 3.03848 D4 0.02198 -0.00003 0.00000 -0.00040 -0.00040 0.02159 D5 -0.03439 0.00003 0.00000 0.00024 0.00024 -0.03415 D6 3.11794 0.00002 0.00000 0.00022 0.00022 3.11816 D7 -3.05294 -0.00001 0.00000 0.00007 0.00007 -3.05287 D8 0.09939 -0.00002 0.00000 0.00004 0.00004 0.09944 D9 0.37564 0.00000 0.00000 0.00033 0.00033 0.37597 D10 -2.90480 -0.00010 0.00000 -0.00110 -0.00110 -2.90590 D11 -1.03525 -0.00012 0.00000 -0.00047 -0.00047 -1.03572 D12 -2.89268 0.00003 0.00000 0.00052 0.00052 -2.89216 D13 0.11006 -0.00007 0.00000 -0.00090 -0.00090 0.10916 D14 1.97961 -0.00009 0.00000 -0.00028 -0.00028 1.97934 D15 0.00282 0.00001 0.00000 0.00023 0.00023 0.00305 D16 -3.14024 0.00000 0.00000 0.00024 0.00024 -3.14001 D17 3.02096 0.00004 0.00000 0.00047 0.00047 3.02142 D18 -0.12210 0.00003 0.00000 0.00048 0.00048 -0.12163 D19 -0.47185 -0.00001 0.00000 0.00061 0.00061 -0.47124 D20 3.06006 0.00005 0.00000 0.00048 0.00048 3.06054 D21 2.79823 -0.00004 0.00000 0.00036 0.00036 2.79859 D22 0.04696 0.00001 0.00000 0.00023 0.00023 0.04719 D23 -0.01473 0.00001 0.00000 0.00000 0.00000 -0.01472 D24 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D25 3.12840 0.00002 0.00000 -0.00001 -0.00001 3.12839 D26 -0.00779 0.00001 0.00000 -0.00001 -0.00001 -0.00780 D27 0.00167 -0.00001 0.00000 -0.00012 -0.00012 0.00155 D28 -3.13254 -0.00001 0.00000 -0.00012 -0.00012 -3.13266 D29 3.13807 0.00000 0.00000 -0.00012 -0.00012 3.13795 D30 0.00386 0.00000 0.00000 -0.00012 -0.00012 0.00374 D31 0.02337 -0.00001 0.00000 -0.00001 -0.00001 0.02336 D32 -3.12943 0.00000 0.00000 0.00002 0.00002 -3.12942 D33 -3.12591 -0.00001 0.00000 -0.00001 -0.00001 -3.12591 D34 0.00447 0.00000 0.00000 0.00002 0.00002 0.00449 D35 0.69726 -0.00001 0.00000 0.00006 0.00006 0.69732 D36 2.87489 0.00000 0.00000 0.00025 0.00025 2.87514 D37 -1.78171 0.00001 0.00000 0.00015 0.00015 -1.78156 D38 -2.34476 -0.00001 0.00000 0.00023 0.00023 -2.34453 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002135 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-2.125723D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736633 0.361892 0.000244 2 6 0 -1.479287 -0.978370 -0.519393 3 6 0 -2.426669 -2.033094 -0.168209 4 6 0 -3.508665 -1.785516 0.607276 5 6 0 -3.756024 -0.459049 1.134385 6 6 0 -2.904196 0.555024 0.854689 7 1 0 -2.225456 -3.029981 -0.559306 8 1 0 -4.219587 -2.571829 0.861531 9 1 0 -4.634972 -0.315452 1.759026 10 1 0 -3.066478 1.557823 1.250881 11 6 0 -0.317081 -1.280367 -1.187774 12 1 0 0.254718 -0.540025 -1.734944 13 1 0 -0.097016 -2.291500 -1.506260 14 6 0 -0.835108 1.374895 -0.183444 15 1 0 -0.081065 1.381669 -0.962934 16 1 0 -0.894702 2.307323 0.364753 17 8 0 0.797999 0.476164 0.789853 18 16 0 1.081386 -0.939778 0.639424 19 8 0 0.825676 -2.033234 1.518104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460326 0.000000 3 C 2.498096 1.460584 0.000000 4 C 2.849551 2.457486 1.354026 0.000000 5 C 2.457266 2.861504 2.437530 1.448635 0.000000 6 C 1.459650 2.503950 2.823598 2.429963 1.353582 7 H 3.472297 2.183453 1.089600 2.134533 3.438156 8 H 3.938730 3.457645 2.136623 1.090113 2.180179 9 H 3.457235 3.948291 3.397224 2.180868 1.087817 10 H 2.182391 3.476395 3.913803 3.433318 2.134670 11 C 2.474577 1.374285 2.460990 3.696428 4.230049 12 H 2.791024 2.162519 3.445831 4.604378 4.932105 13 H 3.463869 2.146832 2.698970 4.045046 4.870238 14 C 1.368453 2.462861 3.761340 4.214420 3.692123 15 H 2.169923 2.778766 4.218299 4.923927 4.614360 16 H 2.150910 3.452424 4.633593 4.862401 4.053678 17 O 2.657235 3.002637 4.196754 4.867842 4.661808 18 S 3.169247 2.810942 3.762188 4.667427 4.886371 19 O 3.821774 3.252228 3.663523 4.435931 4.859761 6 7 8 9 10 6 C 0.000000 7 H 3.913097 0.000000 8 H 3.392272 2.491032 0.000000 9 H 2.138022 4.306867 2.463591 0.000000 10 H 1.090372 5.003203 4.305262 2.495504 0.000000 11 C 3.772728 2.664210 4.593156 5.315907 4.643441 12 H 4.228957 3.705843 5.557816 6.013928 4.934214 13 H 4.642956 2.443836 4.762417 5.929579 5.588991 14 C 2.455817 4.634357 5.303141 4.590144 2.658903 15 H 3.457914 4.921787 6.007178 5.570220 3.720847 16 H 2.710840 5.577777 5.925181 4.776250 2.462435 17 O 3.703603 4.822299 5.871250 5.575224 4.039396 18 S 4.262117 4.091590 5.550968 5.858331 4.880233 19 O 4.588153 3.823420 5.116235 5.729529 5.302449 11 12 13 14 15 11 C 0.000000 12 H 1.083723 0.000000 13 H 1.082706 1.801021 0.000000 14 C 2.885731 2.694771 3.966997 0.000000 15 H 2.681919 2.098013 3.713169 1.084542 0.000000 16 H 3.951646 3.719850 5.028535 1.083279 1.811517 17 O 2.870508 2.775320 3.705827 2.102870 2.159851 18 S 2.326019 2.545743 2.796381 3.115729 3.050894 19 O 3.032240 3.624637 3.172514 4.155576 4.317325 16 17 18 19 16 H 0.000000 17 O 2.529642 0.000000 18 S 3.811040 1.451836 0.000000 19 O 4.809403 2.613082 1.425873 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762670 0.998542 0.352393 2 6 0 0.489729 -0.335221 0.880722 3 6 0 1.427996 -1.401898 0.541368 4 6 0 2.515695 -1.170842 -0.231231 5 6 0 2.778543 0.149171 -0.766974 6 6 0 1.935722 1.173720 -0.498396 7 1 0 1.215165 -2.393820 0.938887 8 1 0 3.219790 -1.966057 -0.476647 9 1 0 3.661526 0.279390 -1.388850 10 1 0 2.109705 2.171904 -0.901221 11 6 0 -0.678265 -0.620681 1.546274 12 1 0 -1.244948 0.129338 2.085532 13 1 0 -0.909781 -1.627195 1.871209 14 6 0 -0.129449 2.021809 0.524761 15 1 0 -0.886688 2.041846 1.300918 16 1 0 -0.058207 2.949531 -0.029992 17 8 0 -1.767319 1.132257 -0.448966 18 16 0 -2.065490 -0.279642 -0.289390 19 8 0 -1.817003 -1.382040 -1.158922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574975 0.8107476 0.6888857 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 341.0622910523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\TS_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000139 -0.000082 -0.000102 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825014946E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000560 0.000002443 -0.000001619 2 6 0.000005346 -0.000001045 0.000000303 3 6 -0.000000497 -0.000000696 0.000000734 4 6 0.000000360 -0.000000253 -0.000000244 5 6 0.000000119 0.000000320 -0.000000036 6 6 -0.000000073 -0.000000112 0.000000107 7 1 -0.000000075 0.000000091 -0.000000169 8 1 -0.000000018 0.000000020 -0.000000044 9 1 0.000000025 0.000000008 0.000000025 10 1 0.000000003 -0.000000028 0.000000033 11 6 -0.000001427 0.000002398 0.000003061 12 1 0.000001194 -0.000001394 0.000002700 13 1 0.000002247 0.000001740 0.000003670 14 6 0.000003229 -0.000000398 0.000001510 15 1 -0.000000839 0.000000165 0.000000217 16 1 -0.000001294 -0.000000681 0.000000708 17 8 -0.000001756 -0.000002548 -0.000003417 18 16 -0.000006151 -0.000001163 -0.000005904 19 8 0.000000166 0.000001132 -0.000001635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006151 RMS 0.000001898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026263 RMS 0.000005830 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04996 0.00488 0.00742 0.00864 0.01082 Eigenvalues --- 0.01503 0.01682 0.01964 0.02264 0.02306 Eigenvalues --- 0.02557 0.02745 0.02855 0.03044 0.03264 Eigenvalues --- 0.03465 0.06380 0.07517 0.08075 0.08631 Eigenvalues --- 0.09651 0.10315 0.10843 0.10940 0.11150 Eigenvalues --- 0.11297 0.13878 0.14802 0.14978 0.16478 Eigenvalues --- 0.19503 0.23631 0.25685 0.26252 0.26386 Eigenvalues --- 0.26827 0.27238 0.27458 0.28039 0.28168 Eigenvalues --- 0.30514 0.40406 0.41704 0.43782 0.46501 Eigenvalues --- 0.49294 0.59770 0.64092 0.67308 0.70763 Eigenvalues --- 0.86535 Eigenvectors required to have negative eigenvalues: R17 D9 D19 D12 D21 1 0.71138 -0.30271 0.27604 -0.26507 0.21488 R18 R19 R5 A29 D22 1 0.16965 -0.16450 -0.13439 0.13322 -0.12125 RFO step: Lambda0=3.633421099D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75962 0.00000 0.00000 0.00002 0.00002 2.75963 R2 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R3 2.58600 -0.00001 0.00000 -0.00002 -0.00002 2.58598 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R6 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R7 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R8 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R9 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 3.97385 -0.00001 0.00000 0.00027 0.00027 3.97412 R18 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R19 2.74357 0.00000 0.00000 -0.00002 -0.00002 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A2 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A3 2.10318 0.00001 0.00000 -0.00001 -0.00001 2.10318 A4 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A5 2.12207 -0.00001 0.00000 0.00001 0.00001 2.12208 A6 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A7 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A8 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A9 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A10 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A13 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A14 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A15 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A16 