Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8732. 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 25-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\J MOL\DIEL_ALDER\ENDO2\TS_OP_PM6_J.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 0.63267 -0.65292 -1.58311 C -0.5098 -0.3482 -0.89295 C -0.75393 0.99285 -0.36224 C 0.14953 2.00149 -0.55193 H -1.27117 -2.39489 -0.9343 H 1.22685 0.08667 -2.10372 C -1.46106 -1.39969 -0.53373 C -1.9104 1.18695 0.50795 H 0.0952 2.93562 -0.00574 C -2.76336 0.1764 0.79391 C -2.53032 -1.14987 0.25679 H -2.06236 2.18888 0.91037 H -3.63381 0.321 1.42994 H -3.24291 -1.9325 0.5171 O 1.76619 1.13153 0.42604 O 1.84206 -1.37498 1.17599 S 2.07219 -0.27775 0.30025 H 0.89469 2.00741 -1.33994 H 0.85245 -1.66265 -1.90203 Add virtual bond connecting atoms O15 and C4 Dist= 3.93D+00. Add virtual bond connecting atoms O15 and H18 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3691 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0822 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0815 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4628 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4627 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3673 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4602 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0835 calculate D2E/DX2 analytically ! ! R9 R(4,15) 2.0801 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0846 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.353 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.353 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4498 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.09 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4476 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.1553 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4226 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.2694 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 121.7393 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 112.6218 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7504 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4302 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.4776 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.0432 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.0507 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5245 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 122.2041 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 98.0356 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 123.9727 calculate D2E/DX2 analytically ! ! A13 A(9,4,15) 99.3548 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 113.3304 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 116.9375 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6483 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.414 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.7323 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 116.901 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3637 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.2415 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.9246 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.8329 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.8246 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.5753 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.5995 calculate D2E/DX2 analytically ! ! A27 A(4,15,17) 122.0459 calculate D2E/DX2 analytically ! ! A28 A(17,15,18) 114.1986 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 131.5429 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -24.0885 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 162.7951 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 174.6861 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 1.5697 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.8059 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -172.1389 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 174.1167 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 1.1719 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -6.6352 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 173.5242 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 179.9613 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 0.1207 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -167.1752 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) -60.7404 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 21.4211 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 5.5958 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,15) 112.0305 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -165.808 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -1.9024 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) 178.7093 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -174.8853 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) 5.7264 calculate D2E/DX2 analytically ! ! D23 D(3,4,15,17) 40.2489 calculate D2E/DX2 analytically ! ! D24 D(9,4,15,17) 164.9108 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -0.7918 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 179.4942 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.3747 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.3393 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 1.28 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -179.0898 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.3589 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.2714 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) 0.0951 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.8202 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.55 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 0.1751 calculate D2E/DX2 analytically ! ! D37 D(4,15,17,16) -102.2295 calculate D2E/DX2 analytically ! ! D38 D(18,15,17,16) -134.7444 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 0.632670 -0.652924 -1.583105 2 6 0 -0.509798 -0.348204 -0.892949 3 6 0 -0.753932 0.992848 -0.362235 4 6 0 0.149525 2.001493 -0.551927 5 1 0 -1.271172 -2.394892 -0.934303 6 1 0 1.226845 0.086672 -2.103719 7 6 0 -1.461055 -1.399687 -0.533734 8 6 0 -1.910403 1.186953 0.507948 9 1 0 0.095196 2.935620 -0.005736 10 6 0 -2.763363 0.176399 0.793909 11 6 0 -2.530318 -1.149869 0.256787 12 1 0 -2.062356 2.188877 0.910372 13 1 0 -3.633808 0.320997 1.429940 14 1 0 -3.242906 -1.932495 0.517096 15 8 0 1.766188 1.131526 0.426039 16 8 0 1.842061 -1.374982 1.175988 17 16 0 2.072194 -0.277747 0.300247 18 1 0 0.894687 2.007407 -1.339943 19 1 0 0.852450 -1.662646 -1.902033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369088 0.000000 3 C 2.474218 1.462764 0.000000 4 C 2.888371 2.464159 1.367327 0.000000 5 H 2.660829 2.184109 3.474418 4.636032 0.000000 6 H 1.082167 2.161252 2.788799 2.689836 3.710227 7 C 2.458154 1.462717 2.500732 3.763286 1.089470 8 C 3.771587 2.506175 1.460247 2.455629 3.913862 9 H 3.956592 3.454948 2.149994 1.083453 5.580641 10 C 4.227412 2.863434 2.457859 3.691498 3.438734 11 C 3.692784 2.459077 2.851311 4.215052 2.134063 12 H 4.642890 3.478388 2.182198 2.658166 5.003972 13 H 5.313172 3.950074 3.457884 4.589714 4.306710 14 H 4.590015 3.459492 3.940285 5.303552 2.491607 15 O 2.916468 3.018185 2.644166 2.080110 4.848888 16 O 3.097836 3.296364 3.835613 4.153427 3.896892 17 S 2.400000 2.845235 3.168640 3.101256 4.145421 18 H 2.684240 2.778720 2.168683 1.084560 4.922979 19 H 1.081461 2.145164 3.464548 3.967720 2.445906 6 7 8 9 10 6 H 0.000000 7 C 3.449481 0.000000 8 C 4.227736 2.824486 0.000000 9 H 3.714656 4.636333 2.710006 0.000000 10 C 4.932145 2.437763 1.352972 4.052665 0.000000 11 C 4.606224 1.353017 2.430661 4.863483 1.449758 12 H 4.931821 3.914690 1.090361 2.460063 2.134254 13 H 6.013951 3.396708 2.137773 4.775237 1.087713 14 H 5.560969 2.136146 3.392139 5.925776 2.180372 15 O 2.789675 4.212280 3.677921 2.496678 4.643752 16 O 3.642993 3.719454 4.592469 4.798885 4.874700 17 S 2.574193 3.799753 4.248478 3.785218 4.881861 18 H 2.093539 4.219927 3.457799 1.811318 4.613810 19 H 1.800267 2.700684 4.643445 5.031245 4.870759 11 12 13 14 15 11 C 0.000000 12 H 3.434150 0.000000 13 H 2.181152 2.495674 0.000000 14 H 1.089975 4.305122 2.462583 0.000000 15 O 4.867584 4.001290 5.552002 5.872609 0.000000 16 O 4.473623 5.293025 5.738116 5.157698 2.617396 17 S 4.684613 4.852936 5.847492 5.570952 1.447589 18 H 4.924287 3.720343 5.569874 6.007587 2.155313 19 H 4.045561 5.589271 5.929873 4.764131 3.749964 16 17 18 19 16 O 0.000000 17 S 1.422606 0.000000 18 H 4.320646 3.049373 0.000000 19 H 3.245966 2.873283 3.713087 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 -0.632670 -0.652924 1.583105 2 6 0 0.509798 -0.348204 0.892949 3 6 0 0.753932 0.992848 0.362235 4 6 0 -0.149525 2.001493 0.551927 5 1 0 1.271172 -2.394892 0.934303 6 1 0 -1.226845 0.086672 2.103719 7 6 0 1.461055 -1.399687 0.533734 8 6 0 1.910403 1.186953 -0.507948 9 1 0 -0.095196 2.935620 0.005736 10 6 0 2.763363 0.176399 -0.793909 11 6 0 2.530318 -1.149869 -0.256787 12 1 0 2.062356 2.188877 -0.910372 13 1 0 3.633808 0.320997 -1.429940 14 1 0 3.242906 -1.932495 -0.517096 15 8 0 -1.766188 1.131526 -0.426039 16 8 0 -1.842061 -1.374982 -1.175988 17 16 0 -2.072194 -0.277747 -0.300247 18 1 0 -0.894687 2.007407 1.339943 19 1 0 -0.852450 -1.662646 1.902033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6439505 0.8042258 0.6887470 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.195573406197 -1.233847304327 2.991635018447 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 0.963378283532 -0.658010160114 1.687429189479 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.424724921543 1.876210806466 0.684525074591 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 -0.282561202075 3.782273782301 1.042991004190 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 H5 Shell 5 S 6 bf 17 - 17 2.402166264567 -4.525690094862 1.765576923978 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 H6 Shell 6 S 6 bf 18 - 18 -2.318401299790 0.163786690226 3.975452899393 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 C7 Shell 7 SP 6 bf 19 - 22 2.760993308690 -2.645025232522 1.008611216655 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 3.610138426657 2.243015892003 -0.959882480902 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.179894105021 5.547517975982 0.010839597943 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 5.221999049403 0.333345437953 -1.500270455588 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 4.781607587107 -2.172937819449 -0.485256975640 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.897288159753 4.136377830968 -1.720353630202 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.866901738835 0.606595902651 -2.702194857614 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 6.128203613627 -3.651886750540 -0.977169695566 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 O15 Shell 15 SP 6 bf 39 - 42 -3.337611675824 2.138274694909 -0.805096903084 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 O16 Shell 16 SP 6 bf 43 - 46 -3.480991312073 -2.598338961496 -2.222295126715 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.915879461250 -0.524865267189 -0.567384473376 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 H18 Shell 18 S 6 bf 56 - 56 -1.690713305658 3.793449755055 2.532125432522 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.610897595095 -3.141945315625 3.594321594556 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6618460800 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=1902581. 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) = -0.524674968614E-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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.77D-04 Max=4.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.77D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.53D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.28D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.54D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.05D-09 Max=4.28D-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 -- -1.17026 -1.09762 -1.08591 -1.01466 -0.98839 Alpha occ. eigenvalues -- -0.90171 -0.84407 -0.77123 -0.74664 -0.71375 Alpha occ. eigenvalues -- -0.63170 -0.60951 -0.59028 -0.56485 -0.54375 Alpha occ. eigenvalues -- -0.53553 -0.52586 -0.51834 -0.50949 -0.49469 Alpha occ. eigenvalues -- -0.47888 -0.45282 -0.44192 -0.43210 -0.42661 Alpha occ. eigenvalues -- -0.39862 -0.37787 -0.34264 -0.31068 Alpha virt. eigenvalues -- -0.03196 -0.01121 0.02074 0.03347 0.04480 Alpha virt. eigenvalues -- 0.09440 0.10442 0.14232 0.14461 0.15996 Alpha virt. eigenvalues -- 0.17067 0.18433 0.18973 0.19545 0.20867 Alpha virt. eigenvalues -- 0.20987 0.21443 0.21589 0.21646 0.22482 Alpha virt. eigenvalues -- 0.22640 0.22797 0.23495 0.28516 0.29473 Alpha virt. eigenvalues -- 0.30022 0.30629 0.33647 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17026 -1.09762 -1.08591 -1.01466 -0.98839 1 1 C 1S 0.08346 -0.17002 -0.08086 -0.30991 -0.30830 2 1PX -0.00208 -0.06967 -0.05553 -0.06932 -0.09635 3 1PY 0.01445 -0.03879 0.00109 -0.05675 0.02573 4 1PZ -0.03967 0.04665 0.02774 0.04454 0.04493 5 2 C 1S 0.08282 -0.33378 -0.22631 -0.27239 -0.31171 6 1PX -0.03066 -0.02191 -0.05074 0.15174 0.03719 7 1PY 0.00620 -0.03606 -0.00081 -0.08012 0.18578 8 1PZ -0.00807 0.03591 0.03559 -0.06387 -0.06183 9 3 C 1S 0.05892 -0.33974 -0.21056 -0.27936 0.29106 10 1PX -0.02170 0.00132 -0.04725 0.16646 0.03301 11 1PY -0.01549 0.04792 0.04875 -0.04405 0.19199 12 1PZ 0.00396 0.00301 0.01424 -0.08602 -0.08887 13 4 C 1S 0.03877 -0.19614 -0.06307 -0.34081 0.31356 14 1PX -0.00149 -0.04105 -0.05369 -0.04494 0.08845 15 1PY -0.02727 0.08062 0.02730 0.08571 -0.03007 16 1PZ -0.00188 0.01105 0.00348 -0.01353 -0.04173 17 5 H 1S 0.01086 -0.07684 -0.07204 0.03819 -0.16792 18 6 H 1S 0.03994 -0.07213 -0.01528 -0.14059 -0.09529 19 7 C 1S 0.03009 -0.25279 -0.23339 0.15200 -0.36671 20 1PX -0.01267 -0.00098 -0.01669 0.15292 0.04029 21 1PY 0.01293 -0.08885 -0.07143 -0.00358 -0.01863 22 1PZ 0.00075 0.02594 0.03133 -0.09918 -0.02061 23 8 C 1S 0.01936 -0.25825 -0.22473 0.14583 0.38251 24 1PX -0.00897 0.02951 0.00389 0.13281 -0.03029 25 1PY -0.00645 0.07464 0.07364 -0.10813 0.01257 26 1PZ 0.00574 -0.04090 -0.02594 -0.05696 0.01750 27 9 H 1S 0.00924 -0.06555 -0.02156 -0.11846 0.14623 28 10 C 1S 0.01195 -0.22751 -0.22611 0.36723 0.17822 29 1PX -0.00697 0.07669 0.06730 -0.03783 -0.05150 30 1PY -0.00035 0.00279 0.00725 -0.04818 0.13406 31 1PZ 0.00410 -0.05259 -0.04817 0.04014 -0.00342 32 11 C 1S 0.01387 -0.22975 -0.23171 0.37628 -0.15703 33 1PX -0.00784 0.06440 0.05740 -0.01714 0.08520 34 1PY 0.00429 -0.05893 -0.05461 0.06608 0.08076 35 1PZ 0.00318 -0.02665 -0.02334 -0.00621 -0.08018 36 12 H 1S 0.00547 -0.08123 -0.06863 0.03498 0.17755 37 13 H 1S 0.00229 -0.06421 -0.06703 0.13891 0.07147 38 14 H 1S 0.00282 -0.06546 -0.06946 0.14389 -0.06369 39 15 O 1S 0.39739 -0.32893 0.52604 0.13545 0.02712 40 1PX -0.02775 -0.00242 -0.04705 -0.05930 0.02459 41 1PY -0.23592 0.08289 -0.16277 -0.05964 0.01718 42 1PZ 0.00068 -0.04039 0.02511 -0.03335 0.00450 43 16 O 1S 0.48100 0.38643 -0.39407 -0.02344 0.05252 44 1PX -0.02726 -0.03167 0.02350 -0.00813 -0.00763 45 1PY 0.22549 0.09135 -0.06979 0.00875 0.01189 46 1PZ 0.15060 0.08159 -0.08340 -0.01246 -0.00163 47 17 S 1S 0.62621 0.02958 0.06671 0.03459 -0.00775 48 1PX 0.11685 -0.03025 0.00975 -0.03343 -0.01492 49 1PY 0.01169 -0.27187 0.36375 0.07406 -0.00091 50 1PZ -0.18665 -0.12034 0.07660 -0.04849 -0.04124 51 1D 0 -0.02571 0.01849 -0.03120 -0.01032 -0.00061 52 1D+1 -0.01067 -0.00841 0.00483 -0.00417 -0.00377 53 1D-1 0.05332 0.04080 -0.04281 -0.00530 0.00695 54 1D+2 -0.08353 0.00079 -0.02534 -0.01803 -0.00395 55 1D-2 0.00579 -0.02204 0.02898 0.00426 0.00167 56 18 H 1S 0.02366 -0.08313 -0.00739 -0.15210 0.09581 57 19 H 1S 0.02930 -0.05151 -0.03268 -0.10539 -0.14035 6 7 8 9 10 O O O O O Eigenvalues -- -0.90171 -0.84407 -0.77123 -0.74664 -0.71375 1 1 C 1S -0.33035 0.31953 -0.16580 -0.09009 0.24204 2 1PX -0.03124 -0.09378 0.07036 0.15585 -0.12134 3 1PY 0.00233 0.02238 0.14550 -0.00888 0.00491 4 1PZ 0.01292 0.05955 -0.08118 -0.02866 0.13409 5 2 C 1S -0.14064 -0.17829 0.19923 0.15894 -0.14047 6 1PX 0.14544 -0.22119 0.00872 0.04855 -0.09776 7 1PY 0.02231 -0.00411 0.30792 -0.07756 0.13771 8 1PZ -0.08814 0.13320 -0.08301 0.01984 0.04988 9 3 C 1S 0.10703 -0.20231 0.22303 -0.12435 0.17121 10 1PX -0.13892 -0.17559 -0.09234 -0.07241 0.12270 11 1PY 0.14031 0.13789 -0.25625 -0.07585 0.03733 12 1PZ 0.04381 0.07017 0.14415 0.06475 -0.09590 13 4 C 1S 0.36809 0.27059 -0.15224 0.09584 -0.21831 14 1PX 0.01624 -0.09394 0.03451 -0.13819 0.11394 15 1PY -0.00207 0.05604 -0.17724 0.05740 -0.12127 16 1PZ -0.00334 0.05223 0.04764 0.01920 -0.07716 17 5 H 1S 0.11599 -0.07669 -0.25263 0.01045 -0.07124 18 6 H 1S -0.13354 0.21084 -0.07295 -0.10344 0.18465 19 7 C 1S 0.27963 -0.20197 -0.29714 0.03259 -0.13177 20 1PX 0.16352 0.11859 0.01977 -0.14189 0.19361 21 1PY -0.05145 -0.07082 0.18743 0.06872 -0.05981 22 1PZ -0.09215 -0.06527 -0.06329 0.08371 -0.10963 23 8 C 1S -0.30107 -0.17247 -0.28332 -0.07604 0.10954 24 1PX -0.13825 0.14616 -0.05424 0.13314 -0.19568 25 1PY 0.06660 -0.04262 -0.17179 -0.07662 0.08826 26 1PZ 0.07215 -0.09190 0.08951 -0.07124 0.11083 27 9 H 1S 0.16833 0.13383 -0.17606 0.06832 -0.14034 28 10 C 1S -0.26188 0.30552 0.10263 0.15452 -0.19855 29 1PX 0.03795 0.12246 0.06705 0.04660 -0.07237 30 1PY -0.20589 -0.15102 -0.22743 0.05005 -0.09804 31 1PZ 0.03278 -0.04124 0.02136 -0.04610 0.07907 32 11 C 1S 0.30453 0.27213 0.10703 -0.13242 0.20075 33 1PX -0.08020 0.16678 0.13497 0.00021 0.05058 34 1PY -0.14446 0.05571 0.14469 0.10662 -0.13081 35 1PZ 0.09641 -0.13011 -0.13087 -0.02871 0.00508 36 12 H 1S -0.12560 -0.06667 -0.24857 -0.04973 0.05806 37 13 H 1S -0.12625 0.19620 0.05367 0.11232 -0.16228 38 14 H 1S 0.15192 0.18038 0.05808 -0.10142 0.16926 39 15 O 1S 0.05302 -0.04090 -0.05096 0.43645 0.26928 40 1PX 0.03877 0.05036 -0.00859 0.07866 0.01288 41 1PY 0.03981 0.03577 -0.04485 0.26539 0.13779 42 1PZ 0.01266 0.05837 -0.01081 -0.01659 -0.04027 43 16 O 1S 0.06103 -0.01019 -0.02141 0.41984 0.28759 44 1PX -0.00552 0.00825 -0.00025 0.03261 0.03207 45 1PY 0.00423 -0.00747 0.01284 -0.15334 -0.14209 46 1PZ -0.01038 0.02006 -0.00353 -0.14502 -0.10568 47 17 S 1S -0.03886 0.02567 0.01353 -0.43507 -0.28451 48 1PX -0.01345 0.02911 0.00515 0.01892 0.01978 49 1PY 0.00098 -0.03404 0.01475 -0.00297 0.00186 50 1PZ -0.04614 0.07122 -0.01878 -0.08243 -0.00231 51 1D 0 -0.00092 0.00657 -0.00189 -0.00133 0.00049 52 1D+1 -0.00421 0.00474 -0.00060 -0.00421 0.00090 53 1D-1 0.00794 0.00441 -0.00076 0.01283 -0.00206 54 1D+2 -0.00275 0.00980 0.00061 -0.00781 -0.00664 55 1D-2 0.00227 -0.00061 0.00207 0.00030 -0.00098 56 18 H 1S 0.15551 0.19250 -0.07289 0.10720 -0.17414 57 19 H 1S -0.14717 0.15658 -0.17986 -0.06325 0.15177 11 12 13 14 15 O O O O O Eigenvalues -- -0.63170 -0.60951 -0.59028 -0.56485 -0.54375 1 1 C 1S -0.06810 -0.06146 -0.02844 -0.03889 -0.00980 2 1PX 0.25309 -0.07066 0.25755 -0.09241 -0.06019 3 1PY -0.02612 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0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.07050 52 1D+1 0.00000 0.01564 53 1D-1 0.00000 0.00000 0.13249 54 1D+2 0.00000 0.00000 0.00000 0.18673 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.07883 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84969 57 19 H 1S 0.00000 0.82819 Gross orbital populations: 1 1 1 C 1S 1.12689 2 1PX 1.09274 3 1PY 1.16712 4 1PZ 1.13488 5 2 C 1S 1.08964 6 1PX 0.90280 7 1PY 0.93274 8 1PZ 0.88945 9 3 C 1S 1.08716 10 1PX 1.00780 11 1PY 0.98692 12 1PZ 1.05859 13 4 C 1S 1.13614 14 1PX 0.94386 15 1PY 1.03007 16 1PZ 0.99818 17 5 H 1S 0.83941 18 6 H 1S 0.82905 19 7 C 1S 1.11269 20 1PX 1.01221 21 1PY 1.06624 22 1PZ 1.04916 23 8 C 1S 1.10919 24 1PX 0.96250 25 1PY 1.04626 26 1PZ 0.96328 27 9 H 1S 0.85265 28 10 C 1S 1.10580 29 1PX 1.06105 30 1PY 0.98602 31 1PZ 1.05528 32 11 C 1S 1.10819 33 1PX 0.99703 34 1PY 1.00875 35 1PZ 0.94874 36 12 H 1S 0.85690 37 13 H 1S 0.84713 38 14 H 1S 0.85781 39 15 O 1S 1.88312 40 1PX 1.61817 41 1PY 1.42662 42 1PZ 1.70505 43 16 O 1S 1.87392 44 1PX 1.63480 45 1PY 1.47356 46 1PZ 1.62671 47 17 S 1S 1.88080 48 1PX 0.82239 49 1PY 0.77516 50 1PZ 0.85729 51 1D 0 0.07050 52 1D+1 0.01564 53 1D-1 0.13249 54 1D+2 0.18673 55 1D-2 0.07883 56 18 H 1S 0.84969 57 19 H 1S 0.82819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.521630 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.814629 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140473 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.108243 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839409 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829045 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.240297 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.081227 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852647 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.208164 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.062715 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856901 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847127 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857814 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.632960 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.608992 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.819839 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849692 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.828195 Mulliken charges: 1 1 C -0.521630 2 C 0.185371 3 C -0.140473 4 C -0.108243 5 H 0.160591 6 H 0.170955 7 C -0.240297 8 C -0.081227 9 H 0.147353 10 C -0.208164 11 C -0.062715 12 H 0.143099 13 H 0.152873 14 H 0.142186 15 O -0.632960 16 O -0.608992 17 S 1.180161 18 H 0.150308 19 H 0.171805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178870 2 C 0.185371 3 C -0.140473 4 C 0.189417 7 C -0.079706 8 C 0.061872 10 C -0.055291 11 C 0.079471 15 O -0.632960 16 O -0.608992 17 S 1.180161 APT charges: 1 1 C -0.521630 2 C 0.185371 3 C -0.140473 4 C -0.108243 5 H 0.160591 6 H 0.170955 7 C -0.240297 8 C -0.081227 9 H 0.147353 10 C -0.208164 11 C -0.062715 12 H 0.143099 13 H 0.152873 14 H 0.142186 15 O -0.632960 16 O -0.608992 17 S 1.180161 18 H 0.150308 19 H 0.171805 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.178870 2 C 0.185371 3 C -0.140473 4 C 0.189417 7 C -0.079706 8 C 0.061872 10 C -0.055291 11 C 0.079471 15 O -0.632960 16 O -0.608992 17 S 1.180161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1876 Y= 1.3592 Z= 2.2748 Tot= 2.6565 N-N= 3.406618460800D+02 E-N=-6.099016372444D+02 KE=-3.439179653494D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170258 -0.907476 2 O -1.097622 -1.024751 3 O -1.085909 -0.953024 4 O -1.014663 -1.016847 5 O -0.988394 -1.004815 6 O -0.901709 -0.910683 7 O -0.844066 -0.860667 8 O -0.771231 -0.777655 9 O -0.746638 -0.653320 10 O -0.713750 -0.687145 11 O -0.631699 -0.623075 12 O -0.609513 -0.581070 13 O -0.590282 -0.608579 14 O -0.564850 -0.451348 15 O -0.543748 -0.402917 16 O -0.535533 -0.429172 17 O -0.525862 -0.525571 18 O -0.518341 -0.443999 19 O -0.509487 -0.523330 20 O -0.494691 -0.484546 21 O -0.478877 -0.443658 22 O -0.452819 -0.439263 23 O -0.441916 -0.335357 24 O -0.432102 -0.404498 25 O -0.426608 -0.316160 26 O -0.398623 -0.387169 27 O -0.377874 -0.372235 28 O -0.342635 -0.284082 29 O -0.310676 -0.343485 30 V -0.031961 -0.297431 31 V -0.011212 -0.159926 32 V 0.020742 -0.127349 33 V 0.033474 -0.273320 34 V 0.044804 -0.213928 35 V 0.094397 -0.219240 36 V 0.104420 -0.049148 37 V 0.142316 -0.217185 38 V 0.144606 -0.211820 39 V 0.159961 -0.229117 40 V 0.170674 -0.198599 41 V 0.184331 -0.215377 42 V 0.189728 -0.206021 43 V 0.195452 -0.213366 44 V 0.208672 -0.221682 45 V 0.209875 -0.236613 46 V 0.214430 -0.253446 47 V 0.215889 -0.245985 48 V 0.216461 -0.243679 49 V 0.224818 -0.221465 50 V 0.226402 -0.217889 51 V 0.227971 -0.232937 52 V 0.234949 -0.242859 53 V 0.285165 -0.062003 54 V 0.294729 -0.120956 55 V 0.300225 -0.095640 56 V 0.306291 -0.102601 57 V 0.336474 -0.039478 Total kinetic energy from orbitals=-3.439179653494D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 96.256 -5.607 123.165 -20.487 1.983 51.599 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 0.000860082 0.000198648 0.001030809 2 6 -0.000038844 -0.000008918 -0.000028936 3 6 -0.000028172 -0.000011962 0.000006358 4 6 -0.002322768 0.001288769 -0.001291684 5 1 -0.000019330 -0.000005311 -0.000000067 6 1 -0.000006916 -0.000002272 0.000011246 7 6 0.000033952 0.000019759 0.000007155 8 6 0.000048447 0.000021366 -0.000012462 9 1 0.000003336 -0.000025755 -0.000033858 10 6 -0.000006755 -0.000042367 -0.000017485 11 6 -0.000010625 0.000042957 0.000026684 12 1 -0.000018117 -0.000010097 0.000003709 13 1 0.000013139 0.000009459 0.000007156 14 1 0.000001390 -0.000007161 -0.000013583 15 8 0.002248957 -0.001275989 0.001363579 16 8 -0.000022484 -0.000001014 0.000009938 17 16 -0.000732700 -0.000175180 -0.001045084 18 1 0.000014400 -0.000021373 -0.000027995 19 1 -0.000016993 0.000006442 0.000004519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002322768 RMS 0.000603935 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 0.002451994 RMS 0.000671195 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 --- -0.03702 0.00553 0.00697 0.00848 0.01072 Eigenvalues --- 0.01482 0.01737 0.01949 0.02259 0.02307 Eigenvalues --- 0.02553 0.02618 0.02837 0.03042 0.03245 Eigenvalues --- 0.03425 0.06140 0.07125 0.08005 0.08544 Eigenvalues --- 0.09354 0.10328 0.10784 0.10938 0.11150 Eigenvalues --- 0.11249 0.13472 0.14777 0.14925 0.16456 Eigenvalues --- 0.18576 0.22817 0.25263 0.26248 0.26335 Eigenvalues --- 0.26816 0.27245 0.27461 0.27958 0.28047 Eigenvalues --- 0.29799 0.40155 0.41231 0.43330 0.45630 Eigenvalues --- 0.49087 0.57774 0.64419 0.68073 0.70841 Eigenvalues --- 0.81507 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D18 D2 1 0.69522 0.31901 -0.30410 -0.25550 0.24610 R19 R18 A29 R1 D4 1 0.17480 -0.14779 0.13735 -0.11766 -0.10711 RFO step: Lambda0=2.153431697D-06 Lambda=-3.45883464D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02366574 RMS(Int)= 0.00028923 Iteration 2 RMS(Cart)= 0.00031274 RMS(Int)= 0.00009679 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58720 0.00013 0.00000 0.00924 0.00924 2.59644 R2 2.04500 -0.00001 0.00000 0.00288 0.00288 2.04788 R3 2.04366 -0.00001 0.00000 0.00217 0.00217 2.04583 R4 2.76422 -0.00056 0.00000 -0.00419 -0.00419 2.76004 R5 2.76414 -0.00007 0.00000 -0.00379 -0.00379 2.76035 R6 2.58387 -0.00055 0.00000 0.00158 0.00158 2.58545 R7 2.75947 -0.00010 0.00000 -0.00087 -0.00087 2.75860 R8 2.04743 -0.00004 0.00000 -0.00041 -0.00041 2.04702 R9 3.93084 0.00170 0.00000 0.04902 0.04903 3.97987 R10 2.04952 -0.00013 0.00000 -0.00008 -0.00007 2.04945 R11 2.05880 0.00000 0.00000 0.00026 0.00026 2.05906 R12 2.55683 0.00008 0.00000 0.00175 0.00175 2.55858 R13 2.55675 0.00006 0.00000 0.00100 0.00100 2.55774 R14 2.06048 -0.00001 0.00000 0.00002 0.00002 2.06051 R15 2.73964 0.00010 0.00000 -0.00192 -0.00193 2.73772 R16 2.05548 -0.00001 0.00000 0.00021 0.00021 2.05569 R17 2.05975 0.00000 0.00000 0.00027 0.00027 2.06002 R18 2.73555 0.00010 0.00000 0.00757 0.00757 2.74312 R19 4.07295 0.00030 0.00000 0.00859 0.00857 4.08153 R20 2.68834 0.00001 0.00000 0.00610 0.00610 2.69443 A1 2.15146 0.00000 0.00000 -0.00755 -0.00805 2.14341 A2 2.12475 -0.00002 0.00000 -0.00619 -0.00669 2.11806 A3 1.96562 0.00001 0.00000 -0.00190 -0.00243 1.96319 A4 2.12495 -0.00072 0.00000 -0.00283 -0.00284 2.12210 A5 2.10190 0.00058 0.00000 0.00035 0.00033 2.10224 A6 2.05037 0.00009 0.00000 0.00162 0.00161 2.05198 A7 2.11260 -0.00143 0.00000 -0.00024 -0.00024 2.11236 A8 2.06037 0.00025 0.00000 0.00040 0.00040 2.06077 A9 2.10355 0.00113 0.00000 -0.00026 -0.00027 2.10328 A10 2.13286 0.00018 0.00000 0.00027 0.00027 2.13313 A11 1.71104 -0.00245 0.00000 -0.00844 -0.00844 1.70260 A12 2.16373 0.00033 0.00000 0.00079 0.00075 2.16448 A13 1.73407 0.00227 0.00000 0.01639 0.01639 1.75046 A14 1.97799 -0.00037 0.00000 0.00036 0.00034 1.97833 A15 2.04094 0.00010 0.00000 0.00166 0.00166 2.04261 A16 2.12316 -0.00016 0.00000 -0.00079 -0.00079 2.12237 A17 2.11907 0.00006 0.00000 -0.00087 -0.00087 2.11820 A18 2.12463 -0.00022 0.00000 -0.00080 -0.00080 2.12383 A19 2.04031 0.00013 0.00000 0.00097 0.00097 2.04128 A20 2.11820 0.00009 0.00000 -0.00017 -0.00017 2.11803 A21 2.09861 0.00000 0.00000 -0.00029 -0.00029 2.09832 A22 2.12799 -0.00001 0.00000 -0.00062 -0.00062 2.12736 A23 2.05657 0.00001 0.00000 0.00091 0.00091 2.05748 A24 2.10879 0.00002 0.00000 -0.00013 -0.00013 2.10865 A25 2.12189 -0.00002 0.00000 -0.00088 -0.00088 2.12101 A26 2.05250 0.00000 0.00000 0.00102 0.00102 2.05352 A27 2.13010 -0.00214 0.00000 -0.01282 -0.01286 2.11724 A28 1.99314 -0.00144 0.00000 -0.00724 -0.00718 1.98596 A29 2.29586 -0.00004 0.00000 -0.01859 -0.01859 2.27727 D1 -0.42042 -0.00023 0.00000 -0.05084 -0.05076 -0.47119 D2 2.84131 0.00023 0.00000 -0.04228 -0.04221 2.79910 D3 3.04885 -0.00022 0.00000 0.00976 0.00969 3.05854 D4 0.02740 0.00024 0.00000 0.01833 0.01824 0.04564 D5 0.01407 0.00048 0.00000 0.00592 0.00592 0.01998 D6 -3.00439 0.00076 0.00000 0.00689 0.00689 -2.99750 D7 3.03891 0.00006 0.00000 -0.00247 -0.00247 3.03643 D8 0.02045 0.00035 0.00000 -0.00150 -0.00150 0.01895 D9 -0.11581 -0.00046 0.00000 -0.00538 -0.00538 -0.12119 D10 3.02857 -0.00059 0.00000 -0.00652 -0.00653 3.02204 D11 3.14092 0.00004 0.00000 0.00313 0.00313 -3.13914 D12 0.00211 -0.00009 0.00000 0.00198 0.00199 0.00409 D13 -2.91776 0.00112 0.00000 0.01264 0.01264 -2.90512 D14 -1.06012 0.00226 0.00000 0.02696 0.02695 -1.03317 D15 0.37387 -0.00005 0.00000 0.00029 0.00030 0.37417 D16 0.09766 0.00077 0.00000 0.01169 0.01169 0.10936 D17 1.95530 0.00190 0.00000 0.02601 0.02601 1.98131 D18 -2.89390 -0.00041 0.00000 -0.00066 -0.00065 -2.89455 D19 -0.03320 -0.00038 0.00000 0.00012 0.00012 -0.03308 D20 3.11907 -0.00024 0.00000 0.00004 0.00004 3.11910 D21 -3.05233 0.00009 0.00000 0.00109 0.00108 -3.05124 D22 0.09994 0.00023 0.00000 0.00100 0.00100 0.10095 D23 0.70248 -0.00003 0.00000 -0.00392 -0.00389 0.69859 D24 2.87824 0.00008 0.00000 -0.00147 -0.00148 2.87675 D25 -0.01382 -0.00014 0.00000 -0.00100 -0.00100 -0.01482 D26 3.13276 0.00003 0.00000 -0.00062 -0.00062 3.13215 D27 3.13068 -0.00028 0.00000 -0.00220 -0.00220 3.12848 D28 -0.00592 -0.00011 0.00000 -0.00182 -0.00182 -0.00774 D29 0.02234 0.00014 0.00000 0.00091 0.00091 0.02325 D30 -3.12571 0.00012 0.00000 -0.00033 -0.00033 -3.12604 D31 -3.13040 0.00000 0.00000 0.00100 0.00100 -3.12940 D32 0.00474 -0.00002 0.00000 -0.00024 -0.00024 0.00450 D33 0.00166 0.00012 0.00000 -0.00050 -0.00050 0.00116 D34 3.13845 -0.00005 0.00000 -0.00087 -0.00087 3.13758 D35 -3.13374 0.00014 0.00000 0.00070 0.00070 -3.13304 D36 0.00306 -0.00002 0.00000 0.00032 0.00032 0.00338 D37 -1.78424 -0.00024 0.00000 0.00088 0.00087 -1.78337 D38 -2.35173 0.00027 0.00000 0.00608 0.00608 -2.34565 Item Value Threshold Converged? Maximum Force 0.002452 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.082487 0.001800 NO RMS Displacement 0.023671 0.001200 NO Predicted change in Energy=-1.736676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653182 -0.644252 -1.555902 2 6 0 -0.503964 -0.341896 -0.879585 3 6 0 -0.758026 0.999082 -0.359556 4 6 0 0.142511 2.011446 -0.549351 5 1 0 -1.249029 -2.394119 -0.910503 6 1 0 1.220929 0.095438 -2.108090 7 6 0 -1.448232 -1.396680 -0.519761 8 6 0 -1.920314 1.192961 0.502116 9 1 0 0.086956 2.944141 -0.001268 10 6 0 -2.769630 0.178927 0.789099 11 6 0 -2.524951 -1.148419 0.262670 12 1 0 -2.080545 2.196370 0.897603 13 1 0 -3.644582 0.323033 1.419224 14 1 0 -3.233605 -1.934707 0.523281 15 8 0 1.782955 1.106658 0.412821 16 8 0 1.811547 -1.404424 1.134582 17 16 0 2.062063 -0.309260 0.256597 18 1 0 0.893166 2.016894 -1.332085 19 1 0 0.872274 -1.655848 -1.873250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373977 0.000000 3 C 2.474530 1.460548 0.000000 4 C 2.885596 2.462763 1.368163 0.000000 5 H 2.664016 2.183506 3.472527 4.634201 0.000000 6 H 1.083692 2.162346 2.791094 2.695133 3.705779 7 C 2.460829 1.460714 2.498345 3.761205 1.089608 8 C 3.772754 2.504182 1.459788 2.455759 3.913216 9 H 3.951463 3.452341 2.150724 1.083236 5.577506 10 C 4.229928 2.861643 2.457359 3.691902 3.438232 11 C 3.696204 2.457563 2.849729 4.214200 2.134498 12 H 4.643499 3.476607 2.182430 2.658919 5.003324 13 H 5.315806 3.948434 3.457355 4.590000 4.306880 14 H 4.592971 3.457747 3.938910 5.302907 2.491051 15 O 2.866696 2.999771 2.657955 2.106057 4.816592 16 O 3.026281 3.247681 3.822564 4.158063 3.811691 17 S 2.319982 2.806505 3.169275 3.117677 4.083146 18 H 2.681303 2.778600 2.169836 1.084521 4.921764 19 H 1.082607 2.146596 3.463785 3.966650 2.443737 6 7 8 9 10 6 H 0.000000 7 C 3.445812 0.000000 8 C 4.229083 2.823709 0.000000 9 H 3.720175 4.633396 2.710934 0.000000 10 C 4.932062 2.437569 1.353499 4.053538 0.000000 11 C 4.604270 1.353941 2.430016 4.862177 1.448738 12 H 4.934353 3.913917 1.090373 2.462762 2.134639 13 H 6.013895 3.397209 2.137980 4.776231 1.087826 14 H 5.557739 2.136578 3.392268 5.924899 2.180225 15 O 2.773704 4.192491 3.705351 2.534605 4.661363 16 O 3.621235 3.655553 4.590557 4.813978 4.859377 17 S 2.542249 3.755979 4.263364 3.814729 4.885401 18 H 2.098000 4.218353 3.458155 1.811307 4.614501 19 H 1.801031 2.698861 4.642911 5.028015 4.870109 11 12 13 14 15 11 C 0.000000 12 H 3.433402 0.000000 13 H 2.180908 2.495534 0.000000 14 H 1.090117 4.305282 2.463535 0.000000 15 O 4.864769 4.043405 5.575399 5.867536 0.000000 16 O 4.430687 5.307566 5.730137 5.109642 2.612909 17 S 4.663145 4.883674 5.858096 5.545925 1.451597 18 H 4.924021 3.721113 5.570460 6.007310 2.159850 19 H 4.044846 5.588949 5.929447 4.762285 3.699582 16 17 18 19 16 O 0.000000 17 S 1.425833 0.000000 18 H 4.316630 