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A17 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A18 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A19 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A20 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.16414 0.00000 0.00000 0.00002 0.00002 2.16416 A23 2.13294 0.00000 0.00000 -0.00001 -0.00001 2.13293 A24 1.70432 -0.00003 0.00000 -0.00004 -0.00004 1.70428 A25 1.97859 0.00000 0.00000 0.00000 0.00000 1.97859 A26 1.74809 0.00002 0.00000 0.00010 0.00010 1.74819 A27 2.11817 -0.00002 0.00000 0.00000 0.00000 2.11817 A28 1.98694 -0.00001 0.00000 0.00003 0.00003 1.98697 A29 2.27713 0.00000 0.00000 0.00001 0.00001 2.27715 D1 0.02044 0.00000 0.00000 -0.00003 -0.00003 0.02041 D2 -2.99646 0.00001 0.00000 -0.00004 -0.00004 -2.99650 D3 3.03848 0.00000 0.00000 -0.00004 -0.00004 3.03844 D4 0.02159 0.00000 0.00000 -0.00005 -0.00005 0.02153 D5 -0.03415 0.00000 0.00000 0.00002 0.00002 -0.03413 D6 3.11816 0.00000 0.00000 0.00002 0.00002 3.11818 D7 -3.05287 0.00000 0.00000 0.00003 0.00003 -3.05284 D8 0.09944 0.00000 0.00000 0.00003 0.00003 0.09947 D9 0.37597 0.00000 0.00000 -0.00006 -0.00006 0.37591 D10 -2.90590 0.00001 0.00000 0.00002 0.00002 -2.90588 D11 -1.03572 0.00002 0.00000 0.00010 0.00010 -1.03562 D12 -2.89216 0.00000 0.00000 -0.00008 -0.00008 -2.89223 D13 0.10916 0.00001 0.00000 0.00000 0.00000 0.10917 D14 1.97934 0.00001 0.00000 0.00009 0.00009 1.97943 D15 0.00305 0.00000 0.00000 0.00002 0.00002 0.00306 D16 -3.14001 0.00000 0.00000 0.00002 0.00002 -3.13999 D17 3.02142 -0.00001 0.00000 0.00003 0.00003 3.02145 D18 -0.12163 0.00000 0.00000 0.00003 0.00003 -0.12160 D19 -0.47124 0.00000 0.00000 0.00005 0.00005 -0.47119 D20 3.06054 -0.00001 0.00000 -0.00002 -0.00002 3.06052 D21 2.79859 0.00000 0.00000 0.00004 0.00004 2.79863 D22 0.04719 0.00000 0.00000 -0.00003 -0.00003 0.04716 D23 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D24 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D25 3.12839 0.00000 0.00000 0.00000 0.00000 3.12840 D26 -0.00780 0.00000 0.00000 0.00000 0.00000 -0.00780 D27 0.00155 0.00000 0.00000 -0.00001 -0.00001 0.00154 D28 -3.13266 0.00000 0.00000 -0.00001 -0.00001 -3.13267 D29 3.13795 0.00000 0.00000 -0.00001 -0.00001 3.13794 D30 0.00374 0.00000 0.00000 -0.00001 -0.00001 0.00373 D31 0.02336 0.00000 0.00000 0.00000 0.00000 0.02336 D32 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D33 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12592 D34 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D35 0.69732 0.00000 0.00000 -0.00004 -0.00004 0.69729 D36 2.87514 0.00000 0.00000 -0.00003 -0.00003 2.87510 D37 -1.78156 0.00000 0.00000 0.00000 0.00000 -1.78155 D38 -2.34453 0.00000 0.00000 0.00001 0.00001 -2.34452 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000275 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.355801D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4603 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4597 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3685 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.354 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4486 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0901 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0827 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0845 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! R17 R(14,17) 2.1029 -DE/DX = 0.0 ! ! R18 R(15,17) 2.1599 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0794 -DE/DX = 0.0 ! ! A2 A(2,1,14) 121.033 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.5036 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5738 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.5856 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.4501 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.6001 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.039 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.3608 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8151 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.522 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.6622 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.222 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.8901 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.8865 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.6827 -DE/DX = 0.0 ! ! A17 A(1,6,10) 116.9644 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.35 -DE/DX = 0.0 ! ! A19 A(2,11,12) 122.7952 -DE/DX = 0.0 ! ! A20 A(2,11,13) 121.3439 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.4715 -DE/DX = 0.0 ! ! A22 A(1,14,15) 123.9959 -DE/DX = 0.0 ! ! A23 A(1,14,16) 122.2084 -DE/DX = 0.0 ! ! A24 A(1,14,17) 97.6501 -DE/DX = 0.0 ! ! A25 A(15,14,16) 113.365 -DE/DX = 0.0 ! ! A26 A(16,14,17) 100.1583 -DE/DX = 0.0 ! ! A27 A(14,17,18) 121.3623 -DE/DX = 0.0 ! ! A28 A(15,17,18) 113.8433 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.4702 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1711 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -171.6843 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 174.0921 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 1.2368 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9567 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.6573 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -174.9168 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 5.6972 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 21.5415 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -166.4956 -DE/DX = 0.0 ! ! D11 D(2,1,14,17) -59.3423 -DE/DX = 0.0 ! ! D12 D(6,1,14,15) -165.7084 -DE/DX = 0.0 ! ! D13 D(6,1,14,16) 6.2545 -DE/DX = 0.0 ! ! D14 D(6,1,14,17) 113.4078 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.1745 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.9092 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 173.1149 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) -6.9688 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -27.0002 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 175.3562 -DE/DX = 0.0 ! ! D21 D(3,2,11,12) 160.3474 -DE/DX = 0.0 ! ! D22 D(3,2,11,13) 2.7038 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.8435 -DE/DX = 0.0 ! ! D24 D(2,3,4,8) 179.4659 -DE/DX = 0.0 ! ! D25 D(7,3,4,5) 179.2438 -DE/DX = 0.0 ! ! D26 D(7,3,4,8) -0.4468 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.089 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) -179.4882 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.7913 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) 0.2141 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3385 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.3023 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.1016 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.2575 -DE/DX = 0.0 ! ! D35 D(1,14,17,18) 39.9538 -DE/DX = 0.0 ! ! D36 D(16,14,17,18) 164.7332 -DE/DX = 0.0 ! ! D37 D(14,17,18,19) -102.0756 -DE/DX = 0.0 ! ! D38 D(15,17,18,19) -134.3314 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736633 0.361892 0.000244 2 6 0 -1.479287 -0.978370 -0.519393 3 6 0 -2.426669 -2.033094 -0.168209 4 6 0 -3.508665 -1.785516 0.607276 5 6 0 -3.756024 -0.459049 1.134385 6 6 0 -2.904196 0.555024 0.854689 7 1 0 -2.225456 -3.029981 -0.559306 8 1 0 -4.219587 -2.571829 0.861531 9 1 0 -4.634972 -0.315452 1.759026 10 1 0 -3.066478 1.557823 1.250881 11 6 0 -0.317081 -1.280367 -1.187774 12 1 0 0.254718 -0.540025 -1.734944 13 1 0 -0.097016 -2.291500 -1.506260 14 6 0 -0.835108 1.374895 -0.183444 15 1 0 -0.081065 1.381669 -0.962934 16 1 0 -0.894702 2.307323 0.364753 17 8 0 0.797999 0.476164 0.789853 18 16 0 1.081386 -0.939778 0.639424 19 8 0 0.825676 -2.033234 1.518104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460326 0.000000 3 C 2.498096 1.460584 0.000000 4 C 2.849551 2.457486 1.354026 0.000000 5 C 2.457266 2.861504 2.437530 1.448635 0.000000 6 C 1.459650 2.503950 2.823598 2.429963 1.353582 7 H 3.472297 2.183453 1.089600 2.134533 3.438156 8 H 3.938730 3.457645 2.136623 1.090113 2.180179 9 H 3.457235 3.948291 3.397224 2.180868 1.087817 10 H 2.182391 3.476395 3.913803 3.433318 2.134670 11 C 2.474577 1.374285 2.460990 3.696428 4.230049 12 H 2.791024 2.162519 3.445831 4.604378 4.932105 13 H 3.463869 2.146832 2.698970 4.045046 4.870238 14 C 1.368453 2.462861 3.761340 4.214420 3.692123 15 H 2.169923 2.778766 4.218299 4.923927 4.614360 16 H 2.150910 3.452424 4.633593 4.862401 4.053678 17 O 2.657235 3.002637 4.196754 4.867842 4.661808 18 S 3.169247 2.810942 3.762188 4.667427 4.886371 19 O 3.821774 3.252228 3.663523 4.435931 4.859761 6 7 8 9 10 6 C 0.000000 7 H 3.913097 0.000000 8 H 3.392272 2.491032 0.000000 9 H 2.138022 4.306867 2.463591 0.000000 10 H 1.090372 5.003203 4.305262 2.495504 0.000000 11 C 3.772728 2.664210 4.593156 5.315907 4.643441 12 H 4.228957 3.705843 5.557816 6.013928 4.934214 13 H 4.642956 2.443836 4.762417 5.929579 5.588991 14 C 2.455817 4.634357 5.303141 