3.049791 0.000000 19 H 3.161092 2.786601 3.712456 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 -0.682536 -0.614699 1.544398 2 6 0 0.486800 -0.333085 0.880201 3 6 0 0.764416 0.999812 0.351509 4 6 0 -0.125514 2.025112 0.520784 5 1 0 1.205290 -2.394158 0.938909 6 1 0 -1.247766 0.137061 2.082691 7 6 0 1.422061 -1.402894 0.541854 8 6 0 1.939855 1.171214 -0.496986 9 1 0 -0.051205 2.952018 -0.034844 10 6 0 2.779778 0.144007 -0.764074 11 6 0 2.511636 -1.175320 -0.228985 12 1 0 2.117796 2.168894 -0.899335 13 1 0 3.664373 0.271361 -1.384266 14 1 0 3.213479 -1.972799 -0.473527 15 8 0 -1.765044 1.132344 -0.454092 16 8 0 -1.816414 -1.384630 -1.153732 17 16 0 -2.064061 -0.278472 -0.288812 18 1 0 -0.885859 2.047115 1.293816 19 1 0 -0.918446 -1.620535 1.867940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6581684 0.8118665 0.6890544 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 341.1172477123 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_OP_PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.006814 0.003969 0.003924 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.540449383226E-02 A.U. after 15 cycles NFock= 14 Conv=0.84D-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 0.000412002 -0.000175795 -0.000141166 2 6 -0.000624071 0.000148207 0.000254124 3 6 -0.000122871 -0.000216009 0.000004123 4 6 0.000157964 0.000060388 0.000018365 5 1 0.000001743 -0.000006249 0.000003993 6 1 -0.000043767 0.000073631 -0.000167233 7 6 0.000096627 0.000073872 -0.000101145 8 6 0.000060445 0.000031720 -0.000048903 9 1 -0.000012895 0.000017040 0.000004533 10 6 -0.000019311 -0.000083220 -0.000013310 11 6 -0.000065077 0.000065299 0.000064103 12 1 -0.000000371 0.000000699 0.000001358 13 1 -0.000000435 0.000000256 0.000002352 14 1 0.000000587 -0.000002524 0.000002284 15 8 -0.000048906 0.000256718 0.000026203 16 8 -0.000026769 -0.000139711 0.000144646 17 16 0.000345921 -0.000000362 0.000177787 18 1 -0.000017400 0.000016683 -0.000020829 19 1 -0.000093416 -0.000120643 -0.000211286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624071 RMS 0.000145437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001158796 RMS 0.000257588 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 --- -0.03663 0.00547 0.00694 0.00847 0.01071 Eigenvalues --- 0.01480 0.01690 0.01940 0.02252 0.02308 Eigenvalues --- 0.02495 0.02629 0.02822 0.03040 0.03214 Eigenvalues --- 0.03416 0.06139 0.07136 0.08022 0.08543 Eigenvalues --- 0.09360 0.10328 0.10784 0.10938 0.11150 Eigenvalues --- 0.11249 0.13471 0.14777 0.14928 0.16457 Eigenvalues --- 0.18585 0.22914 0.25359 0.26248 0.26342 Eigenvalues --- 0.26818 0.27245 0.27464 0.27962 0.28047 Eigenvalues --- 0.29900 0.40160 0.41250 0.43407 0.45630 Eigenvalues --- 0.49132 0.57937 0.64419 0.68087 0.70851 Eigenvalues --- 0.81886 Eigenvectors required to have negative eigenvalues: R9 D15 D1 D18 D2 1 0.71926 -0.30544 0.29289 -0.25611 0.22434 R19 R18 A29 R1 R4 1 0.17872 -0.14564 0.12941 -0.11487 0.10065 RFO step: Lambda0=2.825152616D-06 Lambda=-1.17000738D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00383492 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59644 0.00054 0.00000 0.00074 0.00074 2.59718 R2 2.04788 0.00011 0.00000 0.00006 0.00006 2.04794 R3 2.04583 0.00016 0.00000 0.00024 0.00024 2.04607 R4 2.76004 0.00012 0.00000 -0.00061 -0.00061 2.75943 R5 2.76035 -0.00007 0.00000 -0.00032 -0.00032 2.76003 R6 2.58545 0.00037 0.00000 0.00073 0.00073 2.58619 R7 2.75860 -0.00001 0.00000 -0.00034 -0.00034 2.75826 R8 2.04702 0.00002 0.00000 0.00011 0.00011 2.04713 R9 3.97987 0.00028 0.00000 -0.00771 -0.00771 3.97216 R10 2.04945 0.00002 0.00000 0.00006 0.00006 2.04950 R11 2.05906 0.00000 0.00000 -0.00002 -0.00002 2.05904 R12 2.55858 0.00004 0.00000 0.00021 0.00021 2.55878 R13 2.55774 0.00001 0.00000 0.00020 0.00020 2.55795 R14 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R15 2.73772 -0.00012 0.00000 -0.00026 -0.00026 2.73746 R16 2.05569 0.00000 0.00000 -0.00002 -0.00002 2.05567 R17 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06002 R18 2.74312 0.00016 0.00000 0.00066 0.00066 2.74378 R19 4.08153 0.00003 0.00000 -0.00013 -0.00013 4.08139 R20 2.69443 0.00020 0.00000 0.00016 0.00016 2.69459 A1 2.14341 -0.00006 0.00000 -0.00044 -0.00044 2.14297 A2 2.11806 -0.00005 0.00000 -0.00047 -0.00047 2.11759 A3 1.96319 0.00002 0.00000 -0.00030 -0.00030 1.96289 A4 2.12210 0.00027 0.00000 -0.00010 -0.00010 2.12201 A5 2.10224 -0.00023 0.00000 0.00002 0.00002 2.10226 A6 2.05198 -0.00002 0.00000 0.00010 0.00010 2.05208 A7 2.11236 0.00056 0.00000 0.00009 0.00009 2.11246 A8 2.06077 -0.00008 0.00000 0.00014 0.00014 2.06092 A9 2.10328 -0.00046 0.00000 -0.00016 -0.00016 2.10313 A10 2.13313 -0.00009 0.00000 -0.00030 -0.00030 2.13284 A11 1.70260 0.00116 0.00000 0.00227 0.00227 1.70487 A12 2.16448 -0.00010 0.00000 -0.00045 -0.00045 2.16403 A13 1.75046 -0.00085 0.00000 -0.00294 -0.00294 1.74752 A14 1.97833 0.00015 0.00000 0.00038 0.00038 1.97871 A15 2.04261 -0.00003 0.00000 0.00015 0.00015 2.04276 A16 2.12237 0.00007 0.00000 -0.00007 -0.00007 2.12230 A17 2.11820 -0.00004 0.00000 -0.00008 -0.00008 2.11813 A18 2.12383 0.00008 0.00000 -0.00009 -0.00009 2.12374 A19 2.04128 -0.00004 0.00000 0.00018 0.00018 2.04146 A20 2.11803 -0.00004 0.00000 -0.00009 -0.00009 2.11793 A21 2.09832 -0.00002 0.00000 -0.00007 -0.00007 2.09825 A22 2.12736 0.00001 0.00000 -0.00006 -0.00006 2.12730 A23 2.05748 0.00001 0.00000 0.00013 0.00013 2.05761 A24 2.10865 -0.00002 0.00000 -0.00004 -0.00004 2.10861 A25 2.12101 0.00001 0.00000 -0.00007 -0.00007 2.12094 A26 2.05352 0.00001 0.00000 0.00011 0.00011 2.05362 A27 2.11724 0.00077 0.00000 0.00102 0.00101 2.11825 A28 1.98596 0.00053 0.00000 0.00121 0.00121 1.98718 A29 2.27727 -0.00005 0.00000 -0.00055 -0.00055 2.27672 D1 -0.47119 -0.00004 0.00000 -0.00163 -0.00163 -0.47282 D2 2.79910 -0.00022 0.00000 -0.00182 -0.00182 2.79728 D3 3.05854 0.00027 0.00000 0.00228 0.00228 3.06082 D4 0.04564 0.00009 0.00000 0.00209 0.00209 0.04773 D5 0.01998 -0.00014 0.00000 0.00224 0.00224 0.02222 D6 -2.99750 -0.00026 0.00000 0.00155 0.00155 -2.99595 D7 3.03643 0.00002 0.00000 0.00242 0.00242 3.03886 D8 0.01895 -0.00011 0.00000 0.00174 0.00174 0.02069 D9 -0.12119 0.00017 0.00000 -0.00081 -0.00081 -0.12200 D10 3.02204 0.00021 0.00000 -0.00101 -0.00101 3.02103 D11 -3.13914 -0.00002 0.00000 -0.00098 -0.00098 -3.14012 D12 0.00409 0.00001 0.00000 -0.00118 -0.00118 0.00291 D13 -2.90512 -0.00044 0.00000 -0.00058 -0.00058 -2.90569 D14 -1.03317 -0.00070 0.00000 -0.00270 -0.00270 -1.03587 D15 0.37417 -0.00007 0.00000 0.00284 0.00284 0.37701 D16 0.10936 -0.00029 0.00000 0.00015 0.00015 0.10950 D17 1.98131 -0.00055 0.00000 -0.00198 -0.00198 1.97933 D18 -2.89455 0.00008 0.00000 0.00357 0.00357 -2.89098 D19 -0.03308 0.00013 0.00000 -0.00129 -0.00129 -0.03437 D20 3.11910 0.00009 0.00000 -0.00112 -0.00112 3.11799 D21 -3.05124 -0.00006 0.00000 -0.00199 -0.00199 -3.05323 D22 0.10095 -0.00011 0.00000 -0.00182 -0.00182 0.09913 D23 0.69859 -0.00003 0.00000 -0.00190 -0.00189 0.69670 D24 2.87675 -0.00001 0.00000 -0.00235 -0.00235 2.87441 D25 -0.01482 0.00006 0.00000 0.00008 0.00008 -0.01474 D26 3.13215 0.00000 0.00000 0.00008 0.00008 3.13223 D27 3.12848 0.00010 0.00000 -0.00013 -0.00013 3.12835 D28 -0.00774 0.00004 0.00000 -0.00012 -0.00012 -0.00786 D29 0.02325 -0.00006 0.00000 0.00018 0.00018 0.02343 D30 -3.12604 -0.00004 0.00000 0.00018 0.00018 -3.12586 D31 -3.12940 -0.00002 0.00000 0.00000 0.00000 -3.12940 D32 0.00450 0.00000 0.00000 0.00000 0.00000 0.00450 D33 0.00116 -0.00004 0.00000 0.00045 0.00045 0.00161 D34 3.13758 0.00002 0.00000 0.00044 0.00044 3.13802 D35 -3.13304 -0.00005 0.00000 0.00045 0.00045 -3.13259 D36 0.00338 0.00001 0.00000 0.00045 0.00045 0.00382 D37 -1.78337 0.00004 0.00000 0.00248 0.00248 -1.78089 D38 -2.34565 -0.00008 0.00000 0.00158 0.00158 -2.34407 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.014554 0.001800 NO RMS Displacement 0.003833 0.001200 NO Predicted change in Energy=-4.437336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652837 -0.646145 -1.556327 2 6 0 -0.504662 -0.343084 -0.880132 3 6 0 -0.757229 0.997353 -0.358889 4 6 0 0.143694 2.009779 -0.549321 5 1 0 -1.252856 -2.394042 -0.914754 6 1 0 1.220695 0.093547 -2.108463 7 6 0 -1.450424 -1.396966 -0.522286 8 6 0 -1.918427 1.191550 0.503878 9 1 0 0.088762 2.942233 -0.000653 10 6 0 -2.769165 0.178224 0.789650 11 6 0 -2.526724 -1.148429 0.260822 12 1 0 -2.077005 2.194487 0.901215 13 1 0 -3.643509 0.322629 1.420530 14 1 0 -3.236533 -1.934125 0.520054 15 8 0 1.783109 1.111511 0.411794 16 8 0 1.814461 -1.397078 1.142284 17 16 0 2.064773 -0.304798 0.260520 18 1 0 0.891401 2.016246 -1.334906 19 1 0 0.869508 -1.657547 -1.876372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374369 0.000000 3 C 2.474517 1.460225 0.000000 4 C 2.885692 2.462878 1.368551 0.000000 5 H 2.664287 2.183442 3.472202 4.634385 0.000000 6 H 1.083726 2.162475 2.791068 2.694958 3.705603 7 C 2.461033 1.460544 2.497996 3.761364 1.089598 8 C 3.772660 2.503860 1.459609 2.455823 3.913050 9 H 3.951551 3.452382 2.150951 1.083293 5.577754 10 C 4.230046 2.861452 2.457234 3.692179 3.438129 11 C 3.696476 2.457457 2.849480 4.214468 2.134542 12 H 4.643355 3.476310 2.182384 2.658886 5.003155 13 H 5.315900 3.948238 3.457195 4.590174 4.306864 14 H 4.593196 3.457607 3.938661 5.303194 2.491018 15 O 2.870604 3.003134 2.657123 2.101977 4.823454 16 O 3.032453 3.252599 3.821049 4.154475 3.825412 17 S 2.326158 2.811503 3.169064 3.115069 4.093027 18 H 2.682213 2.778893 2.169961 1.084551 4.921890 19 H 1.082732 2.146776 3.463744 3.967007 2.443678 6 7 8 9 10 6 H 0.000000 7 C 3.445644 0.000000 8 C 4.228950 2.823553 0.000000 9 H 3.720100 4.633556 2.710766 0.000000 10 C 4.932059 2.437515 1.353607 4.053649 0.000000 11 C 4.604255 1.354050 2.429938 4.862371 1.448600 12 H 4.934261 3.913757 1.090371 2.462324 2.134678 13 H 6.013880 3.397229 2.138033 4.776184 1.087815 14 H 5.557646 2.136632 3.392271 5.925165 2.180167 15 O 2.775654 4.197701 3.703545 2.528332 4.662295 16 O 3.625173 3.664733 4.587266 4.807697 4.859584 17 S 2.546218 3.763274 4.261943 3.809992 4.886742 18 H 2.098474 4.218354 3.457800 1.811605 4.614304 19 H 1.800980 2.698802 4.642792 5.028504 4.870079 11 12 13 14 15 11 C 0.000000 12 H 3.433284 0.000000 13 H 2.180858 2.495491 0.000000 14 H 1.090113 4.305255 2.463621 0.000000 15 O 4.868755 4.038917 5.575667 5.872343 0.000000 16 O 4.436743 5.301034 5.729245 5.117434 2.612971 17 S 4.668357 4.879677 5.858650 5.552108 1.451947 18 H 4.923931 3.720678 5.570114 6.007174 2.159780 19 H 4.044897 5.588836 5.929417 4.762239 3.706487 16 17 18 19 16 O 0.000000 17 S 1.425917 0.000000 18 H 4.317325 3.051137 0.000000 19 H 3.173809 2.797301 3.713545 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 -0.677854 -0.622132 1.545839 2 6 0 0.490194 -0.335731 0.880612 3 6 0 0.762197 0.998215 0.352541 4 6 0 -0.130493 2.021033 0.525400 5 1 0 1.217104 -2.393803 0.938599 6 1 0 -1.244353 0.127291 2.086122 7 6 0 1.429182 -1.401688 0.541163 8 6 0 1.934938 1.174346 -0.498409 9 1 0 -0.059935 2.948814 -0.029370 10 6 0 2.778513 0.150430 -0.767161 11 6 0 2.516690 -1.169778 -0.231492 12 1 0 2.108144 2.172679 -0.901199 13 1 0 3.661319 0.281372 -1.389133 14 1 0 3.221362 -1.964468 -0.476955 15 8 0 -1.768021 1.132242 -0.447669 16 8 0 -1.816603 -1.381224 -1.160228 17 16 0 -2.065725 -0.280006 -0.289312 18 1 0 -0.886887 2.040819 1.302400 19 1 0 -0.908362 -1.628913 1.870747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577307 0.8105755 0.6888512 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 341.0593878323 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_OP_PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001325 -0.000427 -0.000894 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.540815645905E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 -0.000026570 0.000014290 -0.000025668 2 6 0.000049385 -0.000006653 0.000031182 3 6 -0.000012478 0.000019023 -0.000002767 4 6 0.000036707 -0.000017476 0.000014739 5 1 0.000000131 0.000001094 -0.000000850 6 1 0.000029831 -0.000006147 0.000039898 7 6 -0.000001736 -0.000005492 0.000008631 8 6 0.000003298 -0.000003792 0.000006010 9 1 0.000003435 -0.000001954 -0.000001777 10 6 -0.000000148 0.000000040 0.000001125 11 6 -0.000000895 -0.000000763 -0.000002944 12 1 0.000000341 0.000000317 0.000000065 13 1 -0.000000399 -0.000000371 -0.000000433 14 1 0.000000034 0.000000302 0.000001058 15 8 -0.000051557 0.000017649 -0.000034024 16 8 0.000003791 0.000009105 -0.000020108 17 16 -0.000070253 -0.000030870 -0.000059587 18 1 0.000005024 -0.000003001 0.000006013 19 1 0.000032057 0.000014699 0.000039436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070253 RMS 0.000021796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000297644 RMS 0.000061872 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 --- -0.05710 0.00449 0.00696 0.00845 0.01070 Eigenvalues --- 0.01486 0.01710 0.01943 0.02253 0.02306 Eigenvalues --- 0.02512 0.02622 0.02827 0.03039 0.03213 Eigenvalues --- 0.03410 0.06148 0.07206 0.08045 0.08544 Eigenvalues --- 0.09394 0.10328 0.10784 0.10938 0.11150 Eigenvalues --- 0.11249 0.13477 0.14777 0.14934 0.16458 Eigenvalues --- 0.18594 0.23181 0.25712 0.26248 0.26386 Eigenvalues --- 0.26831 0.27245 0.27476 0.27974 0.28048 Eigenvalues --- 0.30432 0.40169 0.41311 0.43733 0.45634 Eigenvalues --- 0.49299 0.58533 0.64419 0.68098 0.70886 Eigenvalues --- 0.82963 Eigenvectors required to have negative eigenvalues: R9 D15 D1 D18 D2 1 0.72028 -0.29712 0.26338 -0.25885 0.20053 R18 R19 D6 A29 R1 1 -0.15027 0.14407 -0.12835 0.11933 -0.11879 RFO step: Lambda0=4.941347224D-07 Lambda=-7.13717068D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090552 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59718 0.00000 0.00000 -0.00011 -0.00011 2.59707 R2 2.04794 -0.00001 0.00000 0.00000 0.00000 2.04794 R3 2.04607 -0.00002 0.00000 -0.00004 -0.00004 2.04603 R4 2.75943 -0.00004 0.00000 0.00015 0.00015 2.75958 R5 2.76003 0.00000 0.00000 0.00006 0.00006 2.76008 R6 2.58619 -0.00005 0.00000 -0.00015 -0.00015 2.58604 R7 2.75826 -0.00001 0.00000 0.00007 0.00007 2.75833 R8 2.04713 0.00000 0.00000 -0.00003 -0.00003 2.04710 R9 3.97216 -0.00013 0.00000 0.00149 0.00149 3.97365 R10 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04949 R11 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R12 2.55878 0.00001 0.00000 -0.00004 -0.00004 2.55875 R13 2.55795 0.00001 0.00000 -0.00004 -0.00004 2.55791 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 2.73746 0.00001 0.00000 0.00005 0.00005 2.73751 R16 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R17 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R18 2.74378 0.00002 0.00000 -0.00017 -0.00017 2.74361 R19 4.08139 -0.00002 0.00000 -0.00013 -0.00013 4.08126 R20 2.69459 -0.00002 0.00000 -0.00006 -0.00006 2.69453 A1 2.14297 0.00002 0.00000 0.00018 0.00018 2.14315 A2 2.11759 0.00002 0.00000 0.00023 0.00023 2.11782 A3 1.96289 -0.00001 0.00000 0.00011 0.00011 1.96300 A4 2.12201 -0.00007 0.00000 0.00007 0.00007 2.12207 A5 2.10226 0.00006 0.00000 -0.00002 -0.00002 2.10224 A6 2.05208 0.00001 0.00000 -0.00002 -0.00002 2.05206 A7 2.11246 -0.00014 0.00000 -0.00003 -0.00003 2.11243 A8 2.06092 0.00002 0.00000 -0.00004 -0.00004 2.06088 A9 2.10313 0.00012 0.00000 0.00005 0.00005 2.10317 A10 2.13284 0.00002 0.00000 0.00008 0.00008 2.13292 A11 1.70487 -0.00030 0.00000 -0.00053 -0.00053 1.70434 A12 2.16403 0.00002 0.00000 0.00011 0.00011 2.16414 A13 1.74752 0.00021 0.00000 0.00067 0.00067 1.74819 A14 1.97871 -0.00004 0.00000 -0.00011 -0.00011 1.97860 A15 2.04276 0.00001 0.00000 -0.00003 -0.00003 2.04272 A16 2.12230 -0.00001 0.00000 0.00002 0.00002 2.12232 A17 2.11813 0.00001 0.00000 0.00001 0.00001 2.11814 A18 2.12374 -0.00002 0.00000 0.00002 0.00002 2.12376 A19 2.04146 0.00001 0.00000 -0.00004 -0.00004 2.04142 A20 2.11793 0.00001 0.00000 0.00002 0.00002 2.11795 A21 2.09825 0.00000 0.00000 0.00002 0.00002 2.09827 A22 2.12730 0.00000 0.00000 0.00001 0.00001 2.12732 A23 2.05761 0.00000 0.00000 -0.00003 -0.00003 2.05758 A24 2.10861 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12094 0.00000 0.00000 0.00002 0.00002 2.12096 A26 2.05362 0.00000 0.00000 -0.00002 -0.00002 2.05360 A27 2.11825 -0.00018 0.00000 -0.00008 -0.00008 2.11818 A28 1.98718 -0.00013 0.00000 -0.00040 -0.00040 1.98678 A29 2.27672 0.00002 0.00000 0.00037 0.00037 2.27709 D1 -0.47282 0.00002 0.00000 0.00144 0.00144 -0.47138 D2 2.79728 0.00006 0.00000 0.00121 0.00121 2.79849 D3 3.06082 -0.00006 0.00000 -0.00023 -0.00023 3.06059 D4 0.04773 -0.00002 0.00000 -0.00045 -0.00045 0.04728 D5 0.02222 0.00003 0.00000 -0.00098 -0.00098 0.02124 D6 -2.99595 0.00006 0.00000 -0.00082 -0.00082 -2.99677 D7 3.03886 0.00000 0.00000 -0.00076 -0.00076 3.03810 D8 0.02069 0.00003 0.00000 -0.00060 -0.00060 0.02009 D9 -0.12200 -0.00004 0.00000 0.00058 0.00058 -0.12142 D10 3.02103 -0.00005 0.00000 0.00058 0.00058 3.02162 D11 -3.14012 0.00000 0.00000 0.00036 0.00036 -3.13976 D12 0.00291 -0.00001 