4.590144 2.658903 15 H 3.457914 4.921787 6.007178 5.570220 3.720847 16 H 2.710840 5.577777 5.925181 4.776250 2.462435 17 O 3.703603 4.822299 5.871250 5.575224 4.039396 18 S 4.262117 4.091590 5.550968 5.858331 4.880233 19 O 4.588153 3.823420 5.116235 5.729529 5.302449 11 12 13 14 15 11 C 0.000000 12 H 1.083723 0.000000 13 H 1.082706 1.801021 0.000000 14 C 2.885731 2.694771 3.966997 0.000000 15 H 2.681919 2.098013 3.713169 1.084542 0.000000 16 H 3.951646 3.719850 5.028535 1.083279 1.811517 17 O 2.870508 2.775320 3.705827 2.102870 2.159851 18 S 2.326019 2.545743 2.796381 3.115729 3.050894 19 O 3.032240 3.624637 3.172514 4.155576 4.317325 16 17 18 19 16 H 0.000000 17 O 2.529642 0.000000 18 S 3.811040 1.451836 0.000000 19 O 4.809403 2.613082 1.425873 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762670 0.998542 0.352393 2 6 0 0.489729 -0.335221 0.880722 3 6 0 1.427996 -1.401898 0.541368 4 6 0 2.515695 -1.170842 -0.231231 5 6 0 2.778543 0.149171 -0.766974 6 6 0 1.935722 1.173720 -0.498396 7 1 0 1.215165 -2.393820 0.938887 8 1 0 3.219790 -1.966057 -0.476647 9 1 0 3.661526 0.279390 -1.388850 10 1 0 2.109705 2.171904 -0.901221 11 6 0 -0.678265 -0.620681 1.546274 12 1 0 -1.244948 0.129338 2.085532 13 1 0 -0.909781 -1.627195 1.871209 14 6 0 -0.129449 2.021809 0.524761 15 1 0 -0.886688 2.041846 1.300918 16 1 0 -0.058207 2.949531 -0.029992 17 8 0 -1.767319 1.132257 -0.448966 18 16 0 -2.065490 -0.279642 -0.289390 19 8 0 -1.817003 -1.382040 -1.158922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574975 0.8107476 0.6888857 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.06816 0.38381 -0.10973 -0.27891 0.29206 2 1PX -0.02353 0.01061 -0.04871 0.16612 0.03749 3 1PY -0.01771 -0.05940 0.03624 -0.04585 0.19156 4 1PZ 0.00482 -0.00585 0.01388 -0.08310 -0.08855 5 2 C 1S 0.09722 0.38045 -0.12681 -0.27197 -0.30998 6 1PX -0.03424 0.03684 -0.04714 0.15042 0.04021 7 1PY 0.00677 0.03571 0.01150 -0.08261 0.18563 8 1PZ -0.00917 -0.04392 0.02570 -0.06012 -0.06058 9 3 C 1S 0.03678 0.30297 -0.16234 0.15002 -0.36708 10 1PX -0.01453 0.00723 -0.01903 0.15422 0.04002 11 1PY 0.01570 0.10459 -0.04557 -0.00650 -0.01963 12 1PZ 0.00064 -0.03300 0.02464 -0.09604 -0.01962 13 4 C 1S 0.01744 0.28017 -0.16938 0.37493 -0.15797 14 1PX -0.00948 -0.07614 0.03873 -0.01537 0.08769 15 1PY 0.00541 0.07246 -0.03901 0.06648 0.07890 16 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07869 17 5 C 1S 0.01504 0.27692 -0.16404 0.36625 0.17676 18 1PX -0.00850 -0.09259 0.04630 -0.03901 -0.04930 19 1PY -0.00031 -0.00295 0.00636 -0.04770 0.13498 20 1PZ 0.00494 0.06168 -0.03271 0.03947 -0.00471 21 6 C 1S 0.02353 0.30723 -0.15149 0.14487 0.38241 22 1PX -0.01036 -0.03227 -0.00479 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0.07435 0.01831 43 1PY 0.03717 0.03396 -0.03248 0.25311 0.15715 44 1PZ 0.00897 0.05785 -0.01114 -0.02184 -0.04155 45 18 S 1S -0.04023 0.03296 -0.00691 -0.41639 -0.31008 46 1PX -0.01673 0.03053 0.00519 0.01563 0.02092 47 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 48 1PZ -0.05379 0.07896 -0.02596 -0.08776 -0.00340 49 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 50 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 51 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 52 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 53 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 54 19 O 1S 0.06568 -0.01844 -0.00133 0.40036 0.31359 55 1PX -0.00669 0.00848 0.00029 0.03162 0.03585 56 1PY 0.00565 -0.00715 0.00760 -0.14192 -0.15209 57 1PZ -0.01140 0.02217 -0.01046 -0.13652 -0.11187 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S 0.09190 -0.02705 -0.21227 0.01084 0.06878 2 1PX -0.11646 -0.17188 0.10945 -0.11268 0.09372 3 1PY 0.15451 -0.16602 -0.14002 -0.01967 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0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621878 Mulliken charges: 1 1 C -0.141933 2 C 0.191564 3 C -0.243023 4 C -0.058294 5 C -0.209062 6 C -0.079270 7 H 0.161783 8 H 0.142546 9 H 0.153602 10 H 0.143516 11 C -0.529629 12 H 0.173322 13 H 0.173589 14 C -0.101474 15 H 0.151132 16 H 0.147419 17 O -0.645434 18 S 1.191523 19 O -0.621878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.141933 2 C 0.191564 3 C -0.081240 4 C 0.084252 5 C -0.055459 6 C 0.064246 11 C -0.182718 14 C 0.197077 17 O -0.645434 18 S 1.191523 19 O -0.621878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4332 Y= 1.3979 Z= 2.4956 Tot= 2.8930 N-N= 3.410622910523D+02 E-N=-6.107048247177D+02 KE=-3.438850765159D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166872 -0.910237 2 O -1.097430 -1.073328 3 O -1.081540 -0.901480 4 O -1.015895 -1.014809 5 O -0.989760 -1.004418 6 O -0.902930 -0.910537 7 O -0.846320 -0.860952 8 O -0.773029 -0.778208 9 O -0.746395 -0.663224 10 O -0.713356 -0.678541 11 O -0.633000 -0.623532 12 O -0.610602 -0.581179 13 O -0.591268 -0.608796 14 O -0.564093 -0.457029 15 O -0.542230 -0.411841 16 O -0.534580 -0.438537 17 O -0.527142 -0.524051 18 O -0.517156 -0.439413 19 O -0.510288 -0.510910 20 O -0.496218 -0.483942 21 O -0.478661 -0.444144 22 O -0.454122 -0.442665 23 O -0.439608 -0.332761 24 O -0.433485 -0.429635 25 O -0.424432 -0.287696 26 O -0.399855 -0.381538 27 O -0.378273 -0.372099 28 O -0.341875 -0.293099 29 O -0.310618 -0.335654 30 V -0.035463 -0.293183 31 V -0.008143 -0.172452 32 V 0.022671 -0.138749 33 V 0.031841 -0.272285 34 V 0.045121 -0.197343 35 V 0.093212 -0.224246 36 V 0.104188 -0.046703 37 V 0.140927 -0.216700 38 V 0.143114 -0.210922 39 V 0.158663 -0.229717 40 V 0.169287 -0.198196 41 V 0.181691 -0.213882 42 V 0.187314 -0.207647 43 V 0.193706 -0.211954 44 V 0.206816 -0.223415 45 V 0.208169 -0.236797 46 V 0.212830 -0.253345 47 V 0.214351 -0.248301 48 V 0.214707 -0.242274 49 V 0.223196 -0.221077 50 V 0.224980 -0.220824 51 V 0.226761 -0.233532 52 V 0.233134 -0.242239 53 V 0.284562 -0.064571 54 V 0.294001 -0.120917 55 V 0.300041 -0.096025 56 V 0.305191 -0.103162 57 V 0.335969 -0.038826 Total kinetic energy from orbitals=-3.438850765159D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C8H8O2S1|JH6215|15-Dec-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|C,-1.7366331248,0.36189 21169,0.0002444308|C,-1.479287033,-0.9783700776,-0.519392881|C,-2.4266 687906,-2.0330936524,-0.1682088297|C,-3.5086646575,-1.7855155193,0.607 275509|C,-3.7560238204,-0.4590491487,1.1343848069|C,-2.9041962,0.55502 36108,0.8546891599|H,-2.2254557361,-3.0299810803,-0.5593057121|H,-4.21 9587407,-2.5718289584,0.8615308084|H,-4.6349719309,-0.3154515938,1.759 0258243|H,-3.0664784455,1.5578229139,1.2508814141|C,-0.3170808739,-1.2 803670852,-1.1877736883|H,0.2547183333,-0.5400250837,-1.7349444745|H,- 0.0970161701,-2.2914996436,-1.5062603544|C,-0.8351081165,1.3748946342, -0.1834444343|H,-0.0810646629,1.3816688279,-0.9629340138|H,-0.89470214 28,2.3073226912,0.3647530733|O,0.7979990447,0.4761644133,0.7898532066| S,1.0813862385,-0.9397775878,0.6394238366|O,0.8256762154,-2.0332339275 ,1.5181043183||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=6 .816e-009|RMSF=1.898e-006|Dipole=-0.1691785,0.5444326,-0.9851267|PG=C0 1 [X(C8H8O2S1)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 16:13:05 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\TS_exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7366331248,0.3618921169,0.0002444308 C,0,-1.479287033,-0.9783700776,-0.519392881 C,0,-2.4266687906,-2.0330936524,-0.1682088297 C,0,-3.5086646575,-1.7855155193,0.607275509 C,0,-3.7560238204,-0.4590491487,1.1343848069 C,0,-2.9041962,0.5550236108,0.8546891599 H,0,-2.2254557361,-3.0299810803,-0.5593057121 H,0,-4.219587407,-2.5718289584,0.8615308084 H,0,-4.6349719309,-0.3154515938,1.7590258243 H,0,-3.0664784455,1.5578229139,1.2508814141 C,0,-0.3170808739,-1.2803670852,-1.1877736883 H,0,0.2547183333,-0.5400250837,-1.7349444745 H,0,-0.0970161701,-2.2914996436,-1.5062603544 C,0,-0.8351081165,1.3748946342,-0.1834444343 H,0,-0.0810646629,1.3816688279,-0.9629340138 H,0,-0.8947021428,2.3073226912,0.3647530733 O,0,0.7979990447,0.4761644133,0.7898532066 S,0,1.0813862385,-0.9397775878,0.6394238366 O,0,0.8256762154,-2.0332339275,1.5181043183 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4603 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4597 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3685 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.354 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4486 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(14,17) 2.1029 calculate D2E/DX2 analytically ! ! R18 R(15,17) 2.1599 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0794 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 121.033 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.5036 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.5738 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 121.5856 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.4501 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.6001 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.039 