0.00000 0.00036 0.00036 0.00327 D13 -2.90569 0.00011 0.00000 -0.00014 -0.00014 -2.90583 D14 -1.03587 0.00016 0.00000 0.00035 0.00035 -1.03552 D15 0.37701 0.00002 0.00000 -0.00088 -0.00088 0.37613 D16 0.10950 0.00007 0.00000 -0.00031 -0.00031 0.10920 D17 1.97933 0.00012 0.00000 0.00018 0.00018 1.97951 D18 -2.89098 -0.00001 0.00000 -0.00105 -0.00105 -2.89203 D19 -0.03437 -0.00003 0.00000 0.00048 0.00048 -0.03390 D20 3.11799 -0.00002 0.00000 0.00044 0.00044 3.11843 D21 -3.05323 0.00002 0.00000 0.00064 0.00064 -3.05259 D22 0.09913 0.00003 0.00000 0.00061 0.00061 0.09974 D23 0.69670 0.00001 0.00000 0.00098 0.00098 0.69767 D24 2.87441 0.00000 0.00000 0.00109 0.00109 2.87550 D25 -0.01474 -0.00001 0.00000 0.00003 0.00003 -0.01472 D26 3.13223 0.00000 0.00000 0.00005 0.00005 3.13228 D27 3.12835 -0.00002 0.00000 0.00003 0.00003 3.12839 D28 -0.00786 -0.00001 0.00000 0.00006 0.00006 -0.00780 D29 0.02343 0.00001 0.00000 -0.00009 -0.00009 0.02334 D30 -3.12586 0.00001 0.00000 -0.00006 -0.00006 -3.12591 D31 -3.12940 0.00000 0.00000 -0.00005 -0.00005 -3.12945 D32 0.00450 0.00000 0.00000 -0.00002 -0.00002 0.00448 D33 0.00161 0.00001 0.00000 -0.00017 -0.00017 0.00144 D34 3.13802 -0.00001 0.00000 -0.00020 -0.00020 3.13783 D35 -3.13259 0.00001 0.00000 -0.00020 -0.00020 -3.13279 D36 0.00382 0.00000 0.00000 -0.00023 -0.00023 0.00360 D37 -1.78089 -0.00001 0.00000 -0.00117 -0.00117 -1.78206 D38 -2.34407 0.00002 0.00000 -0.00092 -0.00092 -2.34499 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.003540 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-1.097890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652627 -0.645736 -1.556710 2 6 0 -0.504585 -0.342843 -0.880070 3 6 0 -0.757433 0.997730 -0.359087 4 6 0 0.143503 2.010080 -0.549293 5 1 0 -1.251992 -2.394113 -0.913637 6 1 0 1.220790 0.094091 -2.108351 7 6 0 -1.449957 -1.396923 -0.521653 8 6 0 -1.918919 1.191913 0.503354 9 1 0 0.088334 2.942681 -0.000925 10 6 0 -2.769311 0.178428 0.789492 11 6 0 -2.526326 -1.148423 0.261341 12 1 0 -2.077932 2.195003 0.900136 13 1 0 -3.643818 0.322809 1.420158 14 1 0 -3.235802 -1.934268 0.521031 15 8 0 1.782733 1.110448 0.412584 16 8 0 1.814593 -1.398951 1.140677 17 16 0 2.064343 -0.305649 0.260074 18 1 0 0.892073 2.016182 -1.334046 19 1 0 0.869782 -1.657114 -1.876434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374310 0.000000 3 C 2.474581 1.460305 0.000000 4 C 2.885733 2.462859 1.368472 0.000000 5 H 2.664196 2.183450 3.472279 4.634336 0.000000 6 H 1.083725 2.162523 2.791031 2.694851 3.705827 7 C 2.460993 1.460574 2.498076 3.761323 1.089601 8 C 3.772753 2.503932 1.459644 2.455819 3.913086 9 H 3.951662 3.452407 2.150915 1.083280 5.577714 10 C 4.230080 2.861493 2.457264 3.692125 3.438150 11 C 3.696451 2.457481 2.849542 4.214411 2.134536 12 H 4.643473 3.476379 2.182388 2.658912 5.003193 13 H 5.315944 3.948281 3.457231 4.590144 4.306866 14 H 4.593169 3.457638 3.938722 5.303129 2.491030 15 O 2.870442 3.002471 2.657184 2.102765 4.821863 16 O 3.032061 3.252287 3.822132 4.155723 3.822891 17 S 2.325791 2.810819 3.169318 3.115654 4.091131 18 H 2.681925 2.778803 2.169945 1.084542 4.921836 19 H 1.082712 2.146843 3.463866 3.967001 2.443782 6 7 8 9 10 6 H 0.000000 7 C 3.445812 0.000000 8 C 4.228946 2.823586 0.000000 9 H 3.719968 4.633536 2.710820 0.000000 10 C 4.932090 2.437525 1.353586 4.053640 0.000000 11 C 4.604363 1.354031 2.429957 4.862342 1.448627 12 H 4.934206 3.913792 1.090371 2.462446 2.134672 13 H 6.013908 3.397224 2.138025 4.776208 1.087817 14 H 5.557796 2.136626 3.392271 5.925112 2.180176 15 O 2.775585 4.196426 3.703661 2.529636 4.661742 16 O 3.624633 3.663418 4.588885 4.809677 4.860415 17 S 2.545744 3.761952 4.262423 3.811086 4.886597 18 H 2.098103 4.218338 3.457909 1.811521 4.614379 19 H 1.801031 2.698948 4.642973 5.028549 4.870254 11 12 13 14 15 11 C 0.000000 12 H 3.433310 0.000000 13 H 2.180865 2.495502 0.000000 14 H 1.090113 4.305260 2.463596 0.000000 15 O 4.867583 4.039641 5.575217 5.870924 0.000000 16 O 4.436166 5.303406 5.730341 5.116347 2.613086 17 S 4.667388 4.880715 5.858656 5.550858 1.451858 18 H 4.923966 3.720816 5.570230 6.007222 2.159709 19 H 4.045046 5.589021 5.929604 4.762402 3.705736 16 17 18 19 16 O 0.000000 17 S 1.425885 0.000000 18 H 4.317225 3.050628 0.000000 19 H 3.172109 2.796086 3.713191 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 -0.678408 -0.620472 1.546182 2 6 0 0.489652 -0.335215 0.880606 3 6 0 0.762866 0.998505 0.352366 4 6 0 -0.129219 2.021870 0.524479 5 1 0 1.214473 -2.394037 0.938395 6 1 0 -1.244825 0.129636 2.085599 7 6 0 1.427638 -1.402085 0.541127 8 6 0 1.936149 1.173576 -0.498115 9 1 0 -0.057743 2.949554 -0.030308 10 6 0 2.778780 0.148872 -0.766724 11 6 0 2.515493 -1.171176 -0.231307 12 1 0 2.110485 2.171806 -0.900673 13 1 0 3.661936 0.279009 -1.388373 14 1 0 3.219376 -1.966548 -0.476825 15 8 0 -1.766961 1.132393 -0.449302 16 8 0 -1.817551 -1.382084 -1.158573 17 16 0 -2.065540 -0.279389 -0.289256 18 1 0 -0.886591 2.042050 1.300502 19 1 0 -0.910088 -1.626964 1.871084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576099 0.8107467 0.6888389 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 341.0626116896 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_OP_PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000293 0.000045 0.000245 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = -0.540825029964E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 0.000003421 0.000001849 0.000010253 2 6 0.000006499 -0.000001338 -0.000000484 3 6 -0.000002021 0.000002548 -0.000000501 4 6 0.000009793 -0.000007064 0.000003532 5 1 -0.000000703 0.000000298 -0.000000975 6 1 0.000000924 -0.000001652 0.000002292 7 6 -0.000001576 -0.000000687 -0.000000338 8 6 0.000000662 -0.000000054 0.000000991 9 1 0.000000058 -0.000001125 0.000001857 10 6 -0.000001156 0.000000833 -0.000001441 11 6 0.000001150 -0.000000653 0.000000844 12 1 0.000001024 -0.000000524 0.000001730 13 1 0.000000295 -0.000000025 0.000000341 14 1 -0.000000328 0.000000117 -0.000000581 15 8 -0.000009348 0.000005302 -0.000010814 16 8 -0.000002501 0.000001713 -0.000004058 17 16 -0.000005152 -0.000004047 -0.000002837 18 1 -0.000002770 0.000001553 -0.000002055 19 1 0.000001731 0.000002956 0.000002244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010814 RMS 0.000003517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034255 RMS 0.000007676 Search for a saddle point. Step number 4 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 4 ITU= 0 0 0 0 Eigenvalues --- -0.04949 0.00569 0.00697 0.00846 0.01072 Eigenvalues --- 0.01490 0.01737 0.01953 0.02261 0.02305 Eigenvalues --- 0.02577 0.02681 0.02883 0.03041 0.03234 Eigenvalues --- 0.03408 0.06147 0.07195 0.08045 0.08544 Eigenvalues --- 0.09392 0.10328 0.10784 0.10938 0.11150 Eigenvalues --- 0.11249 0.13476 0.14777 0.14933 0.16459 Eigenvalues --- 0.18595 0.23140 0.25655 0.26248 0.26376 Eigenvalues --- 0.26827 0.27245 0.27473 0.27973 0.28048 Eigenvalues --- 0.30320 0.40170 0.41309 0.43699 0.45630 Eigenvalues --- 0.49286 0.58504 0.64419 0.68101 0.70884 Eigenvalues --- 0.82986 Eigenvectors required to have negative eigenvalues: R9 D15 D18 D1 D2 1 0.73407 -0.30008 -0.25820 0.25747 0.19812 R19 R18 A29 R1 D4 1 0.15947 -0.15049 0.12211 -0.11885 -0.11304 RFO step: Lambda0=1.706013517D-08 Lambda=-1.75734420D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023453 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59707 0.00000 0.00000 -0.00005 -0.00005 2.59702 R2 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R3 2.04603 0.00000 0.00000 -0.00001 -0.00001 2.04602 R4 2.75958 -0.00001 0.00000 0.00005 0.00005 2.75963 R5 2.76008 0.00000 0.00000 0.00002 0.00002 2.76011 R6 2.58604 -0.00001 0.00000 -0.00006 -0.00006 2.58598 R7 2.75833 0.00000 0.00000 0.00002 0.00002 2.75835 R8 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R9 3.97365 -0.00002 0.00000 0.00049 0.00049 3.97414 R10 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.55875 0.00000 0.00000 -0.00001 -0.00001 2.55873 R13 2.55791 0.00000 0.00000 -0.00001 -0.00001 2.55789 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 2.73751 0.00000 0.00000 0.00002 0.00002 2.73753 R16 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R17 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.74361 0.00000 0.00000 -0.00006 -0.00006 2.74355 R19 4.08126 0.00000 0.00000 0.00024 0.00024 4.08150 R20 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 A1 2.14315 0.00000 0.00000 0.00004 0.00004 2.14319 A2 2.11782 0.00000 0.00000 0.00004 0.00004 2.11786 A3 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A4 2.12207 -0.00001 0.00000 0.00001 0.00001 2.12208 A5 2.10224 0.00001 0.00000 0.00001 0.00001 2.10224 A6 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A7 2.11243 -0.00002 0.00000 0.00002 0.00002 2.11244 A8 2.06088 0.00000 0.00000 -0.00002 -0.00002 2.06087 A9 2.10317 0.00001 0.00000 0.00000 0.00000 2.10317 A10 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A11 1.70434 -0.00003 0.00000 -0.00007 -0.00007 1.70427 A12 2.16414 0.00000 0.00000 0.00001 0.00001 2.16416 A13 1.74819 0.00002 0.00000 0.00001 0.00001 1.74820 A14 1.97860 0.00000 0.00000 0.00000 0.00000 1.97859 A15 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A16 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A17 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A18 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A19 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A20 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A21 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A22 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A23 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A24 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12096 0.00000 0.00000 0.00001 0.00001 2.12096 A26 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A27 2.11818 -0.00002 0.00000 0.00001 0.00001 2.11818 A28 1.98678 -0.00001 0.00000 0.00019 0.00019 1.98696 A29 2.27709 0.00000 0.00000 0.00006 0.00006 2.27715 D1 -0.47138 0.00000 0.00000 0.00020 0.00020 -0.47118 D2 2.79849 0.00000 0.00000 0.00014 0.00014 2.79863 D3 3.06059 0.00000 0.00000 -0.00006 -0.00006 3.06053 D4 0.04728 0.00000 0.00000 -0.00011 -0.00011 0.04716 D5 0.02124 0.00001 0.00000 0.00026 0.00026 0.02150 D6 -2.99677 0.00001 0.00000 0.00024 0.00024 -2.99653 D7 3.03810 0.00000 0.00000 0.00031 0.00031 3.03841 D8 0.02009 0.00001 0.00000 0.00029 0.00029 0.02038 D9 -0.12142 -0.00001 0.00000 -0.00016 -0.00016 -0.12158 D10 3.02162 -0.00001 0.00000 -0.00014 -0.00014 3.02148 D11 -3.13976 0.00000 0.00000 -0.00021 -0.00021 -3.13998 D12 0.00327 0.00000 0.00000 -0.00019 -0.00019 0.00308 D13 -2.90583 0.00001 0.00000 -0.00005 -0.00005 -2.90588 D14 -1.03552 0.00002 0.00000 -0.00009 -0.00009 -1.03560 D15 0.37613 0.00001 0.00000 -0.00025 -0.00025 0.37588 D16 0.10920 0.00001 0.00000 -0.00003 -0.00003 0.10917 D17 1.97951 0.00001 0.00000 -0.00006 -0.00006 1.97945 D18 -2.89203 0.00000 0.00000 -0.00022 -0.00022 -2.89225 D19 -0.03390 -0.00001 0.00000 -0.00020 -0.00020 -0.03410 D20 3.11843 0.00000 0.00000 -0.00022 -0.00022 3.11821 D21 -3.05259 0.00000 0.00000 -0.00023 -0.00023 -3.05282 D22 0.09974 0.00000 0.00000 -0.00025 -0.00025 0.09949 D23 0.69767 0.00000 0.00000 -0.00034 -0.00034 0.69733 D24 2.87550 0.00000 0.00000 -0.00035 -0.00035 2.87515 D25 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D26 3.13228 0.00000 0.00000 -0.00001 -0.00001 3.13227 D27 3.12839 0.00000 0.00000 0.00002 0.00002 3.12840 D28 -0.00780 0.00000 0.00000 0.00001 0.00001 -0.00779 D29 0.02334 0.00000 0.00000 0.00001 0.00001 0.02335 D30 -3.12591 0.00000 0.00000 -0.00001 -0.00001 -3.12592 D31 -3.12945 0.00000 0.00000 0.00003 0.00003 -3.12942 D32 0.00448 0.00000 0.00000 0.00001 0.00001 0.00449 D33 0.00144 0.00000 0.00000 0.00010 0.00010 0.00154 D34 3.13783 0.00000 0.00000 0.00011 0.00011 3.13794 D35 -3.13279 0.00000 0.00000 0.00011 0.00011 -3.13268 D36 0.00360 0.00000 0.00000 0.00012 0.00012 0.00372 D37 -1.78206 0.00000 0.00000 0.00046 0.00046 -1.78160 D38 -2.34499 0.00000 0.00000 0.00043 0.00043 -2.34456 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-2.566461D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0837 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4606 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3685 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4596 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,15) 2.1028 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R12 R(7,11) 1.354 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4519 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1597 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.7932 -DE/DX = 0.0 ! ! A2 A(2,1,19) 121.3422 -DE/DX = 0.0 ! ! A3 A(6,1,19) 112.4718 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5857 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4493 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5743 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0331 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.0798 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.5029 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.2071 -DE/DX = 0.0 ! ! A11 A(3,4,15) 97.6516 -DE/DX = 0.0 ! ! A12 A(3,4,18) 123.9963 -DE/DX = 0.0 ! ! A13 A(9,4,15) 100.164 -DE/DX = 0.0 ! ! A14 A(9,4,18) 113.3653 -DE/DX = 0.0 ! ! A15 A(2,7,5) 117.0394 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3605 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6827 -DE/DX = 0.0 ! ! A19 A(3,8,12) 116.9646 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3497 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.2218 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.8863 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.8905 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.8149 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.5218 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.6626 -DE/DX = 0.0 ! ! A27 A(4,15,17) 121.3625 -DE/DX = 0.0 ! ! A28 A(17,15,18) 113.8338 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.4677 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -27.008 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 160.3417 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 175.359 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 2.7087 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 1.2171 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -171.7021 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 174.0702 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 1.151 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -6.957 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 173.1259 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.8953 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.1876 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -166.4918 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -59.3309 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) 21.5506 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 6.2565 -DE/DX = 0.0 ! ! D17 D(8,3,4,15) 113.4174 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -165.7011 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) -1.9421 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) 178.6729 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -174.9004 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) 5.7146 -DE/DX = 0.0 ! ! D23 D(3,4,15,17) 39.9737 -DE/DX = 0.0 ! ! D24 D(9,4,15,17) 164.7538 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -0.8432 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 179.4666 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.2433 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.447 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 1.3373 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -179.1017 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.3045 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.2565 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) 0.0824 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.7843 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.4958 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 0.206 -DE/DX = 0.0 ! ! D37 D(4,15,17,16) -102.1044 -DE/DX = 0.0 ! ! D38 D(18,15,17,16) -134.3581 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652627 -0.645736 -1.556710 2 6 0 -0.504585 -0.342843 -0.880070 3 6 0 -0.757433 0.997730 -0.359087 4 6 0 0.143503 2.010080 -0.549293 5 1 0 -1.251992 -2.394113 -0.913637 6 1 0 1.220790 0.094091 -2.108351 7 6 0 -1.449957 -1.396923 -0.521653 8 6 0 -1.918919 1.191913 0.503354 9 1 0 0.088334 2.942681 -0.000925 10 6 0 -2.769311 0.178428 0.789492 11 6 0 -2.526326 -1.148423 0.261341 12 1 0 -2.077932 2.195003 0.900136 13 1 0 -3.643818 0.322809 1.420158 14 1 0 -3.235802 -1.934268 0.521031 15 8 0 1.782733 1.110448 0.412584 16 8 0 1.814593 -1.398951 1.140677 17 16 0 2.064343 -0.305649 0.260074 18 1 0 0.892073 