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.3608 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.8151 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 121.522 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.6622 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.222 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.8901 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.8865 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6827 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 116.9644 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.35 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 122.7952 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 121.3439 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.4715 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 123.9959 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 122.2084 calculate D2E/DX2 analytically ! ! A24 A(1,14,17) 97.6501 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 113.365 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 100.1583 calculate D2E/DX2 analytically ! ! A27 A(14,17,18) 121.3623 calculate D2E/DX2 analytically ! ! A28 A(15,17,18) 113.8433 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.4702 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1711 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -171.6843 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 174.0921 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 1.2368 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.9567 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.6573 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -174.9168 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 5.6972 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 21.5415 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -166.4956 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,17) -59.3423 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,15) -165.7084 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,16) 6.2545 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,17) 113.4078 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.1745 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.9092 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) 173.1149 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,7) -6.9688 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) -27.0002 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) 175.3562 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,12) 160.3474 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,13) 2.7038 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.8435 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,8) 179.4659 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,5) 179.2438 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,8) -0.4468 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.089 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) -179.4882 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.7913 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) 0.2141 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3385 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.3023 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.1016 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.2575 calculate D2E/DX2 analytically ! ! D35 D(1,14,17,18) 39.9538 calculate D2E/DX2 analytically ! ! D36 D(16,14,17,18) 164.7332 calculate D2E/DX2 analytically ! ! D37 D(14,17,18,19) -102.0756 calculate D2E/DX2 analytically ! ! D38 D(15,17,18,19) -134.3314 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736633 0.361892 0.000244 2 6 0 -1.479287 -0.978370 -0.519393 3 6 0 -2.426669 -2.033094 -0.168209 4 6 0 -3.508665 -1.785516 0.607276 5 6 0 -3.756024 -0.459049 1.134385 6 6 0 -2.904196 0.555024 0.854689 7 1 0 -2.225456 -3.029981 -0.559306 8 1 0 -4.219587 -2.571829 0.861531 9 1 0 -4.634972 -0.315452 1.759026 10 1 0 -3.066478 1.557823 1.250881 11 6 0 -0.317081 -1.280367 -1.187774 12 1 0 0.254718 -0.540025 -1.734944 13 1 0 -0.097016 -2.291500 -1.506260 14 6 0 -0.835108 1.374895 -0.183444 15 1 0 -0.081065 1.381669 -0.962934 16 1 0 -0.894702 2.307323 0.364753 17 8 0 0.797999 0.476164 0.789853 18 16 0 1.081386 -0.939778 0.639424 19 8 0 0.825676 -2.033234 1.518104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460326 0.000000 3 C 2.498096 1.460584 0.000000 4 C 2.849551 2.457486 1.354026 0.000000 5 C 2.457266 2.861504 2.437530 1.448635 0.000000 6 C 1.459650 2.503950 2.823598 2.429963 1.353582 7 H 3.472297 2.183453 1.089600 2.134533 3.438156 8 H 3.938730 3.457645 2.136623 1.090113 2.180179 9 H 3.457235 3.948291 3.397224 2.180868 1.087817 10 H 2.182391 3.476395 3.913803 3.433318 2.134670 11 C 2.474577 1.374285 2.460990 3.696428 4.230049 12 H 2.791024 2.162519 3.445831 4.604378 4.932105 13 H 3.463869 2.146832 2.698970 4.045046 4.870238 14 C 1.368453 2.462861 3.761340 4.214420 3.692123 15 H 2.169923 2.778766 4.218299 4.923927 4.614360 16 H 2.150910 3.452424 4.633593 4.862401 4.053678 17 O 2.657235 3.002637 4.196754 4.867842 4.661808 18 S 3.169247 2.810942 3.762188 4.667427 4.886371 19 O 3.821774 3.252228 3.663523 4.435931 4.859761 6 7 8 9 10 6 C 0.000000 7 H 3.913097 0.000000 8 H 3.392272 2.491032 0.000000 9 H 2.138022 4.306867 2.463591 0.000000 10 H 1.090372 5.003203 4.305262 2.495504 0.000000 11 C 3.772728 2.664210 4.593156 5.315907 4.643441 12 H 4.228957 3.705843 5.557816 6.013928 4.934214 13 H 4.642956 2.443836 4.762417 5.929579 5.588991 14 C 2.455817 4.634357 5.303141 4.590144 2.658903 15 H 3.457914 4.921787 6.007178 5.570220 3.720847 16 H 2.710840 5.577777 5.925181 4.776250 2.462435 17 O 3.703603 4.822299 5.871250 5.575224 4.039396 18 S 4.262117 4.091590 5.550968 5.858331 4.880233 19 O 4.588153 3.823420 5.116235 5.729529 5.302449 11 12 13 14 15 11 C 0.000000 12 H 1.083723 0.000000 13 H 1.082706 1.801021 0.000000 14 C 2.885731 2.694771 3.966997 0.000000 15 H 2.681919 2.098013 3.713169 1.084542 0.000000 16 H 3.951646 3.719850 5.028535 1.083279 1.811517 17 O 2.870508 2.775320 3.705827 2.102870 2.159851 18 S 2.326019 2.545743 2.796381 3.115729 3.050894 19 O 3.032240 3.624637 3.172514 4.155576 4.317325 16 17 18 19 16 H 0.000000 17 O 2.529642 0.000000 18 S 3.811040 1.451836 0.000000 19 O 4.809403 2.613082 1.425873 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762670 0.998542 0.352393 2 6 0 0.489729 -0.335221 0.880722 3 6 0 1.427996 -1.401898 0.541368 4 6 0 2.515695 -1.170842 -0.231231 5 6 0 2.778543 0.149171 -0.766974 6 6 0 1.935722 1.173720 -0.498396 7 1 0 1.215165 -2.393820 0.938887 8 1 0 3.219790 -1.966057 -0.476647 9 1 0 3.661526 0.279390 -1.388850 10 1 0 2.109705 2.171904 -0.901221 11 6 0 -0.678265 -0.620681 1.546274 12 1 0 -1.244948 0.129338 2.085532 13 1 0 -0.909781 -1.627195 1.871209 14 6 0 -0.129449 2.021809 0.524761 15 1 0 -0.886688 2.041846 1.300918 16 1 0 -0.058207 2.949531 -0.029992 17 8 0 -1.767319 1.132257 -0.448966 18 16 0 -2.065490 -0.279642 -0.289390 19 8 0 -1.817003 -1.382040 -1.158922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574975 0.8107476 0.6888857 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.441237705803 1.886971047703 0.665926418760 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.925454030620 -0.633476561117 1.664322654340 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.698521470740 -2.649203190011 1.023038120731 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 4.753974476283 -2.212571346385 -0.436963832277 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.250685870210 0.281892034524 -1.449369999495 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.657983841614 2.218009614135 -0.941831709791 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.296328361237 -4.523664327382 1.774240068491 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 6.084521415435 -3.715310113605 -0.900731815209 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 6.919281989381 0.527970777896 -2.624546210450 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.986765323423 4.104304255227 -1.703061605349 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.281735231407 -1.172917736982 2.922034820338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -2.352610005516 0.244412725596 3.941084302143 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -1.719237691592 -3.074952321760 3.536071780554 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -0.244623605360 3.820665503497 0.991654160942 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.675597623353 3.858529699566 2.458377845136 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -0.109994453984 5.573805640521 -0.056676877833 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 -3.339748727023 2.139655840902 -0.848422432625 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S18 Shell 18 SPD 6 bf 45 - 53 -3.903209860631 -0.528446539506 -0.546867339346 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -3.433637634972 -2.611676827920 -2.190045549780 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0622910523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\TS_exo.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) = -0.540825014889E-02 A.U. after 2 cycles NFock= 1 Conv=0.23D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.06816 0.38381 -0.10973 -0.27891 0.29206 2 1PX -0.02353 0.01061 -0.04871 0.16612 0.03749 3 1PY -0.01771 -0.05940 0.03624 -0.04585 0.19156 4 1PZ 0.00482 -0.00585 0.01388 -0.08310 -0.08855 5 2 C 1S 0.09722 0.38045 -0.12681 -0.27197 -0.30998 6 1PX -0.03424 0.03684 -0.04714 0.15042 0.04021 7 1PY 0.00677 0.03571 0.01150 -0.08261 0.18563 8 1PZ -0.00917 -0.04392 0.02570 -0.06012 -0.06058 9 3 C 1S 0.03678 0.30297 -0.16234 0.15002 -0.36708 10 1PX -0.01453 0.00723 -0.01903 0.15422 0.04002 11 1PY 0.01570 0.10459 -0.04557 -0.00650 -0.01963 12 1PZ 0.00064 -0.03300 0.02464 -0.09604 -0.01962 13 4 C 1S 0.01744 0.28017 -0.16938 0.37493 -0.15797 14 1PX -0.00948 -0.07614 0.03873 -0.01537 0.08769 15 1PY 0.00541 0.07246 -0.03901 0.06648 0.07890 16 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07869 17 5 C 1S 0.01504 0.27692 -0.16404 0.36625 0.17676 18 1PX -0.00850 -0.09259 0.04630 -0.03901 -0.04930 19 1PY -0.00031 -0.00295 0.00636 -0.04770 0.13498 20 1PZ 0.00494 0.06168 -0.03271 0.03947 -0.00471 21 6 C 1S 0.02353 0.30723 -0.15149 0.14487 0.38241 22 1PX -0.01036 -0.03227 -0.00479 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0.07435 0.01831 43 1PY 0.03717 0.03396 -0.03248 0.25311 0.15715 44 1PZ 0.00897 0.05785 -0.01114 -0.02184 -0.04155 45 18 S 1S -0.04023 0.03296 -0.00691 -0.41639 -0.31008 46 1PX -0.01673 0.03053 0.00519 0.01563 0.02092 47 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 48 1PZ -0.05379 0.07896 -0.02596 -0.08776 -0.00340 49 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 50 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 51 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 52 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 53 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 54 19 O 1S 0.06568 -0.01844 -0.00133 0.40036 0.31359 55 1PX -0.00669 0.00848 0.00029 0.03162 0.03585 56 1PY 0.00565 -0.00715 0.00760 -0.14192 -0.15209 57 1PZ -0.01140 0.02217 -0.01046 -0.13652 -0.11187 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S 0.09190 -0.02705 -0.21227 0.01084 0.06878 2 1PX -0.11646 -0.17188 0.10945 -0.11268 0.09372 3 1PY 0.15451 -0.16602 -0.14002 -0.01967 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0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621878 Mulliken charges: 1 1 C -0.141933 2 C 0.191564 3 C -0.243022 4 C -0.058294 5 C -0.209061 6 C -0.079271 7 H 0.161783 8 H 0.142546 9 H 0.153602 10 H 0.143516 11 C -0.529629 12 H 0.173322 13 H 0.173589 14 C -0.101474 15 H 0.151132 16 H 0.147419 17 O -0.645434 18 S 1.191523 19 O -0.621878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.141933 2 C 0.191564 3 C -0.081240 4 C 0.084252 5 C -0.055459 6 C 0.064246 11 C -0.182718 14 C 0.197077 17 O -0.645434 18 S 1.191523 19 O -0.621878 APT charges: 1 1 C -0.389352 2 C 0.421798 3 C -0.377297 4 C 0.092207 5 C -0.388867 6 C 0.002307 7 H 0.181021 8 H 0.172862 9 H 0.194630 10 H 0.161263 11 C -0.820294 12 H 0.186400 13 H 0.226163 14 C 0.035470 15 H 0.133638 16 H 0.187665 17 O -0.518921 18 S 1.084145 19 O -0.584849 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.389352 2 C 0.421798 3 C -0.196276 4 C 0.265069 5 C -0.194237 6 C 0.163570 11 C -0.407731 14 C 0.356773 17 O -0.518921 18 S 1.084145 19 O -0.584849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4332 Y= 1.3979 Z= 2.4956 Tot= 2.8930 N-N= 3.410622910523D+02 E-N=-6.107048247014D+02 KE=-3.438850765477D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166872 -0.910237 2 O -1.097430 -1.073328 3 O -1.081540 -0.901480 4 O -1.015895 -1.014809 5 O -0.989760 -1.004418 6 O -0.902930 -0.910537 7 O -0.846320 -0.860952 8 O -0.773029 -0.778208 9 O -0.746395 -0.663224 10 O -0.713356 -0.678541 11 O -0.633000 -0.623532 12 O -0.610603 -0.581179 13 O -0.591268 -0.608796 14 O -0.564093 -0.457029 15 O -0.542230 -0.411841 16 O -0.534580 -0.438537 17 O -0.527142 -0.524051 18 O -0.517156 -0.439413 19 O -0.510288 -0.510910 20 O -0.496218 -0.483942 21 O -0.478661 -0.444144 22 O -0.454122 -0.442665 23 O -0.439608 -0.332761 24 O -0.433485 -0.429635 25 O -0.424432 -0.287696 26 O -0.399855 -0.381538 27 O -0.378273 -0.372099 28 O -0.341875 -0.293099 29 O -0.310618 -0.335654 30 V -0.035463 -0.293183 31 V -0.008143 -0.172452 32 V 0.022671 -0.138749 33 V 0.031841 -0.272285 34 V 0.045121 -0.197343 35 V 0.093212 -0.224246 36 V 0.104188 -0.046703 37 V 0.140927 -0.216700 38 V 0.143114 -0.210922 39 V 0.158663 -0.229717 40 V 0.169287 -0.198196 41 V 0.181691 -0.213882 42 V 0.187314 -0.207647 43 V 0.193706 -0.211954 44 V 0.206816 -0.223415 45 V 0.208169 -0.236797 46 V 0.212830 -0.253345 47 V 0.214351 -0.248301 48 V 0.214707 -0.242274 49 V 0.223196 -0.221077 50 V 0.224980 -0.220824 51 V 0.226761 -0.233532 52 V 0.233134 -0.242239 53 V 0.284562 -0.064571 54 V 0.294001 -0.120917 55 V 0.300041 -0.096025 56 V 0.305191 -0.103162 57 V 0.335969 -0.038826 Total kinetic energy from orbitals=-3.438850765477D+01 Exact polarizability: 132.261 -0.516 127.159 -18.903 -2.748 60.000 Approx polarizability: 99.475 -5.276 124.266 -19.027 1.583 50.915 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 --- -333.6777 -1.1216 -0.3948 -0.0130 0.9780 1.0990 Low frequencies --- 2.1124 63.4838 84.1292 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2501559 16.0775562 44.7100407 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 -- -333.6777 63.4838 84.1292 Red. masses -- 7.0665 7.4402 5.2910 Frc consts -- 0.4636 0.0177 0.0221 IR Inten -- 32.7164 1.6162 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 2 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 3 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 4 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 5 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 6 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 7 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 10 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 11 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 12 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 13 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 14 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 15 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 16 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 17 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 18 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 19 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.1552 176.7751 224.0004 Red. masses -- 6.5575 8.9274 4.8678 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6439 1.3611 19.2503 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 2 6 -0.03 0.02 -0.13 0.03 0.15 0.10 0.07 -0.05 0.12 3 6 -0.10 -0.03 -0.15 -0.06 0.08 0.07 0.03 -0.06 -0.03 4 6 0.02 -0.04 0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 5 6 0.19 -0.02 0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 6 6 0.16 -0.01 0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 7 1 -0.25 -0.06 -0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 8 1 -0.01 -0.08 0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.32 -0.01 0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 10 1 0.25 0.00 0.11 0.24 0.07 0.18 0.00 0.03 0.16 11 6 -0.02 0.08 -0.06 0.01 0.16 0.08 0.20 -0.03 0.31 12 1 0.08 0.12 -0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 13 1 -0.02 0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 14 6 0.04 0.03 -0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 15 1 0.02 0.08 -0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 16 1 0.06 0.00 -0.23 0.01 0.03 -0.21 -0.27 -0.22 -0.34 17 8 -0.28 -0.01 0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 18 16 -0.08 -0.07 0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 19 8 0.21 0.10 -0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.7023 295.2016 304.7205 Red. masses -- 3.9086 14.1848 9.0975 Frc consts -- 0.1356 0.7283 0.4977 IR Inten -- 0.1974 60.1921 71.0725 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 2 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 3 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 4 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 5 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 6 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 7 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 8 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 9 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 10 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 11 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 12 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 13 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 14 