2.016182 -1.334046 19 1 0 0.869782 -1.657114 -1.876434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374310 0.000000 3 C 2.474581 1.460305 0.000000 4 C 2.885733 2.462859 1.368472 0.000000 5 H 2.664196 2.183450 3.472279 4.634336 0.000000 6 H 1.083725 2.162523 2.791031 2.694851 3.705827 7 C 2.460993 1.460574 2.498076 3.761323 1.089601 8 C 3.772753 2.503932 1.459644 2.455819 3.913086 9 H 3.951662 3.452407 2.150915 1.083280 5.577714 10 C 4.230080 2.861493 2.457264 3.692125 3.438150 11 C 3.696451 2.457481 2.849542 4.214411 2.134536 12 H 4.643473 3.476379 2.182388 2.658912 5.003193 13 H 5.315944 3.948281 3.457231 4.590144 4.306866 14 H 4.593169 3.457638 3.938722 5.303129 2.491030 15 O 2.870442 3.002471 2.657184 2.102765 4.821863 16 O 3.032061 3.252287 3.822132 4.155723 3.822891 17 S 2.325791 2.810819 3.169318 3.115654 4.091131 18 H 2.681925 2.778803 2.169945 1.084542 4.921836 19 H 1.082712 2.146843 3.463866 3.967001 2.443782 6 7 8 9 10 6 H 0.000000 7 C 3.445812 0.000000 8 C 4.228946 2.823586 0.000000 9 H 3.719968 4.633536 2.710820 0.000000 10 C 4.932090 2.437525 1.353586 4.053640 0.000000 11 C 4.604363 1.354031 2.429957 4.862342 1.448627 12 H 4.934206 3.913792 1.090371 2.462446 2.134672 13 H 6.013908 3.397224 2.138025 4.776208 1.087817 14 H 5.557796 2.136626 3.392271 5.925112 2.180176 15 O 2.775585 4.196426 3.703661 2.529636 4.661742 16 O 3.624633 3.663418 4.588885 4.809677 4.860415 17 S 2.545744 3.761952 4.262423 3.811086 4.886597 18 H 2.098103 4.218338 3.457909 1.811521 4.614379 19 H 1.801031 2.698948 4.642973 5.028549 4.870254 11 12 13 14 15 11 C 0.000000 12 H 3.433310 0.000000 13 H 2.180865 2.495502 0.000000 14 H 1.090113 4.305260 2.463596 0.000000 15 O 4.867583 4.039641 5.575217 5.870924 0.000000 16 O 4.436166 5.303406 5.730341 5.116347 2.613086 17 S 4.667388 4.880715 5.858656 5.550858 1.451858 18 H 4.923966 3.720816 5.570230 6.007222 2.159709 19 H 4.045046 5.589021 5.929604 4.762402 3.705736 16 17 18 19 16 O 0.000000 17 S 1.425885 0.000000 18 H 4.317225 3.050628 0.000000 19 H 3.172109 2.796086 3.713191 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 -0.678408 -0.620472 1.546182 2 6 0 0.489652 -0.335215 0.880606 3 6 0 0.762866 0.998505 0.352366 4 6 0 -0.129219 2.021870 0.524479 5 1 0 1.214473 -2.394037 0.938395 6 1 0 -1.244825 0.129636 2.085599 7 6 0 1.427638 -1.402085 0.541127 8 6 0 1.936149 1.173576 -0.498115 9 1 0 -0.057743 2.949554 -0.030308 10 6 0 2.778780 0.148872 -0.766724 11 6 0 2.515493 -1.171176 -0.231307 12 1 0 2.110485 2.171806 -0.900673 13 1 0 3.661936 0.279009 -1.388373 14 1 0 3.219376 -1.966548 -0.476825 15 8 0 -1.766961 1.132393 -0.449302 16 8 0 -1.817551 -1.382084 -1.158573 17 16 0 -2.065540 -0.279389 -0.289256 18 1 0 -0.886591 2.042050 1.300502 19 1 0 -0.910088 -1.626964 1.871084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576099 0.8107467 0.6888389 ********************************************************************** 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 -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74640 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 1 1 C 1S 0.09887 0.18262 -0.02658 -0.30867 -0.30687 2 1PX -0.00115 0.08346 -0.03494 -0.07196 -0.09603 3 1PY 0.01570 0.03644 0.01519 -0.05434 0.02754 4 1PZ -0.04587 -0.04854 0.01268 0.04140 0.04129 5 2 C 1S 0.09726 0.38051 -0.12662 -0.27197 -0.30997 6 1PX -0.03425 0.03688 -0.04714 0.15040 0.04025 7 1PY 0.00678 0.03571 0.01154 -0.08263 0.18563 8 1PZ -0.00917 -0.04393 0.02568 -0.06012 -0.06056 9 3 C 1S 0.06818 0.38387 -0.10953 -0.27891 0.29206 10 1PX -0.02353 0.01063 -0.04872 0.16612 0.03753 11 1PY -0.01771 -0.05942 0.03622 -0.04587 0.19156 12 1PZ 0.00482 -0.00586 0.01388 -0.08306 -0.08854 13 4 C 1S 0.04407 0.20570 -0.00350 -0.33847 0.31397 14 1PX -0.00053 0.05323 -0.03962 -0.04411 0.08910 15 1PY -0.02948 -0.08543 0.00441 0.08565 -0.03168 16 1PZ -0.00117 -0.00995 0.00106 -0.01457 -0.04005 17 5 H 1S 0.01327 0.09190 -0.05030 0.03754 -0.16769 18 6 H 1S 0.04546 0.07304 0.00806 -0.13945 -0.09544 19 7 C 1S 0.03680 0.30303 -0.16223 0.15000 -0.36708 20 1PX -0.01454 0.00727 -0.01905 0.15422 0.04002 21 1PY 0.01571 0.10462 -0.04553 -0.00652 -0.01964 22 1PZ 0.00064 -0.03298 0.02462 -0.09602 -0.01962 23 8 C 1S 0.02354 0.30729 -0.15137 0.14487 0.38241 24 1PX -0.01037 -0.03231 -0.00480 0.13180 -0.03105 25 1PY -0.00767 -0.09035 0.05327 -0.10976 0.01348 26 1PZ 0.00674 0.04645 -0.01381 -0.05438 0.01744 27 9 H 1S 0.01078 0.06885 -0.00170 -0.11760 0.14625 28 10 C 1S 0.01505 0.27698 -0.16395 0.36624 0.17675 29 1PX -0.00851 -0.09262 0.04627 -0.03902 -0.04927 30 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13499 31 1PZ 0.00494 0.06167 -0.03268 0.03945 -0.00469 32 11 C 1S 0.01745 0.28023 -0.16928 0.37492 -0.15797 33 1PX -0.00949 -0.07614 0.03869 -0.01534 0.08772 34 1PY 0.00542 0.07250 -0.03899 0.06649 0.07889 35 1PZ 0.00376 0.03009 -0.01485 -0.00703 -0.07867 36 12 H 1S 0.00664 0.09599 -0.04537 0.03481 0.17745 37 13 H 1S 0.00299 0.07874 -0.04973 0.13846 0.07087 38 14 H 1S 0.00366 0.08045 -0.05198 0.14333 -0.06411 39 15 O 1S 0.39508 0.16898 0.59375 0.15455 0.03066 40 1PX -0.02491 0.01493 -0.04291 -0.05877 0.02199 41 1PY -0.23574 -0.03164 -0.17856 -0.06512 0.01467 42 1PZ 0.00753 0.03344 0.04035 -0.03085 0.00265 43 16 O 1S 0.47510 -0.28176 -0.47898 -0.02381 0.05900 44 1PX -0.02947 0.02661 0.03265 -0.00838 -0.00905 45 1PY 0.22485 -0.07527 -0.09058 0.00981 0.01410 46 1PZ 0.14904 -0.05978 -0.10117 -0.01355 -0.00149 47 17 S 1S 0.62511 -0.05904 0.05843 0.03923 -0.00587 48 1PX 0.12195 0.02344 0.01414 -0.03443 -0.01739 49 1PY 0.01069 0.16711 0.42126 0.08146 -0.00055 50 1PZ -0.18349 0.09974 0.09828 -0.05425 -0.04741 51 1D 0 -0.02559 -0.00851 -0.03371 -0.01125 -0.00119 52 1D+1 -0.01119 0.00764 0.00699 -0.00485 -0.00459 53 1D-1 0.04959 -0.02975 -0.05373 -0.00612 0.00756 54 1D+2 -0.08189 0.00797 -0.02459 -0.01970 -0.00526 55 1D-2 0.00393 0.01388 0.03386 0.00482 0.00161 56 18 H 1S 0.02621 0.08192 0.01770 -0.15045 0.09582 57 19 H 1S 0.03502 0.05693 -0.01689 -0.10552 -0.14018 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74640 -0.71336 1 1 C 1S -0.33199 0.31793 -0.16509 -0.09024 0.23978 2 1PX -0.02961 -0.09548 0.07813 0.16668 -0.10613 3 1PY 0.00327 0.02339 0.14301 -0.01678 0.00501 4 1PZ 0.01045 0.05888 -0.08025 -0.02334 0.13815 5 2 C 1S -0.13618 -0.18339 0.20359 0.16177 -0.13087 6 1PX 0.14824 -0.22227 0.01405 0.04672 -0.09429 7 1PY 0.01976 -0.00031 0.30598 -0.10001 0.13132 8 1PZ -0.08519 0.12752 -0.08083 0.02866 0.05408 9 3 C 1S 0.10885 -0.19993 0.21730 -0.14606 0.16045 10 1PX -0.13707 -0.17436 -0.10168 -0.08222 0.11982 11 1PY 0.14117 0.14448 -0.25719 -0.06330 0.03448 12 1PZ 0.04167 0.06549 0.14589 0.06731 -0.08912 13 4 C 1S 0.36731 0.27445 -0.15000 0.12076 -0.20911 14 1PX 0.01725 -0.09133 0.02567 -0.14436 0.10422 15 1PY -0.00271 0.05762 -0.17512 0.07431 -0.11821 16 1PZ -0.00292 0.05001 0.04926 0.02343 -0.07158 17 5 H 1S 0.11608 -0.07446 -0.25268 0.02459 -0.06668 18 6 H 1S -0.13516 0.20958 -0.07439 -0.10492 0.18004 19 7 C 1S 0.28024 -0.19861 -0.29885 0.04899 -0.12705 20 1PX 0.16265 0.12117 0.01993 -0.15538 0.18487 21 1PY -0.05312 -0.07510 0.18803 0.06586 -0.06203 22 1PZ -0.08803 -0.06444 -0.06071 0.09165 -0.09872 23 8 C 1S -0.30083 -0.17139 -0.28634 -0.07348 0.10648 24 1PX -0.13935 0.14442 -0.05286 0.15107 -0.18572 25 1PY 0.06896 -0.04314 -0.17302 -0.07634 0.08890 26 1PZ 0.07014 -0.08815 0.08586 -0.08114 0.10132 27 9 H 1S 0.16778 0.13580 -0.17390 0.08563 -0.13451 28 10 C 1S -0.26362 0.30223 0.10913 0.16771 -0.18833 29 1PX 0.03374 0.11953 0.06541 0.05364 -0.07111 30 1PY -0.20570 -0.15399 -0.22698 0.06319 -0.09170 31 1PZ 0.03402 -0.03768 0.02122 -0.05284 0.07410 32 11 C 1S 0.30190 0.27567 0.10345 -0.14675 0.19183 33 1PX -0.08467 0.16804 0.14120 -0.00147 0.04884 34 1PY -0.14293 0.05062 0.14543 0.10892 -0.12684 35 1PZ 0.09576 -0.12547 -0.13060 -0.02699 0.00516 36 12 H 1S -0.12569 -0.06554 -0.24986 -0.04252 0.05752 37 13 H 1S -0.12724 0.19354 0.05822 0.12450 -0.15391 38 14 H 1S 0.15053 0.18168 0.05572 -0.11080 0.16355 39 15 O 1S 0.05732 -0.05199 -0.03153 0.41803 0.29726 40 1PX 0.03524 0.04910 -0.00431 0.07442 0.01836 41 1PY 0.03718 0.03397 -0.03246 0.25307 0.15716 42 1PZ 0.00898 0.05786 -0.01114 -0.02190 -0.04163 43 16 O 1S 0.06572 -0.01846 -0.00128 0.40032 0.31363 44 1PX -0.00669 0.00849 0.00029 0.03154 0.03578 45 1PY 0.00565 -0.00715 0.00759 -0.14193 -0.15214 46 1PZ -0.01140 0.02218 -0.01048 -0.13647 -0.11185 47 17 S 1S -0.04025 0.03298 -0.00695 -0.41635 -0.31013 48 1PX -0.01675 0.03054 0.00519 0.01561 0.02091 49 1PY 0.00274 -0.03434 0.01493 -0.00279 -0.00062 50 1PZ -0.05380 0.07900 -0.02598 -0.08778 -0.00342 51 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 52 1D+1 -0.00519 0.00551 -0.00104 -0.00488 0.00107 53 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 54 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 55 1D-2 0.00227 -0.00063 0.00224 0.00006 -0.00124 56 18 H 1S 0.15466 0.19283 -0.06937 0.12475 -0.16430 57 19 H 1S -0.14840 0.15593 -0.17931 -0.06040 0.15029 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54223 1 1 C 1S -0.06816 -0.05980 -0.02747 -0.04062 -0.01658 2 1PX 0.25315 -0.06631 0.26017 -0.09832 -0.07594 3 1PY -0.02643 0.32441 0.11952 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-0.00984 43 16 O 1S -0.00680 0.05621 -0.05057 -0.08535 -0.25809 44 1PX 0.00315 0.04401 0.01647 0.29465 -0.30331 45 1PY 0.02289 -0.05168 0.05080 -0.00585 0.20719 46 1PZ -0.04023 0.00126 0.03777 0.26844 0.35887 47 17 S 1S -0.03074 -0.00735 0.01928 0.00650 0.07338 48 1PX 0.00193 0.06357 0.04066 0.39711 -0.22164 49 1PY 0.03498 0.00453 -0.02760 -0.18232 -0.30986 50 1PZ -0.08732 0.08971 -0.00890 0.21495 -0.00494 51 1D 0 -0.00267 -0.00281 0.00171 -0.01161 0.01554 52 1D+1 -0.00337 0.00290 -0.00067 -0.01493 0.01179 53 1D-1 -0.01246 0.01549 0.00858 0.01638 0.06067 54 1D+2 -0.00075 0.00395 0.00907 0.03259 -0.01042 55 1D-2 0.00188 0.00698 -0.00374 0.00075 -0.02733 56 18 H 1S -0.19353 0.16453 0.10399 -0.08800 0.09189 57 19 H 1S -0.07795 -0.21222 -0.17337 0.02489 0.06887 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.06368 0.02048 -0.01739 0.02971 -0.02586 2 1PX -0.20497 -0.13074 0.18674 0.00454 0.06039 3 1PY 0.00248 0.02109 -0.13467 0.43033 0.38989 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0.02784 -0.06070 44 1PX 0.03621 -0.02988 -0.24976 -0.14129 0.10624 45 1PY -0.37229 0.03595 -0.27012 -0.14079 0.12736 46 1PZ 0.02243 0.05639 0.17376 0.10502 0.08064 47 17 S 1S 0.07588 -0.00168 0.08334 0.05292 -0.02533 48 1PX -0.04398 -0.00835 -0.24944 -0.12835 0.11597 49 1PY 0.07953 -0.05547 -0.06329 -0.05512 -0.05344 50 1PZ 0.34089 -0.00648 0.24269 0.13887 -0.02364 51 1D 0 -0.04885 0.00612 -0.04650 -0.01247 0.00823 52 1D+1 0.01742 -0.00050 0.03382 0.02084 -0.01473 53 1D-1 0.01006 0.00270 0.02942 0.00885 0.02582 54 1D+2 -0.04060 0.00252 -0.05450 -0.01558 0.00854 55 1D-2 0.00601 -0.00169 -0.00100 -0.00288 -0.00702 56 18 H 1S 0.12426 -0.11245 -0.01191 -0.27504 0.09298 57 19 H 1S 0.00477 0.02793 0.00606 -0.28423 -0.27246 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 1 1 C 1S -0.01311 -0.05463 -0.01166 -0.02088 -0.01031 2 1PX 0.09839 -0.16781 -0.10488 -0.05112 -0.03001 3 1PY -0.10087 0.12035 0.04584 -0.17563 -0.06258 4 1PZ 0.01507 0.19125 -0.02759 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C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826403 Mulliken charges: 1 1 C -0.529653 2 C 0.191575 3 C -0.141965 4 C -0.101400 5 H 0.161789 6 H 0.173321 7 C -0.243031 8 C -0.079258 9 H 0.147414 10 C -0.209071 11 C -0.058285 12 H 0.143513 13 H 0.153604 14 H 0.142547 15 O -0.645455 16 O -0.621917 17 S 1.191543 18 H 0.151129 19 H 0.173597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182736 2 C 0.191575 3 C -0.141965 4 C 0.197144 7 C -0.081242 8 C 0.064255 10 C -0.055467 11 C 0.084262 15 O -0.645455 16 O -0.621917 17 S 1.191543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4343 Y= 1.3983 Z= 2.4964 Tot= 2.8941 N-N= 3.410626116896D+02 E-N=-6.107054198658D+02 KE=-3.438848542845D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166859 -0.910242 2 O -1.097435 -1.073392 3 O -1.081525 -0.901411 4 O -1.015897 -1.014798 5 O -0.989764 -1.004416 6 O -0.902933 -0.910535 7 O -0.846329 -0.860954 8 O -0.773037 -0.778209 9 O -0.746401 -0.663246 10 O -0.713357 -0.678526 11 O -0.633006 -0.623531 12 O -0.610606 -0.581178 13 O -0.591268 -0.608799 14 O -0.564101 -0.457053 15 O -0.542232 -0.411886 16 O -0.534580 -0.438528 17 O -0.527145 -0.524053 18 O -0.517153 -0.439480 19 O -0.510291 -0.510806 20 O -0.496224 -0.483937 21 O -0.478661 -0.444136 22 O -0.454126 -0.442670 23 O -0.439608 -0.332772 24 O -0.433491 -0.429668 25 O -0.424425 -0.287654 26 O -0.399860 -0.381516 27 O -0.378267 -0.372088 28 O -0.341876 -0.293139 29 O -0.310611 -0.335620 30 V -0.035472 -0.293170 31 V -0.008138 -0.172487 32 V 0.022669 -0.138794 33 V 0.031833 -0.272288 34 V 0.045128 -0.197274 35 V 0.093209 -0.224239 36 V 0.104186 -0.046715 37 V 0.140925 -0.216695 38 V 0.143110 -0.210916 39 V 0.158663 -0.229717 40 V 0.169284 -0.198194 41 V 0.181681 -0.213886 42 V 0.187304 -0.207649 43 V 0.193699 -0.211947 44 V 0.206810 -0.223418 45 V 0.208162 -0.236799 46 V 0.212821 -0.253371 47 V 0.214345 -0.248319 48 V 0.214699 -0.242235 49 V 0.223191 -0.221075 50 V 0.224976 -0.220835 51 V 0.226758 -0.233535 52 V 0.233128 -0.242233 53 V 0.284555 -0.064577 54 V 0.293993 -0.120916 55 V 0.300035 -0.096030 56 V 0.305184 -0.103163 57 V 0.335963 -0.038826 Total kinetic energy from orbitals=-3.438848542845D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C8H8O2S1|ZZY15|25-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.6526273406,- 0.6457357169,-1.5567100448|C,-0.5045851192,-0.34284261,-0.8800695435|C ,-0.7574328809,0.9977304896,-0.359086711|C,0.1435032334,2.0100799878,- 0.5492925528|H,-1.2519915466,-2.3941134791,-0.9136366078|H,1.220789698 8,0.094091442,-2.1083509547|C,-1.4499570918,-1.3969228538,-0.521653167 7|C,-1.9189186731,1.1919132242,0.5033536964|H,0.0883339401,2.942681053 4,-0.0009247188|C,-2.7693114994,0.1784275804,0.7894922895|C,-2.5263258 384,-1.1484234511,0.2613406431|H,-2.077931845,2.1950029275,0.900135555 3|H,-3.6438177312,0.3228090081,1.4201583009|H,-3.2358015946,-1.9342680 6,0.5210305408|O,1.7827334493,1.1104477881,0.4125835858|O,1.8145926186 ,-1.398950965,1.1406773027|S,2.0643427789,-0.3056488986,0.2600739339|H ,0.8920734332,2.0161822199,-1.3340455411|H,0.8697823274,-1.6571136867, -1.8764340061||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=5 .206e-009|RMSF=3.517e-006|Dipole=-0.1762573,0.5444529,-0.9843807|PG=C0 1 [X(C8H8O2S1)]||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 25 20:09:01 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_OP_PM6_J.