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 15 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 16 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 17 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 18 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 19 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.8007 420.3224 434.7387 Red. masses -- 2.7517 2.6374 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2712 2.7082 9.3364 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 2 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 3 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 4 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 5 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 6 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 7 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 10 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 11 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 12 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 13 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 14 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 15 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 16 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 17 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 18 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 19 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0550 490.1049 558.0285 Red. masses -- 2.8207 4.8933 6.7869 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1196 0.6701 1.6888 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.19 0.15 -0.10 -0.08 -0.15 0.04 0.07 2 6 0.12 0.03 0.21 -0.16 0.04 0.11 -0.14 0.07 0.05 3 6 -0.02 -0.01 -0.06 -0.13 0.16 0.02 0.11 0.30 -0.15 4 6 0.00 0.01 -0.03 -0.11 0.18 0.05 0.24 -0.08 -0.14 5 6 0.07 0.04 0.07 0.16 0.05 -0.14 0.22 -0.12 -0.12 6 6 -0.09 -0.05 -0.12 0.17 0.04 -0.10 -0.02 -0.34 0.11 7 1 -0.19 -0.09 -0.37 -0.05 0.11 -0.03 0.13 0.30 -0.09 8 1 -0.13 -0.04 -0.23 -0.16 0.07 0.18 0.10 -0.23 0.00 9 1 0.09 0.07 0.10 0.16 -0.12 -0.15 0.17 0.14 -0.13 10 1 -0.36 -0.14 -0.46 0.10 0.08 -0.02 -0.01 -0.31 0.13 11 6 -0.06 0.03 -0.07 -0.13 -0.12 0.13 -0.14 0.03 0.10 12 1 -0.04 0.01 -0.02 -0.27 -0.30 0.23 -0.14 0.03 0.10 13 1 -0.17 0.00 -0.23 0.02 -0.21 -0.01 -0.11 0.03 0.13 14 6 0.03 -0.02 -0.02 0.07 -0.21 0.00 -0.12 0.10 0.07 15 1 0.08 0.11 0.02 0.14 -0.40 0.09 -0.13 0.12 0.07 16 1 -0.07 -0.16 -0.26 -0.12 -0.15 0.09 -0.07 0.11 0.10 17 8 -0.06 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 -0.01 18 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 19 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 702.9201 711.0956 747.7869 Red. masses -- 1.1931 2.2589 1.1285 Frc consts -- 0.3473 0.6730 0.3718 IR Inten -- 23.6214 0.2187 5.8705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 2 6 0.02 0.01 0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 3 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 4 6 0.01 0.00 0.01 0.04 0.01 0.05 0.00 0.00 0.01 5 6 -0.03 -0.01 -0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 6 6 -0.01 0.00 0.01 0.02 0.01 0.03 0.01 0.01 0.01 7 1 0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 8 1 0.10 0.04 0.13 -0.04 -0.02 -0.08 -0.06 -0.03 -0.09 9 1 0.05 0.04 0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 10 1 0.17 0.08 0.27 0.13 0.06 0.21 -0.06 -0.03 -0.11 11 6 0.00 0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 12 1 0.03 -0.01 0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 13 1 -0.06 -0.02 -0.11 0.10 0.02 0.10 0.35 0.08 0.59 14 6 0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 0.46 0.23 0.45 -0.09 -0.10 -0.08 0.12 0.07 0.12 16 1 -0.36 -0.21 -0.41 0.17 0.17 0.29 -0.15 -0.09 -0.18 17 8 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 18 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.5958 821.9266 853.9962 Red. masses -- 1.2638 5.8127 2.9231 Frc consts -- 0.4917 2.3136 1.2560 IR Inten -- 41.5005 3.1834 32.6867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 2 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 3 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 4 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 5 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 6 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 7 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 10 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 11 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 12 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 13 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 14 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 15 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 16 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 17 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 18 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 19 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.0683 898.2547 948.7424 Red. masses -- 2.8789 1.9739 1.5131 Frc consts -- 1.3559 0.9384 0.8024 IR Inten -- 59.5159 43.8322 4.0255 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 2 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 3 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 4 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 5 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 6 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 7 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 8 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 9 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 10 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 11 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 12 1 0.20 0.02 0.25 -0.10 -0.07 0.04 -0.34 -0.27 0.13 13 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 14 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 15 1 -0.01 0.10 0.04 0.10 0.00 0.11 -0.22 0.48 -0.12 16 1 0.08 0.15 0.16 0.01 0.14 0.15 0.32 -0.21 -0.22 17 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 18 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 19 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9995 962.0448 985.2733 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9128 2.9364 2.9914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 2 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 3 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 4 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 5 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 6 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 7 1 0.06 0.16 0.22 0.22 0.03 0.27 -0.21 -0.10 -0.34 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 10 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 11 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 12 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 13 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 14 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 15 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 16 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 17 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4533 1054.7971 1106.1998 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2809 6.1874 5.2005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.04 0.02 0.02 -0.02 2 6 0.03 0.01 0.04 0.00 0.00 -0.01 0.01 -0.04 0.00 3 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.11 0.09 6 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.06 0.01 7 1 0.07 0.00 0.07 0.00 0.00 0.01 0.50 -0.15 -0.30 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.01 -0.01 0.01 0.01 -0.04 -0.01 -0.03 -0.32 0.11 10 1 0.02 0.01 0.00 0.04 0.02 0.02 0.46 -0.25 -0.25 11 6 -0.09 -0.01 -0.08 0.01 -0.01 0.02 0.00 0.02 0.00 12 1 0.46 -0.05 0.56 -0.05 0.01 -0.08 -0.05 -0.03 0.00 13 1 0.39 0.06 0.52 -0.08 0.00 -0.05 0.05 -0.02 -0.04 14 6 0.00 0.02 0.00 -0.09 -0.03 -0.08 -0.01 -0.01 0.01 15 1 0.02 0.01 0.03 0.50 0.29 0.47 -0.02 0.05 0.00 16 1 0.01 0.03 0.03 0.43 0.23 0.41 0.05 -0.02 -0.02 17 8 -0.02 -0.07 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 18 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 19 8 -0.01 0.04 0.03 -0.01 0.04 0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2178 1185.7432 1194.5109 Red. masses -- 1.3588 13.4971 1.0618 Frc consts -- 1.0907 11.1808 0.8926 IR Inten -- 6.2873 185.3878 2.8605 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.06 0.00 -0.05 0.00 0.02 0.03 -0.02 2 6 -0.02 0.08 0.00 0.01 -0.01 -0.01 0.01 -0.04 0.00 3 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.02 0.00 0.01 4 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.07 0.03 0.00 0.03 -0.01 -0.01 0.01 0.00 7 1 -0.28 0.06 0.16 0.05 -0.03 -0.07 0.24 -0.12 -0.12 8 1 0.31 0.38 -0.31 -0.06 -0.08 0.05 -0.34 -0.41 0.34 9 1 -0.13 0.54 -0.06 0.07 -0.31 0.04 -0.14 0.62 -0.08 10 1 0.27 -0.17 -0.14 -0.22 0.11 0.12 0.25 -0.09 -0.15 11 6 -0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 12 1 0.05 0.04 -0.02 0.01 -0.01 0.04 -0.03 -0.03 0.02 13 1 -0.18 0.03 0.09 -0.01 -0.03 -0.13 0.02 -0.01 -0.01 14 6 0.00 -0.04 0.02 0.04 0.07 0.04 -0.01 0.00 0.01 15 1 -0.02 0.05 -0.02 -0.21 -0.15 -0.18 -0.01 0.04 0.00 16 1 0.16 -0.09 -0.07 -0.16 -0.01 -0.11 0.03 -0.01 -0.01 17 8 0.00 0.01 0.00 0.06 0.34 -0.05 0.00 0.00 0.00 18 16 0.00 -0.01 -0.01 0.01 -0.40 -0.16 0.00 -0.01 0.00 19 8 0.00 0.02 0.01 -0.10 0.45 0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7800 1307.3521 1322.7595 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4717 20.4058 25.6552 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 0.04 -0.03 -0.02 2 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 0.03 -0.06 -0.01 3 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 -0.01 0.04 0.00 4 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.02 0.00 5 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.05 0.02 6 6 0.00 -0.03 0.01 0.04 0.02 -0.03 0.03 -0.01 -0.02 7 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 -0.08 0.06 0.04 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 0.05 0.10 -0.06 9 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 -0.07 0.20 -0.01 10 1 -0.54 0.19 0.31 0.08 0.00 -0.05 -0.20 0.07 0.11 11 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 12 1 0.09 0.11 -0.05 0.30 0.44 -0.26 -0.13 -0.20 0.10 13 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 -0.14 0.08 0.10 14 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 0.02 -0.02 0.00 15 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 -0.12 0.58 -0.16 16 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 -0.47 0.22 0.32 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2676 1382.5848 1446.7416 Red. masses -- 1.8926 1.9372 6.5341 Frc consts -- 2.0602 2.1818 8.0579 IR Inten -- 5.7090 10.9854 22.7701 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 2 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 3 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 4 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 5 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 6 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 7 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 10 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 11 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 12 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 13 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 14 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 15 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 16 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.2056 1650.0955 1661.8285 Red. masses -- 8.4136 9.6650 9.8386 Frc consts -- 12.3001 15.5049 16.0087 IR Inten -- 116.1904 76.1902 9.7648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.17 -0.03 2 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 0.08 0.02 -0.04 3 6 0.16 0.00 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 4 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 -0.31 -0.18 0.25 5 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 6 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 7 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 -0.18 0.03 0.11 9 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 10 1 -0.19 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 11 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 -0.08 -0.01 0.05 12 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 13 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 14 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 15 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 16 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 17 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5401 2708.0564 2717.0893 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0521 4.7360 4.7625 IR Inten -- 37.1780 39.7840 50.7761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 11 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 12 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 13 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 14 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 15 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 16 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2754 2747.3630 2756.1467 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8457 53.2103 80.5808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 4 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 5 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 6 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 7 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 10 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 13 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 16 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7748 2765.5193 2775.8966 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2749 203.1975 125.3781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 4 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 5 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 6 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 7 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 9 1 -0.22 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 10 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 11 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 12 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 13 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 14 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 15 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 16 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.834952226.020952619.79767 X 0.99948 -0.01443 -0.02897 Y 0.01347 0.99935 -0.03329 Z 0.02943 0.03289 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65750 0.81075 0.68889 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.9 (Joules/Mol) 82.82956 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.04 165.68 254.34 322.29 (Kelvin) 349.19 424.73 438.42 501.85 604.75 625.49 644.65 705.15 802.88 1011.34 1023.11 1075.90 1169.14 1182.57 1228.71 1286.36 1292.39 1365.03 1379.78 1384.17 1417.59 1492.66 1517.62 1591.57 1679.36 1706.02 1718.63 1831.24 1880.99 1903.15 1955.68 1989.23 2081.54 2266.37 2374.12 2391.00 2497.05 3896.28 3909.28 3948.40 3952.84 3965.48 3973.57 3978.96 3993.89 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.778 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.805 1.927 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721078D-44 -44.142017 -101.640751 Total V=0 0.373594D+17 16.572400 38.159362 Vib (Bot) 0.933775D-58 -58.029758 -133.618455 Vib (Bot) 1 0.325149D+01 0.512082 1.179112 Vib (Bot) 2 0.244634D+01 0.388517 0.894592 Vib (Bot) 3 0.177658D+01 0.249585 0.574690 Vib (Bot) 4 0.113745D+01 0.055931 0.128787 Vib (Bot) 5 0.881559D+00 -0.054749 -0.126064 Vib (Bot) 6 0.806907D+00 -0.093176 -0.214546 Vib (Bot) 7 0.645956D+00 -0.189797 -0.437024 Vib (Bot) 8 0.622434D+00 -0.205906 -0.474117 Vib (Bot) 9 0.529365D+00 -0.276244 -0.636076 Vib (Bot) 10 0.417646D+00 -0.379191 -0.873120 Vib (Bot) 11 0.399304D+00 -0.398697 -0.918033 Vib (Bot) 12 0.383341D+00 -0.416415 -0.958831 Vib (Bot) 13 0.338276D+00 -0.470729 -1.083893 Vib (Bot) 14 0.279055D+00 -0.554310 -1.276346 Vib (V=0) 0.483794D+03 2.684660 6.181659 Vib (V=0) 1 0.378971D+01 0.578606 1.332288 Vib (V=0) 2 0.299691D+01 0.476674 1.097583 Vib (V=0) 3 0.234560D+01 0.370254 0.852541 Vib (V=0) 4 0.174249D+01 0.241171 0.555316 Vib (V=0) 5 0.151348D+01 0.179977 0.414413 Vib (V=0) 6 0.144926D+01 0.161147 0.371055 Vib (V=0) 7 0.131686D+01 0.119539 0.275250 Vib (V=0) 8 0.129839D+01 0.113405 0.261124 Vib (V=0) 9 0.122817D+01 0.089258 0.205523 Vib (V=0) 10 0.115148D+01 0.061257 0.141050 Vib (V=0) 11 0.113988D+01 0.056858 0.130921 Vib (V=0) 12 0.113004D+01 0.053094 0.122253 Vib (V=0) 13 0.110368D+01 0.042844 0.098651 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902040D+06 5.955226 13.712414 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000559 0.000002442 -0.000001619 2 6 0.000005348 -0.000001040 0.000000305 3 6 -0.000000499 -0.000000697 0.000000736 4 6 0.000000361 -0.000000255 -0.000000245 5 6 0.000000120 0.000000322 -0.000000037 6 6 -0.000000074 -0.000000113 0.000000109 7 1 -0.000000076 0.000000091 -0.000000170 8 1 -0.000000018 0.000000020 -0.000000044 9 1 0.000000025 0.000000008 0.000000025 10 1 0.000000003 -0.000000028 0.000000033 11 6 -0.000001428 0.000002397 0.000003058 12 1 0.000001195 -0.000001393 0.000002700 13 1 0.000002247 0.000001739 0.000003671 14 6 0.000003228 -0.000000397 0.000001509 15 1 -0.000000839 0.000000166 0.000000218 16 1 -0.000001294 -0.000000682 0.000000708 17 8 -0.000001755 -0.000002548 -0.000003414 18 16 -0.000006152 -0.000001162 -0.000005908 19 8 0.000000166 0.000001130 -0.000001633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006152 RMS 0.000001898 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026264 RMS 0.000005830 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03916 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07426 0.08135 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13954 0.14789 0.14970 0.16478 Eigenvalues --- 0.19683 0.24026 0.26148 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28417 Eigenvalues --- 0.31181 0.40347 0.41841 0.44150 0.46894 Eigenvalues --- 0.49349 0.60781 0.64172 0.67697 0.70872 Eigenvalues --- 0.89953 Eigenvectors required to have negative eigenvalues: R17 D19 D9 D12 D21 1 -0.70892 -0.30533 0.29618 0.25692 -0.23905 R18 R19 A29 R5 D22 1 -0.17501 0.14845 -0.13243 0.12591 0.11689 Angle between quadratic step and forces= 82.