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6526273406,-0.6457357169,-1.5567100448 C,0,-0.5045851192,-0.34284261,-0.8800695435 C,0,-0.7574328809,0.9977304896,-0.359086711 C,0,0.1435032334,2.0100799878,-0.5492925528 H,0,-1.2519915466,-2.3941134791,-0.9136366078 H,0,1.2207896988,0.094091442,-2.1083509547 C,0,-1.4499570918,-1.3969228538,-0.5216531677 C,0,-1.9189186731,1.1919132242,0.5033536964 H,0,0.0883339401,2.9426810534,-0.0009247188 C,0,-2.7693114994,0.1784275804,0.7894922895 C,0,-2.5263258384,-1.1484234511,0.2613406431 H,0,-2.077931845,2.1950029275,0.9001355553 H,0,-3.6438177312,0.3228090081,1.4201583009 H,0,-3.2358015946,-1.93426806,0.5210305408 O,0,1.7827334493,1.1104477881,0.4125835858 O,0,1.8145926186,-1.398950965,1.1406773027 S,0,2.0643427789,-0.3056488986,0.2600739339 H,0,0.8920734332,2.0161822199,-1.3340455411 H,0,0.8697823274,-1.6571136867,-1.8764340061 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0837 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0827 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4606 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3685 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4596 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,15) 2.1028 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0845 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.354 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3536 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4486 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0878 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4519 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.1597 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.7932 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 121.3422 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 112.4718 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5857 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4493 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.5743 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.0331 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.0798 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5029 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 122.2071 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 97.6516 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 123.9963 calculate D2E/DX2 analytically ! ! A13 A(9,4,15) 100.164 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 113.3653 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 117.0394 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3605 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6827 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 116.9646 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3497 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.2218 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.8863 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.8905 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.8149 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.5218 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.6626 calculate D2E/DX2 analytically ! ! A27 A(4,15,17) 121.3625 calculate D2E/DX2 analytically ! ! A28 A(17,15,18) 113.8338 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.4677 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -27.008 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 160.3417 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 175.359 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 2.7087 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 1.2171 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -171.7021 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 174.0702 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 1.151 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -6.957 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 173.1259 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -179.8953 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 0.1876 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -166.4918 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) -59.3309 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 21.5506 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 6.2565 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,15) 113.4174 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -165.7011 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -1.9421 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) 178.6729 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -174.9004 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) 5.7146 calculate D2E/DX2 analytically ! ! D23 D(3,4,15,17) 39.9737 calculate D2E/DX2 analytically ! ! D24 D(9,4,15,17) 164.7538 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -0.8432 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 179.4666 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.2433 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.447 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 1.3373 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -179.1017 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.3045 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.2565 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) 0.0824 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.7843 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.4958 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 0.206 calculate D2E/DX2 analytically ! ! D37 D(4,15,17,16) -102.1044 calculate D2E/DX2 analytically ! ! D38 D(18,15,17,16) -134.3581 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 0.652627 -0.645736 -1.556710 2 6 0 -0.504585 -0.342843 -0.880070 3 6 0 -0.757433 0.997730 -0.359087 4 6 0 0.143503 2.010080 -0.549293 5 1 0 -1.251992 -2.394113 -0.913637 6 1 0 1.220790 0.094091 -2.108351 7 6 0 -1.449957 -1.396923 -0.521653 8 6 0 -1.918919 1.191913 0.503354 9 1 0 0.088334 2.942681 -0.000925 10 6 0 -2.769311 0.178428 0.789492 11 6 0 -2.526326 -1.148423 0.261341 12 1 0 -2.077932 2.195003 0.900136 13 1 0 -3.643818 0.322809 1.420158 14 1 0 -3.235802 -1.934268 0.521031 15 8 0 1.782733 1.110448 0.412584 16 8 0 1.814593 -1.398951 1.140677 17 16 0 2.064343 -0.305649 0.260074 18 1 0 0.892073 2.016182 -1.334046 19 1 0 0.869782 -1.657114 -1.876434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374310 0.000000 3 C 2.474581 1.460305 0.000000 4 C 2.885733 2.462859 1.368472 0.000000 5 H 2.664196 2.183450 3.472279 4.634336 0.000000 6 H 1.083725 2.162523 2.791031 2.694851 3.705827 7 C 2.460993 1.460574 2.498076 3.761323 1.089601 8 C 3.772753 2.503932 1.459644 2.455819 3.913086 9 H 3.951662 3.452407 2.150915 1.083280 5.577714 10 C 4.230080 2.861493 2.457264 3.692125 3.438150 11 C 3.696451 2.457481 2.849542 4.214411 2.134536 12 H 4.643473 3.476379 2.182388 2.658912 5.003193 13 H 5.315944 3.948281 3.457231 4.590144 4.306866 14 H 4.593169 3.457638 3.938722 5.303129 2.491030 15 O 2.870442 3.002471 2.657184 2.102765 4.821863 16 O 3.032061 3.252287 3.822132 4.155723 3.822891 17 S 2.325791 2.810819 3.169318 3.115654 4.091131 18 H 2.681925 2.778803 2.169945 1.084542 4.921836 19 H 1.082712 2.146843 3.463866 3.967001 2.443782 6 7 8 9 10 6 H 0.000000 7 C 3.445812 0.000000 8 C 4.228946 2.823586 0.000000 9 H 3.719968 4.633536 2.710820 0.000000 10 C 4.932090 2.437525 1.353586 4.053640 0.000000 11 C 4.604363 1.354031 2.429957 4.862342 1.448627 12 H 4.934206 3.913792 1.090371 2.462446 2.134672 13 H 6.013908 3.397224 2.138025 4.776208 1.087817 14 H 5.557796 2.136626 3.392271 5.925112 2.180176 15 O 2.775585 4.196426 3.703661 2.529636 4.661742 16 O 3.624633 3.663418 4.588885 4.809677 4.860415 17 S 2.545744 3.761952 4.262423 3.811086 4.886597 18 H 2.098103 4.218338 3.457909 1.811521 4.614379 19 H 1.801031 2.698948 4.642973 5.028549 4.870254 11 12 13 14 15 11 C 0.000000 12 H 3.433310 0.000000 13 H 2.180865 2.495502 0.000000 14 H 1.090113 4.305260 2.463596 0.000000 15 O 4.867583 4.039641 5.575217 5.870924 0.000000 16 O 4.436166 5.303406 5.730341 5.116347 2.613086 17 S 4.667388 4.880715 5.858656 5.550858 1.451858 18 H 4.923966 3.720816 5.570230 6.007222 2.159709 19 H 4.045046 5.589021 5.929604 4.762402 3.705736 16 17 18 19 16 O 0.000000 17 S 1.425885 0.000000 18 H 4.317225 3.050628 0.000000 19 H 3.172109 2.796086 3.713191 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 -0.678408 -0.620472 1.546182 2 6 0 0.489652 -0.335215 0.880606 3 6 0 0.762866 0.998505 0.352366 4 6 0 -0.129219 2.021870 0.524479 5 1 0 1.214473 -2.394037 0.938395 6 1 0 -1.244825 0.129636 2.085599 7 6 0 1.427638 -1.402085 0.541127 8 6 0 1.936149 1.173576 -0.498115 9 1 0 -0.057743 2.949554 -0.030308 10 6 0 2.778780 0.148872 -0.766724 11 6 0 2.515493 -1.171176 -0.231307 12 1 0 2.110485 2.171806 -0.900673 13 1 0 3.661936 0.279009 -1.388373 14 1 0 3.219376 -1.966548 -0.476825 15 8 0 -1.766961 1.132393 -0.449302 16 8 0 -1.817551 -1.382084 -1.158573 17 16 0 -2.065540 -0.279389 -0.289256 18 1 0 -0.886591 2.042050 1.300502 19 1 0 -0.910088 -1.626964 1.871084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576099 0.8107467 0.6888389 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.282005773964 -1.172521296148 2.921860166096 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 0.925308246887 -0.633464431195 1.664104179322 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.441608694358 1.886900124757 0.665875133440 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 -0.244187963614 3.820780512332 0.991121690074 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 H5 Shell 5 S 6 bf 17 - 17 2.295022196629 -4.524074911568 1.773309698421 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 H6 Shell 6 S 6 bf 18 - 18 -2.352378041694 0.244976955761 3.941210997430 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 C7 Shell 7 SP 6 bf 19 - 22 2.697845560453 -2.649556481547 1.022582602595 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 3.658791800681 2.217737211970 -0.941300195819 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.109118502361 5.573849653450 -0.057274231951 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 5.251134012228 0.281327455524 -1.448898191573 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 4.753592755457 -2.213202753745 -0.437106596660 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.988238609079 4.104119023548 -1.702025591953 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.920055946509 0.527250676824 -2.623644712942 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 6.083739141913 -3.716236977187 -0.901068801729 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 O15 Shell 15 SP 6 bf 39 - 42 -3.339072425235 2.139912389591 -0.849058338562 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 O16 Shell 16 SP 6 bf 43 - 46 -3.434672866428 -2.611760290461 -2.189384827229 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.903305594914 -0.527968865597 -0.546614025278 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 H18 Shell 18 S 6 bf 56 - 56 -1.675414169159 3.858915761132 2.457592766267 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.719817323908 -3.074517177138 3.535836882378 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0626116896 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_OP_PM6_J.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=1902581. 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) = -0.540825030231E-02 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -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=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-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=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-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 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74640 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 1 1 C 1S 0.09887 0.18262 -0.02658 -0.30867 -0.30687 2 1PX -0.00115 0.08346 -0.03494 -0.07196 -0.09603 3 1PY 0.01570 0.03644 0.01519 -0.05434 0.02754 4 1PZ -0.04587 -0.04854 0.01268 0.04140 0.04129 5 2 C 1S 0.09726 0.38051 -0.12662 -0.27197 -0.30997 6 1PX -0.03425 0.03688 -0.04714 0.15040 0.04025 7 1PY 0.00678 0.03571 0.01154 -0.08263 0.18563 8 1PZ -0.00917 -0.04393 0.02568 -0.06012 -0.06056 9 3 C 1S 0.06818 0.38387 -0.10953 -0.27891 0.29206 10 1PX -0.02353 0.01063 -0.04872 0.16612 0.03753 11 1PY -0.01771 -0.05942 0.03622 -0.04587 0.19156 12 1PZ 0.00482 -0.00586 0.01388 -0.08306 -0.08854 13 4 C 1S 0.04407 0.20570 -0.00350 -0.33847 0.31397 14 1PX -0.00053 0.05323 -0.03962 -0.04411 0.08910 15 1PY -0.02948 -0.08543 0.00441 0.08565 -0.03168 16 1PZ -0.00117 -0.00995 0.00106 -0.01457 -0.04005 17 5 H 1S 0.01327 0.09190 -0.05030 0.03754 -0.16769 18 6 H 1S 0.04546 0.07304 0.00806 -0.13945 -0.09544 19 7 C 1S 0.03680 0.30303 -0.16223 0.15000 -0.36708 20 1PX -0.01454 0.00727 -0.01905 0.15422 0.04002 21 1PY 0.01571 0.10462 -0.04553 -0.00652 -0.01964 22 1PZ 0.00064 -0.03298 0.02462 -0.09602 -0.01962 23 8 C 1S 0.02354 0.30729 -0.15137 0.14487 0.38241 24 1PX -0.01037 -0.03231 -0.00480 0.13180 -0.03105 25 1PY -0.00767 -0.09035 0.05327 -0.10976 0.01348 26 1PZ 0.00674 0.04645 -0.01381 -0.05438 0.01744 27 9 H 1S 0.01078 0.06885 -0.00170 -0.11760 0.14625 28 10 C 1S 0.01505 0.27698 -0.16395 0.36624 0.17675 29 1PX -0.00851 -0.09262 0.04627 -0.03902 -0.04927 30 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13499 31 1PZ 0.00494 0.06167 -0.03268 0.03945 -0.00469 32 11 C 1S 0.01745 0.28023 -0.16928 0.37492 -0.15797 33 1PX -0.00949 -0.07614 0.03869 -0.01534 0.08772 34 1PY 0.00542 0.07250 -0.03899 0.06649 0.07889 35 1PZ 0.00376 0.03009 -0.01485 -0.00703 -0.07867 36 12 H 1S 0.00664 0.09599 -0.04537 0.03481 0.17745 37 13 H 1S 0.00299 0.07874 -0.04973 0.13846 0.07087 38 14 H 1S 0.00366 0.08045 -0.05198 0.14333 -0.06411 39 15 O 1S 0.39508 0.16898 0.59375 0.15455 0.03066 40 1PX -0.02491 0.01493 -0.04291 -0.05877 0.02199 41 1PY -0.23574 -0.03164 -0.17856 -0.06512 0.01467 42 1PZ 0.00753 0.03344 0.04035 -0.03085 0.00265 43 16 O 1S 0.47510 -0.28176 -0.47898 -0.02381 0.05900 44 1PX -0.02947 0.02661 0.03265 -0.00838 -0.00905 45 1PY 0.22485 -0.07527 -0.09058 0.00981 0.01410 46 1PZ 0.14904 -0.05978 -0.10117 -0.01355 -0.00149 47 17 S 1S 0.62511 -0.05904 0.05843 0.03923 -0.00587 48 1PX 0.12195 0.02344 0.01414 -0.03443 -0.01739 49 1PY 0.01069 0.16711 0.42126 0.08146 -0.00055 50 1PZ -0.18349 0.09974 0.09828 -0.05425 -0.04741 51 1D 0 -0.02559 -0.00851 -0.03371 -0.01125 -0.00119 52 1D+1 -0.01119 0.00764 0.00699 -0.00485 -0.00459 53 1D-1 0.04959 -0.02975 -0.05373 -0.00612 0.00756 54 1D+2 -0.08189 0.00797 -0.02459 -0.01970 -0.00526 55 1D-2 0.00393 0.01388 0.03386 0.00482 0.00161 56 18 H 1S 0.02621 0.08192 0.01770 -0.15045 0.09582 57 19 H 1S 0.03502 0.05693 -0.01689 -0.10552 -0.14018 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74640 -0.71336 1 1 C 1S -0.33199 0.31793 -0.16509 -0.09024 0.23978 2 1PX -0.02961 -0.09548 0.07813 0.16668 -0.10613 3 1PY 0.00327 0.02339 0.14301 -0.01678 0.00501 4 1PZ 0.01045 0.05888 -0.08025 -0.02334 0.13815 5 2 C 1S -0.13618 -0.18339 0.20359 0.16177 -0.13087 6 1PX 0.14824 -0.22227 0.01405 0.04672 -0.09429 7 1PY 0.01976 -0.00031 0.30598 -0.10001 0.13132 8 1PZ -0.08519 0.12752 -0.08083 0.02866 0.05408 9 3 C 1S 0.10885 -0.19993 0.21730 -0.14606 0.16045 10 1PX -0.13707 -0.17436 -0.10168 -0.08222 0.11982 11 1PY 0.14117 0.14448 -0.25719 -0.06330 0.03448 12 1PZ 0.04167 0.06549 0.14589 0.06731 -0.08912 13 4 C 1S 0.36731 0.27445 -0.15000 0.12076 -0.20911 14 1PX 0.01725 -0.09133 0.02567 -0.14436 0.10422 15 1PY -0.00271 0.05762 -0.17512 0.07431 -0.11821 16 1PZ -0.00292 0.05001 0.04926 0.02343 -0.07158 17 5 H 1S 0.11608 -0.07446 -0.25268 0.02459 -0.06668 18 6 H 1S -0.13516 0.20958 -0.07439 -0.10492 0.18004 19 7 C 1S 0.28024 -0.19861 -0.29885 0.04899 -0.12705 20 1PX 0.16265 0.12117 0.01993 -0.15538 0.18487 21 1PY -0.05312 -0.07510 0.18803 0.06586 -0.06203 22 1PZ -0.08803 -0.06444 -0.06071 0.09165 -0.09872 23 8 C 1S -0.30083 -0.17139 -0.28634 -0.07348 0.10648 24 1PX -0.13935 0.14442 -0.05286 0.15107 -0.18572 25 1PY 0.06896 -0.04314 -0.17302 -0.07634 0.08890 26 1PZ 0.07014 -0.08815 0.08586 -0.08114 0.10132 27 9 H 1S 0.16778 0.13580 -0.17390 0.08563 -0.13451 28 10 C 1S -0.26362 0.30223 0.10913 0.16771 -0.18833 29 1PX 0.03374 0.11953 0.06541 0.05364 -0.07111 30 1PY -0.20570 -0.15399 -0.22698 0.06319 -0.09170 31 1PZ 0.03402 -0.03768 0.02122 -0.05284 0.07410 32 11 C 1S 0.30190 0.27567 0.10345 -0.14675 0.19183 33 1PX -0.08467 0.16804 0.14120 -0.00147 0.04884 34 1PY -0.14293 0.05062 0.14543 0.10892 -0.12684 35 1PZ 0.09576 -0.12547 -0.13060 -0.02699 0.00516 36 12 H 1S -0.12569 -0.06554 -0.24986 -0.04252 0.05752 37 13 H 1S -0.12724 0.19354 0.05822 0.12450 -0.15391 38 14 H 1S 0.15053 0.18168 0.05572 -0.11080 0.16355 39 15 O 1S 0.05732 -0.05199 -0.03153 0.41803 0.29726 40 1PX 0.03524 0.04910 -0.00431 0.07442 0.01836 41 1PY 0.03718 0.03397 -0.03246 0.25307 0.15716 42 1PZ 0.00898 0.05786 -0.01114 -0.02190 -0.04163 43 16 O 1S 0.06572 -0.01846 -0.00128 0.40032 0.31363 44 1PX -0.00669 0.00849 0.00029 0.03154 0.03578 45 1PY 0.00565 -0.00715 0.00759 -0.14193 -0.15214 46 1PZ -0.01140 0.02218 -0.01048 -0.13647 -0.11185 47 17 S 1S -0.04025 0.03298 -0.00695 -0.41635 -0.31013 48 1PX -0.01675 0.03054 0.00519 0.01561 0.02091 49 1PY 0.00274 -0.03434 0.01493 -0.00279 -0.00062 50 1PZ -0.05380 0.07900 -0.02598 -0.08778 -0.00342 51 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 52 1D+1 -0.00519 0.00551 -0.00104 -0.00488 0.00107 53 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 54 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 55 1D-2 0.00227 -0.00063 0.00224 0.00006 -0.00124 56 18 H 1S 0.15466 0.19283 -0.06937 0.12475 -0.16430 57 19 H 1S -0.14840 0.15593 -0.17931 -0.06040 0.15029 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54223 1 1 C 1S -0.06816 -0.05980 -0.02747 -0.04062 -0.01658 2 1PX 0.25315 -0.06631 0.26017 -0.09832 -0.07594 3 1PY -0.02643 0.32441 0.11952 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-0.00984 43 16 O 1S -0.00680 0.05621 -0.05057 -0.08535 -0.25809 44 1PX 0.00315 0.04401 0.01647 0.29465 -0.30331 45 1PY 0.02289 -0.05168 0.05080 -0.00585 0.20719 46 1PZ -0.04023 0.00126 0.03777 0.26844 0.35887 47 17 S 1S -0.03074 -0.00735 0.01928 0.00650 0.07338 48 1PX 0.00193 0.06357 0.04066 0.39711 -0.22164 49 1PY 0.03498 0.00453 -0.02760 -0.18232 -0.30986 50 1PZ -0.08732 0.08971 -0.00890 0.21495 -0.00494 51 1D 0 -0.00267 -0.00281 0.00171 -0.01161 0.01554 52 1D+1 -0.00337 0.00290 -0.00067 -0.01493 0.01179 53 1D-1 -0.01246 0.01549 0.00858 0.01638 0.06067 54 1D+2 -0.00075 0.00395 0.00907 0.03259 -0.01042 55 1D-2 0.00188 0.00698 -0.00374 0.00075 -0.02733 56 18 H 1S -0.19353 0.16453 0.10399 -0.08800 0.09189 57 19 H 1S -0.07795 -0.21222 -0.17337 0.02489 0.06887 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.06368 0.02048 -0.01739 0.02971 -0.02586 2 1PX -0.20497 -0.13074 0.18674 0.00454 0.06039 3 1PY 0.00248 0.02109 -0.13467 0.43033 0.38989 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0.02784 -0.06070 44 1PX 0.03621 -0.02988 -0.24976 -0.14129 0.10624 45 1PY -0.37229 0.03595 -0.27012 -0.14079 0.12736 46 1PZ 0.02243 0.05639 0.17376 0.10502 0.08064 47 17 