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75962 0.00000 0.00000 0.00002 0.00002 2.75963 R2 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R3 2.58600 -0.00001 0.00000 -0.00002 -0.00002 2.58598 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R6 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R7 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R8 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R9 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 3.97385 -0.00001 0.00000 0.00028 0.00028 3.97413 R18 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R19 2.74357 0.00000 0.00000 -0.00002 -0.00002 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A2 2.11243 -0.00001 0.00000 0.00002 0.00002 2.11244 A3 2.10318 0.00001 0.00000 -0.00001 -0.00001 2.10318 A4 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A5 2.12207 -0.00001 0.00000 0.00001 0.00001 2.12208 A6 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A7 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A8 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A9 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A10 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A11 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A12 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A13 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A14 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A15 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A16 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A17 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A18 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A19 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A20 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.16414 0.00000 0.00000 0.00002 0.00002 2.16416 A23 2.13294 0.00000 0.00000 -0.00001 -0.00001 2.13293 A24 1.70432 -0.00003 0.00000 -0.00004 -0.00004 1.70428 A25 1.97859 0.00000 0.00000 0.00000 0.00000 1.97860 A26 1.74809 0.00002 0.00000 0.00010 0.00010 1.74819 A27 2.11817 -0.00002 0.00000 0.00000 0.00000 2.11817 A28 1.98694 -0.00001 0.00000 0.00004 0.00004 1.98698 A29 2.27713 0.00000 0.00000 0.00001 0.00001 2.27715 D1 0.02044 0.00000 0.00000 -0.00003 -0.00003 0.02041 D2 -2.99646 0.00001 0.00000 -0.00004 -0.00004 -2.99649 D3 3.03848 0.00000 0.00000 -0.00004 -0.00004 3.03844 D4 0.02159 0.00000 0.00000 -0.00005 -0.00005 0.02154 D5 -0.03415 0.00000 0.00000 0.00002 0.00002 -0.03413 D6 3.11816 0.00000 0.00000 0.00002 0.00002 3.11818 D7 -3.05287 0.00000 0.00000 0.00003 0.00003 -3.05284 D8 0.09944 0.00000 0.00000 0.00003 0.00003 0.09946 D9 0.37597 0.00000 0.00000 -0.00007 -0.00007 0.37590 D10 -2.90590 0.00001 0.00000 0.00002 0.00002 -2.90588 D11 -1.03572 0.00002 0.00000 0.00010 0.00010 -1.03562 D12 -2.89216 0.00000 0.00000 -0.00008 -0.00008 -2.89224 D13 0.10916 0.00001 0.00000 0.00000 0.00000 0.10917 D14 1.97934 0.00001 0.00000 0.00009 0.00009 1.97943 D15 0.00305 0.00000 0.00000 0.00001 0.00001 0.00306 D16 -3.14001 0.00000 0.00000 0.00001 0.00001 -3.14000 D17 3.02142 -0.00001 0.00000 0.00003 0.00003 3.02145 D18 -0.12163 0.00000 0.00000 0.00002 0.00002 -0.12161 D19 -0.47124 0.00000 0.00000 0.00005 0.00005 -0.47120 D20 3.06054 -0.00001 0.00000 -0.00002 -0.00002 3.06052 D21 2.79859 0.00000 0.00000 0.00003 0.00003 2.79862 D22 0.04719 0.00000 0.00000 -0.00003 -0.00003 0.04716 D23 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D24 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D25 3.12839 0.00000 0.00000 0.00001 0.00001 3.12840 D26 -0.00780 0.00000 0.00000 0.00000 0.00000 -0.00780 D27 0.00155 0.00000 0.00000 -0.00001 -0.00001 0.00155 D28 -3.13266 0.00000 0.00000 -0.00001 -0.00001 -3.13267 D29 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D30 0.00374 0.00000 0.00000 0.00000 0.00000 0.00373 D31 0.02336 0.00000 0.00000 -0.00001 -0.00001 0.02336 D32 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D33 -3.12591 0.00000 0.00000 -0.00001 -0.00001 -3.12592 D34 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D35 0.69732 0.00000 0.00000 -0.00005 -0.00005 0.69728 D36 2.87514 0.00000 0.00000 -0.00004 -0.00004 2.87509 D37 -1.78156 0.00000 0.00000 0.00001 0.00001 -1.78155 D38 -2.34453 0.00000 0.00000 0.00001 0.00001 -2.34451 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.337650D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4603 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4597 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3685 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.354 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4486 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0901 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0827 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0845 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! R17 R(14,17) 2.1029 -DE/DX = 0.0 ! ! R18 R(15,17) 2.1599 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0794 -DE/DX = 0.0 ! ! A2 A(2,1,14) 121.033 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.5036 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5738 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.5856 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.4501 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.6001 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.039 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.3608 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8151 -DE/DX = 0.0 ! ! A11 A(3,4,8) 121.522 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.6622 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.222 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.8901 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.8865 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.6827 -DE/DX = 0.0 ! ! A17 A(1,6,10) 116.9644 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.35 -DE/DX = 0.0 ! ! A19 A(2,11,12) 122.7952 -DE/DX = 0.0 ! ! A20 A(2,11,13) 121.3439 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.4715 -DE/DX = 0.0 ! ! A22 A(1,14,15) 123.9959 -DE/DX = 0.0 ! ! A23 A(1,14,16) 122.2084 -DE/DX = 0.0 ! ! A24 A(1,14,17) 97.6501 -DE/DX = 0.0 ! ! A25 A(15,14,16) 113.365 -DE/DX = 0.0 ! ! A26 A(16,14,17) 100.1583 -DE/DX = 0.0 ! ! A27 A(14,17,18) 121.3623 -DE/DX = 0.0 ! ! A28 A(15,17,18) 113.8433 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.4702 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1711 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -171.6843 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 174.0921 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 1.2368 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9567 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.6573 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -174.9168 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 5.6972 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 21.5415 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -166.4956 -DE/DX = 0.0 ! ! D11 D(2,1,14,17) -59.3423 -DE/DX = 0.0 ! ! D12 D(6,1,14,15) -165.7084 -DE/DX = 0.0 ! ! D13 D(6,1,14,16) 6.2545 -DE/DX = 0.0 ! ! D14 D(6,1,14,17) 113.4078 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.1745 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.9092 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) 173.1149 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) -6.9688 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -27.0002 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 175.3562 -DE/DX = 0.0 ! ! D21 D(3,2,11,12) 160.3474 -DE/DX = 0.0 ! ! D22 D(3,2,11,13) 2.7038 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.8435 -DE/DX = 0.0 ! ! D24 D(2,3,4,8) 179.4659 -DE/DX = 0.0 ! ! D25 D(7,3,4,5) 179.2438 -DE/DX = 0.0 ! ! D26 D(7,3,4,8) -0.4468 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.089 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) -179.4882 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.7913 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) 0.2141 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3385 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.3023 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.1016 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.2575 -DE/DX = 0.0 ! ! D35 D(1,14,17,18) 39.9538 -DE/DX = 0.0 ! ! D36 D(16,14,17,18) 164.7332 -DE/DX = 0.0 ! ! D37 D(14,17,18,19) -102.0756 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 16:13:09 2017.