S 1S 0.07588 -0.00168 0.08334 0.05292 -0.02533 48 1PX -0.04398 -0.00835 -0.24944 -0.12835 0.11597 49 1PY 0.07953 -0.05547 -0.06329 -0.05512 -0.05344 50 1PZ 0.34089 -0.00648 0.24269 0.13887 -0.02364 51 1D 0 -0.04885 0.00612 -0.04650 -0.01247 0.00823 52 1D+1 0.01742 -0.00050 0.03382 0.02084 -0.01473 53 1D-1 0.01006 0.00270 0.02942 0.00885 0.02582 54 1D+2 -0.04060 0.00252 -0.05450 -0.01558 0.00854 55 1D-2 0.00601 -0.00169 -0.00100 -0.00288 -0.00702 56 18 H 1S 0.12426 -0.11245 -0.01191 -0.27504 0.09298 57 19 H 1S 0.00477 0.02793 0.00606 -0.28423 -0.27246 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 1 1 C 1S -0.01311 -0.05463 -0.01166 -0.02088 -0.01031 2 1PX 0.09839 -0.16781 -0.10488 -0.05112 -0.03001 3 1PY -0.10087 0.12035 0.04584 -0.17563 -0.06258 4 1PZ 0.01507 0.19125 -0.02759 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C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826403 Mulliken charges: 1 1 C -0.529653 2 C 0.191575 3 C -0.141965 4 C -0.101400 5 H 0.161789 6 H 0.173321 7 C -0.243031 8 C -0.079258 9 H 0.147414 10 C -0.209071 11 C -0.058285 12 H 0.143513 13 H 0.153604 14 H 0.142547 15 O -0.645455 16 O -0.621917 17 S 1.191543 18 H 0.151129 19 H 0.173597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182736 2 C 0.191575 3 C -0.141965 4 C 0.197144 7 C -0.081242 8 C 0.064255 10 C -0.055467 11 C 0.084262 15 O -0.645455 16 O -0.621917 17 S 1.191543 APT charges: 1 1 C -0.820327 2 C 0.421848 3 C -0.389403 4 C 0.035590 5 H 0.181021 6 H 0.186398 7 C -0.377325 8 C 0.002323 9 H 0.187650 10 C -0.388908 11 C 0.092249 12 H 0.161264 13 H 0.194638 14 H 0.172866 15 O -0.518845 16 O -0.584902 17 S 1.084077 18 H 0.133617 19 H 0.226159 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.407769 2 C 0.421848 3 C -0.389403 4 C 0.356857 7 C -0.196304 8 C 0.163587 10 C -0.194271 11 C 0.265115 15 O -0.518845 16 O -0.584902 17 S 1.084077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4343 Y= 1.3983 Z= 2.4964 Tot= 2.8941 N-N= 3.410626116896D+02 E-N=-6.107054198568D+02 KE=-3.438848542875D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166859 -0.910242 2 O -1.097435 -1.073392 3 O -1.081525 -0.901411 4 O -1.015897 -1.014798 5 O -0.989764 -1.004416 6 O -0.902933 -0.910535 7 O -0.846329 -0.860954 8 O -0.773037 -0.778209 9 O -0.746401 -0.663246 10 O -0.713357 -0.678526 11 O -0.633006 -0.623531 12 O -0.610606 -0.581178 13 O -0.591268 -0.608799 14 O -0.564101 -0.457053 15 O -0.542232 -0.411886 16 O -0.534580 -0.438528 17 O -0.527145 -0.524053 18 O -0.517153 -0.439480 19 O -0.510291 -0.510806 20 O -0.496224 -0.483937 21 O -0.478661 -0.444136 22 O -0.454126 -0.442670 23 O -0.439608 -0.332772 24 O -0.433491 -0.429668 25 O -0.424425 -0.287654 26 O -0.399860 -0.381516 27 O -0.378267 -0.372088 28 O -0.341876 -0.293139 29 O -0.310611 -0.335620 30 V -0.035472 -0.293170 31 V -0.008138 -0.172487 32 V 0.022669 -0.138794 33 V 0.031833 -0.272288 34 V 0.045128 -0.197274 35 V 0.093209 -0.224239 36 V 0.104186 -0.046715 37 V 0.140925 -0.216695 38 V 0.143110 -0.210916 39 V 0.158663 -0.229717 40 V 0.169284 -0.198194 41 V 0.181681 -0.213886 42 V 0.187304 -0.207649 43 V 0.193699 -0.211947 44 V 0.206810 -0.223418 45 V 0.208162 -0.236799 46 V 0.212821 -0.253371 47 V 0.214345 -0.248319 48 V 0.214699 -0.242235 49 V 0.223191 -0.221075 50 V 0.224976 -0.220835 51 V 0.226758 -0.233535 52 V 0.233128 -0.242233 53 V 0.284555 -0.064577 54 V 0.293993 -0.120916 55 V 0.300035 -0.096030 56 V 0.305184 -0.103163 57 V 0.335963 -0.038826 Total kinetic energy from orbitals=-3.438848542875D+01 Exact polarizability: 132.289 -0.502 127.164 -18.893 -2.747 59.990 Approx polarizability: 99.496 -5.256 124.279 -19.016 1.578 50.907 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 --- -333.9486 -1.0153 -0.3601 -0.0112 1.2074 1.2591 Low frequencies --- 2.1874 63.4982 84.1531 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2496940 16.0667969 44.7136664 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 -- -333.9486 63.4982 84.1531 Red. masses -- 7.0660 7.4407 5.2900 Frc consts -- 0.4643 0.0177 0.0221 IR Inten -- 32.7310 1.6164 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 2 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 3 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 4 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 5 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 6 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 7 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 8 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 9 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 10 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 11 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 15 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 16 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 17 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1783 176.8226 224.0418 Red. masses -- 6.5586 8.9240 4.8689 Frc consts -- 0.0513 0.1644 0.1440 IR Inten -- 2.6479 1.3576 19.2593 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.06 -0.01 -0.16 -0.08 0.20 -0.03 0.31 2 6 0.03 -0.02 0.13 -0.03 -0.15 -0.10 0.07 -0.05 0.12 3 6 -0.03 -0.01 0.13 -0.08 -0.11 -0.06 -0.07 -0.07 -0.01 4 6 -0.04 -0.03 0.19 -0.03 -0.11 0.09 -0.20 -0.15 -0.20 5 1 0.25 0.06 0.29 0.09 -0.10 -0.12 0.03 -0.08 -0.09 6 1 -0.08 -0.12 0.01 0.01 -0.20 0.00 0.14 -0.01 0.19 7 6 0.10 0.03 0.15 0.06 -0.08 -0.07 0.03 -0.06 -0.03 8 6 -0.16 0.01 -0.05 -0.11 -0.05 -0.09 -0.02 -0.01 0.08 9 1 -0.06 0.00 0.23 -0.01 -0.03 0.22 -0.27 -0.22 -0.34 10 6 -0.19 0.02 -0.17 0.03 0.04 0.02 0.02 0.03 0.06 11 6 -0.02 0.04 -0.02 0.14 0.03 0.08 -0.02 -0.03 -0.09 12 1 -0.25 0.00 -0.11 -0.24 -0.07 -0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 0.04 0.10 0.05 0.08 0.10 0.16 14 1 0.01 0.08 -0.03 0.27 0.11 0.19 -0.08 -0.03 -0.24 15 8 0.28 0.01 -0.18 -0.10 0.16 -0.18 -0.05 0.06 -0.11 16 8 -0.21 -0.10 0.04 0.31 -0.05 0.38 -0.01 0.11 -0.06 17 16 0.08 0.07 -0.10 -0.10 0.18 -0.03 0.02 0.06 -0.01 18 1 -0.02 -0.08 0.20 -0.03 -0.19 0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 -0.04 -0.19 -0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7275 295.2037 304.7752 Red. masses -- 3.9089 14.1819 9.0887 Frc consts -- 0.1357 0.7282 0.4974 IR Inten -- 0.1960 60.2182 71.0343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 2 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 3 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 4 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 5 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 6 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 7 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 8 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 9 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 10 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 11 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 12 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 13 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 14 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 15 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 16 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 17 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 -0.01 -0.18 18 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 19 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.8139 420.3261 434.7537 Red. masses -- 2.7525 2.6374 2.5782 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3206 2.7091 9.3328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 -0.08 0.02 -0.02 2 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 -0.03 -0.07 0.03 3 6 0.05 -0.01 -0.03 0.00 0.13 -0.09 -0.09 -0.11 -0.12 4 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 0.10 0.02 0.02 5 1 0.03 -0.01 0.04 -0.12 0.10 0.12 0.26 0.04 0.27 6 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 -0.09 0.11 -0.14 7 6 0.03 -0.03 0.01 -0.03 0.06 0.06 0.10 0.02 0.13 8 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 -0.06 -0.01 -0.05 9 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 0.21 0.04 0.08 10 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 0.08 0.08 0.10 11 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 -0.09 0.01 -0.15 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 -0.07 0.03 0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 0.29 0.19 0.41 14 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 -0.26 -0.05 -0.46 15 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.01 16 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 16 0.03 -0.01 0.02 -0.02 0.00 0.01 0.01 0.00 0.01 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 0.11 0.07 0.03 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 -0.11 0.07 0.12 13 14 15 A A A Frequencies -- 448.0813 490.1168 558.0333 Red. masses -- 2.8213 4.8934 6.7869 Frc consts -- 0.3337 0.6926 1.2452 IR Inten -- 6.1169 0.6704 1.6893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 2 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 3 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 4 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 5 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 6 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 7 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 8 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 9 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 10 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 11 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 12 1 -0.35 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 15 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 16 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 17 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.9988 711.1066 747.8507 Red. masses -- 1.1939 2.2570 1.1284 Frc consts -- 0.3476 0.6724 0.3718 IR Inten -- 23.6466 0.2144 5.8730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 2 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 3 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 4 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 5 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 6 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 7 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 8 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 9 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 10 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 11 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 15 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.6011 821.9288 853.9935 Red. masses -- 1.2638 5.8139 2.9228 Frc consts -- 0.4917 2.3141 1.2559 IR Inten -- 41.4650 3.1820 32.8167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 2 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 3 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 4 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 5 1 -0.13 -0.05 -0.20 0.01 -0.23 0.00 -0.17 0.18 0.00 6 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 7 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 8 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 9 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 10 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 11 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 15 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 16 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 18 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0322 898.2415 948.7442 Red. masses -- 2.8997 1.9641 1.5130 Frc consts -- 1.3656 0.9337 0.8024 IR Inten -- 60.0519 43.2493 4.0211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 2 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 3 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 4 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 5 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 6 1 0.20 0.02 0.25 -0.10 -0.07 0.03 -0.34 -0.27 0.13 7 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 8 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 9 1 0.08 0.16 0.16 0.01 0.13 0.15 0.32 -0.21 -0.22 10 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 11 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 12 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.16 14 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 15 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 16 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 17 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 18 1 -0.01 0.10 0.04 0.10 0.00 0.10 -0.22 0.48 -0.12 19 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 959.0031 962.0489 985.2742 Red. masses -- 1.5529 1.5215 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9144 2.9367 2.9926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.02 0.00 0.03 0.01 0.01 -0.01 0.00 2 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.02 3 6 0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 4 6 0.03 0.03 -0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 5 1 -0.06 -0.16 -0.22 0.22 0.03 0.27 0.21 0.10 0.34 6 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 7 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 8 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 9 1 -0.19 0.11 0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 10 6 -0.02 0.01 -0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 11 6 0.00 0.01 -0.02 0.04 0.04 0.05 0.08 0.03 0.13 12 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 13 1 0.14 0.19 0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 14 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 -0.36 -0.16 -0.51 15 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 0.05 0.01 19 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 28 29 30 A A A Frequencies -- 1037.4548 1054.8169 1106.2082 Red. masses -- 1.3557 1.2912 1.7956 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2201 6.1867 5.2015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 2 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 3 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 4 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 5 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 6 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 7 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 8 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 9 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 11 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 15 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 16 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2196 1185.6983 1194.5110 Red. masses -- 1.3588 13.4902 1.0617 Frc consts -- 1.0908 11.1742 0.8926 IR Inten -- 6.2786 185.4200 2.8532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 2 6 -0.02 0.08 0.00 0.01 -0.01 -0.01 0.01 -0.04 0.00 3 6 0.05 0.05 -0.06 0.00 -0.05 0.00 0.02 0.03 -0.02 4 6 0.00 -0.04 0.02 0.04 0.07 0.04 -0.01 0.00 0.01 5 1 -0.28 0.06 0.16 0.05 -0.03 -0.07 0.24 -0.12 -0.12 6 1 0.05 0.04 -0.02 0.01 -0.01 0.04 -0.03 -0.03 0.02 7 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.02 0.00 0.01 8 6 -0.01 -0.07 0.03 0.00 0.03 -0.01 -0.01 0.01 0.00 9 1 0.16 -0.09 -0.07 -0.16 -0.01 -0.11 0.03 -0.01 -0.01 10 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.27 -0.17 -0.14 -0.22 0.11 0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.06 0.07 -0.31 0.04 -0.14 0.62 -0.08 14 1 0.31 0.38 -0.31 -0.06 -0.08 0.05 -0.34 -0.41 0.34 15 8 0.00 0.01 0.00 0.06 0.34 -0.05 0.00 0.00 0.00 16 8 0.00 0.02 0.01 -0.10 0.45 0.35 0.00 0.01 0.01 17 16 0.00 -0.01 -0.01 0.01 -0.40 -0.16 0.00 -0.01 0.00 18 1 -0.02 0.05 -0.02 -0.21 -0.15 -0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 -0.01 -0.03 -0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7849 1307.3472 1322.7581 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2627 1.1702 1.2250 IR Inten -- 1.4711 20.4053 25.6589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 2 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 3 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 4 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 5 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 6 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 7 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 8 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 9 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 10 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 11 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2724 1382.5843 1446.7604 Red. masses -- 1.8928 1.9373 6.5340 Frc consts -- 2.0605 2.1819 8.0579 IR Inten -- 5.7080 11.0023 22.7694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.04 0.07 0.00 -0.05 0.05 -0.03 -0.03 2 6 -0.04 0.09 0.01 -0.04 0.09 0.00 -0.11 0.36 -0.02 3 6 0.08 0.04 -0.07 -0.06 -0.06 0.05 -0.23 -0.24 0.22 4 6 0.04 -0.07 0.00 0.06 -0.06 -0.02 0.05 0.00 -0.03 5 1 -0.20 0.04 0.12 0.42 -0.20 -0.22 -0.05 -0.02 0.04 6 1 0.15 0.24 -0.11 -0.04 -0.16 0.09 0.06 0.04 -0.02 7 6 0.08 -0.10 -0.02 -0.05 0.02 0.03 0.17 -0.18 -0.06 8 6 -0.09 -0.04 0.07 -0.05 0.03 0.03 0.20 0.03 -0.15 9 1 -0.24 0.08 0.20 -0.26 0.08 0.18 -0.22 0.05 0.11 10 6 -0.03 0.07 0.00 0.04 0.13 -0.06 -0.06 -0.16 0.08 11 6 0.04 0.06 -0.04 -0.01 -0.13 0.04 0.00 0.18 -0.05 12 1 0.13 -0.11 -0.05 0.46 -0.17 -0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 0.09 -0.17 -0.01 -0.15 0.39 -0.01 14 1 -0.25 -0.31 0.25 0.13 0.06 -0.10 -0.26 -0.20 0.23 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 0.18 -0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 -0.23 0.15 0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.1138 1650.0208 1661.7794 Red. masses -- 8.4113 9.6648 9.8387 Frc consts -- 12.2953 15.5033 16.0080 IR Inten -- 116.2078 76.2195 9.7743 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 -0.08 -0.01 0.05 2 6 -0.34 -0.20 0.24 0.43 0.03 -0.24 0.08 0.02 -0.04 3 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.17 -0.03 4 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 5 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 6 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 7 6 0.16 0.00 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 8 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 9 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 10 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 11 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 -0.31 -0.18 0.25 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 14 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 -0.18 0.03 0.11 15 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 43 44 45 A A A Frequencies -- 1735.5219 2708.0498 2717.0886 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0518 4.7360 4.7625 IR Inten -- 37.1824 39.7779 50.7831 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 2 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 5 1 -0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 6 1 0.01 0.01 0.01 0.00 0.01 0.00 -0.44 0.52 0.42 7 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.02 -0.01 0.01 0.53 -0.29 0.00 0.00 0.00 10 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 0.13 -0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 0.08 0.22 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2747 2747.3625 2756.1444 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8372 53.2102 80.5448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 6 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 7 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 8 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 9 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 10 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 11 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7672 2765.5167 2775.8856 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7548 4.8366 4.7821 IR Inten -- 212.2288 203.3436 125.3125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 5 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 6 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 7 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 8 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 9 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 10 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 11 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 13 1 -0.22 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.14 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.761102226.023552619.97584 X 0.99948 -0.01442 -0.02897 Y 0.01346 0.99936 -0.03325 Z 0.02943 0.03284 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): 1.65761 0.81075 0.68884 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.9 (Joules/Mol) 82.82980 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.36 121.08 165.72 254.41 322.35 (Kelvin) 349.23 424.73 438.50 501.86 604.75 625.51 644.69 705.17 802.88 1011.46 1023.12 1075.99 1169.15 1182.57 1228.70 1286.31 1292.37 1365.03 1379.79 1384.17 1417.59 1492.66 1517.64 1591.58 1679.37 1705.95 1718.63 1831.25 1880.98 1903.15 1955.69 1989.23 2081.56 2266.23 2374.01 2390.93 2497.03 3896.27 3909.28 3948.39 3952.84 3965.47 3973.56 3978.96 3993.88 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095969 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= 0.090561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.270 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.775 Vibration 1 0.597 1.972 4.345 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 1.804 1.926 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 1.394 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 0.720025D-44 -44.142652 -101.642213 Total V=0 0.373201D+17 16.571943 38.158308 Vib (Bot) 0.932411D-58 -58.030393 -133.619917 Vib (Bot) 1 0.325075D+01 0.511983 1.178885 Vib (Bot) 2 0.244564D+01 0.388392 0.894305 Vib (Bot) 3 0.177621D+01 0.249495 0.574484 Vib (Bot) 4 0.113712D+01 0.055808 0.128502 Vib (Bot) 5 0.881380D+00 -0.054837 -0.126266 Vib (Bot) 6 0.806814D+00 -0.093226 -0.214662 Vib (Bot) 7 0.645951D+00 -0.189801 -0.437032 Vib (Bot) 8 0.622303D+00 -0.205998 -0.474328 Vib (Bot) 9 0.529341D+00 -0.276265 -0.636123 Vib (Bot) 10 0.417642D+00 -0.379196 -0.873132 Vib (Bot) 11 0.399285D+00 -0.398717 -0.918079 Vib (Bot) 12 0.383310D+00 -0.416450 -0.958911 Vib (Bot) 13 0.338264D+00 -0.470744 -1.083927 Vib (Bot) 14 0.279051D+00 -0.554316 -1.276359 Vib (V=0) 0.483284D+03 2.684202 6.180604 Vib (V=0) 1 0.378897D+01 0.578522 1.332095 Vib (V=0) 2 0.299622D+01 0.476574 1.097353 Vib (V=0) 3 0.234525D+01 0.370189 0.852391 Vib (V=0) 4 0.174220D+01 0.241097 0.555146 Vib (V=0) 5 0.151333D+01 0.179933 0.414310 Vib (V=0) 6 0.144918D+01 0.161123 0.371000 Vib (V=0) 7 0.131686D+01 0.119538 0.275246 Vib (V=0) 8 0.129829D+01 0.113371 0.261045 Vib (V=0) 9 0.122815D+01 0.089251 0.205509 Vib (V=0) 10 0.115148D+01 0.061256 0.141047 Vib (V=0) 11 0.113987D+01 0.056854 0.130911 Vib (V=0) 12 0.113002D+01 0.053087 0.122236 Vib (V=0) 13 0.110367D+01 0.042841 0.098645 Vib (V=0) 14 0.107260D+01 0.030437 0.070085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902041D+06 5.955226 13.712415 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003423 0.000001848 0.000010253 2 6 0.000006497 -0.000001337 -0.000000482 3 6 -0.000002023 0.000002545 -0.000000500 4 6 0.000009796 -0.000007063 0.000003533 5 1 -0.000000703 0.000000298 -0.000000975 6 1 0.000000924 -0.000001651 0.000002292 7 6 -0.000001576 -0.000000687 -0.000000340 8 6 0.000000664 -0.000000053 0.000000990 9 1 0.000000057 -0.000001125 0.000001857 10 6 -0.000001157 0.000000831 -0.000001441 11 6 0.000001149 -0.000000652 0.000000845 12 1 0.000001025 -0.000000525 0.000001731 13 1 0.000000295 -0.000000025 0.000000341 14 1 -0.000000328 0.000000117 -0.000000581 15 8 -0.000009350 0.000005303 -0.000010813 16 8 -0.000002501 0.000001710 -0.000004058 17 16 -0.000005152 -0.000004045 -0.000002840 18 1 -0.000002770 0.000001554 -0.000002055 19 1 0.000001731 0.000002956 0.000002244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010813 RMS 0.000003517 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 0.000034257 RMS 0.000007677 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 --- -0.03921 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06441 0.07427 0.08136 0.08681 Eigenvalues --- 0.09755 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19685 0.24028 0.26149 0.26251 0.26429 Eigenvalues --- 0.26928 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31184 0.40348 0.41843 0.44151 0.46900 Eigenvalues --- 0.49349 0.60790 0.64170 0.67694 0.70872 Eigenvalues --- 0.89996 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D18 D2 1 0.70896 0.30520 -0.29614 -0.25694 0.23895 R19 R18 A29 R1 D4 1 0.17491 -0.14853 0.13240 -0.12599 -0.11696 Angle between quadratic step and forces= 88.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026712 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59707 0.00000 0.00000 -0.00006 -0.00006 2.59701 R2 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R3 2.04603 0.00000 0.00000 -0.00001 -0.00001 2.04602 R4 2.75958 -0.00001 0.00000 0.00006 0.00006 2.75963 R5 2.76008 0.00000 0.00000 0.00002 0.00002 2.76011 R6 2.58604 -0.00001 0.00000 -0.00006 -0.00006 2.58598 R7 2.75833 0.00000 0.00000 0.00002 0.00002 2.75835 R8 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R9 3.97365 -0.00002 0.00000 0.00048 0.00048 3.97413 R10 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.55875 0.00000 0.00000 -0.00001 -0.00001 2.55873 R13 2.55791 0.00000 0.00000 -0.00001 -0.00001 2.55789 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 2.73751 0.00000 0.00000 0.00002 0.00002 2.73753 R16 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R17 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.74361 0.00000 0.00000 -0.00006 -0.00006 2.74355 R19 4.08126 0.00000 0.00000 0.00027 0.00027 4.08153 R20 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 A1 2.14315 0.00000 0.00000 0.00004 0.00004 2.14319 A2 2.11782 0.00000 0.00000 0.00004 0.00004 2.11786 A3 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A4 2.12207 -0.00001 0.00000 0.00001 0.00001 2.12208 A5 2.10224 0.00001 0.00000 0.00001 0.00001 2.10224 A6 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A7 2.11243 -0.00002 0.00000 0.00001 0.00001 2.11244 A8 2.06088 0.00000 0.00000 -0.00002 -0.00002 2.06087 A9 2.10317 0.00001 0.00000 0.00000 0.00000 2.10318 A10 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A11 1.70434 -0.00003 0.00000 -0.00006 -0.00006 1.70428 A12 2.16414 0.00000 0.00000 0.00001 0.00001 2.16416 A13 1.74819 0.00002 0.00000 0.00000 0.00000 1.74819 A14 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A15 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A16 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A17 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A18 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A19 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A20 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A21 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A22 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A23 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A24 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12096 0.00000 0.00000 0.00001 0.00001 2.12096 A26 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A27 2.11818 -0.00002 0.00000 0.00000 0.00000 2.11817 A28 1.98678 -0.00001 0.00000 0.00020 0.00020 1.98698 A29 2.27709 0.00000 0.00000 0.00006 0.00006 2.27715 D1 -0.47138 0.00000 0.00000 0.00018 0.00018 -0.47120 D2 2.79849 0.00000 0.00000 0.00013 0.00013 2.79862 D3 3.06059 0.00000 0.00000 -0.00007 -0.00007 3.06052 D4 0.04728 0.00000 0.00000 -0.00012 -0.00012 0.04716 D5 0.02124 0.00001 0.00000 0.00030 0.00030 0.02154 D6 -2.99677 0.00001 0.00000 0.00028 0.00028 -2.99649 D7 3.03810 0.00000 0.00000 0.00034 0.00034 3.03844 D8 0.02009 0.00001 0.00000 0.00032 0.00032 0.02041 D9 -0.12142 -0.00001 0.00000 -0.00018 -0.00018 -0.12161 D10 3.02162 -0.00001 0.00000 -0.00017 -0.00017 3.02145 D11 -3.13976 0.00000 0.00000 -0.00023 -0.00023 -3.14000 D12 0.00327 0.00000 0.00000 -0.00021 -0.00021 0.00306 D13 -2.90583 0.00001 0.00000 -0.00005 -0.00005 -2.90588 D14 -1.03552 0.00002 0.00000 -0.00010 -0.00010 -1.03562 D15 0.37613 0.00001 0.00000 -0.00023 -0.00023 0.37590 D16 0.10920 0.00001 0.00000 -0.00003 -0.00003 0.10917 D17 1.97951 0.00001 0.00000 -0.00008 -0.00008 1.97943 D18 -2.89203 0.00000 0.00000 -0.00021 -0.00021 -2.89224 D19 -0.03390 -0.00001 0.00000 -0.00023 -0.00023 -0.03413 D20 3.11843 0.00000 0.00000 -0.00025 -0.00025 3.11818 D21 -3.05259 0.00000 0.00000 -0.00025 -0.00025 -3.05284 D22 0.09974 0.00000 0.00000 -0.00028 -0.00028 0.09946 D23 0.69767 0.00000 0.00000 -0.00039 -0.00039 0.69728 D24 2.87550 0.00000 0.00000 -0.00040 -0.00040 2.87509 D25 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D26 3.13228 0.00000 0.00000 -0.00001 -0.00001 3.13227 D27 3.12839 0.00000 0.00000 0.00002 0.00002 3.12840 D28 -0.00780 0.00000 0.00000 0.00001 0.00001 -0.00780 D29 0.02334 0.00000 0.00000 0.00002 0.00002 0.02336 D30 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12592 D31 -3.12945 0.00000 0.00000 0.00004 0.00004 -3.12942 D32 0.00448 0.00000 0.00000 0.00002 0.00002 0.00449 D33 0.00144 0.00000 0.00000 0.00011 0.00011 0.00155 D34 3.13783 0.00000 0.00000 0.00012 0.00012 3.13795 D35 -3.13279 0.00000 0.00000 0.00013 0.00013 -3.13267 D36 0.00360 0.00000 0.00000 0.00014 0.00014 0.00373 D37 -1.78206 0.00000 0.00000 0.00051 0.00051 -1.78155 D38 -2.34499 0.00000 0.00000 0.00048 0.00048 -2.34452 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000786 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.194112D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0837 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4606 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3685 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4596 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,15) 2.1028 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R12 R(7,11) 1.354 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4519 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1597 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.7932 -DE/DX = 0.0 ! ! A2 A(2,1,19) 121.3422 -DE/DX = 0.0 ! ! A3 A(6,1,19) 112.4718 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5857 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4493 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5743 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0331 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.0798 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.5029 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.2071 -DE/DX = 0.0 ! ! A11 A(3,4,15) 97.6516 -DE/DX = 0.0 ! ! A12 A(3,4,18) 123.9963 -DE/DX = 0.0 ! ! A13 A(9,4,15) 100.164 -DE/DX = 0.0 ! ! A14 A(9,4,18) 113.3653 -DE/DX = 0.0 ! ! A15 A(2,7,5) 117.0394 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3605 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6827 -DE/DX = 0.0 ! ! A19 A(3,8,12) 116.9646 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3497 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.2218 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.8863 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.8905 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.8149 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.5218 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.6626 -DE/DX = 0.0 ! ! A27 A(4,15,17) 121.3625 -DE/DX = 0.0 ! ! A28 A(17,15,18) 113.8338 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.4677 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -27.008 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 160.3417 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 175.359 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 2.7087 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 1.2171 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -171.7021 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 174.0702 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 1.151 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -6.957 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 173.1259 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.8953 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.1876 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -166.4918 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -59.3309 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) 21.5506 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 6.2565 -DE/DX = 0.0 ! ! D17 D(8,3,4,15) 113.4174 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -165.7011 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) -1.9421 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) 178.6729 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -174.9004 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) 5.7146 -DE/DX = 0.0 ! ! D23 D(3,4,15,17) 39.9737 -DE/DX = 0.0 ! ! D24 D(9,4,15,17) 164.7538 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -0.8432 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 179.4666 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.2433 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.447 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 1.3373 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -179.1017 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.3045 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.2565 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) 0.0824 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.7843 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.4958 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 0.206 -DE/DX = 0.0 ! ! D37 D(4,15,17,16) -102.1044 -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 Sun Feb 25 20:09:06 2018.