Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4496. 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 30-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_ts_pm 6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine gfprint 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 0.0123 2.08808 -0.47175 C 0.83048 1.01863 -0.32054 C 0.49244 -0.30033 -0.88358 C -0.64313 -0.50892 -1.60569 H 2.26913 2.10017 0.91788 H -0.82717 2.12744 -1.15514 C 2.03148 1.11498 0.51532 C 1.36862 -1.42448 -0.53982 H -1.20483 0.28991 -2.07492 C 2.46341 -1.26283 0.23433 C 2.80907 0.04203 0.7734 H 1.09585 -2.4002 -0.9418 H 3.11778 -2.09855 0.48214 H 3.70388 0.11313 1.38846 O -1.80141 1.1326 0.51707 H 0.16556 3.01973 0.05777 H -0.91459 -1.48746 -1.98035 S -2.1077 -0.24862 0.27773 O -1.93238 -1.41876 1.06445 Add virtual bond connecting atoms O15 and C1 Dist= 4.30D+00. Add virtual bond connecting atoms O15 and H6 Dist= 4.11D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0832 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.276 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0825 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4664 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3618 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4661 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0834 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0824 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.176 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.35 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3506 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.09 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4535 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.09 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0881 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4349 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4209 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.545 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 95.8174 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 122.6291 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 112.7714 calculate D2E/DX2 analytically ! ! A5 A(15,1,16) 105.165 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 121.6925 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 120.4166 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 117.6803 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 122.0772 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 117.3658 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 120.3455 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 123.301 calculate D2E/DX2 analytically ! ! A13 A(3,4,17) 122.0833 calculate D2E/DX2 analytically ! ! A14 A(9,4,17) 112.7454 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 116.633 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.9036 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.4631 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.8064 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 116.7665 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.4269 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.8512 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.6821 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.4664 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.3724 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.9912 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.6354 calculate D2E/DX2 analytically ! ! A27 A(1,15,18) 120.115 calculate D2E/DX2 analytically ! ! A28 A(6,15,18) 114.0461 calculate D2E/DX2 analytically ! ! A29 A(15,18,19) 132.3801 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -12.4886 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 172.9081 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 58.2172 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -116.3862 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 170.3936 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -4.2097 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,18) -39.5969 calculate D2E/DX2 analytically ! ! D8 D(16,1,15,18) -165.6942 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.3049 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -173.424 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 176.05 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) 1.3211 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,5) -5.5648 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,11) 174.6142 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,5) 179.62 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,11) -0.2011 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) 19.6007 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,17) -177.1058 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,9) -165.8241 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,17) -2.5307 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,10) -1.5993 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,12) 178.558 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,10) -176.4242 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,12) 3.7331 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -0.7398 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 179.6204 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.4478 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.192 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 0.7032 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -179.5082 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.4614 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.3272 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) 0.5066 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) -179.8383 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.2906 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 0.3645 calculate D2E/DX2 analytically ! ! D37 D(1,15,18,19) 103.5539 calculate D2E/DX2 analytically ! ! D38 D(6,15,18,19) 134.4135 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 0.012304 2.088077 -0.471747 2 6 0 0.830476 1.018630 -0.320542 3 6 0 0.492441 -0.300329 -0.883578 4 6 0 -0.643131 -0.508921 -1.605691 5 1 0 2.269125 2.100172 0.917877 6 1 0 -0.827171 2.127439 -1.155135 7 6 0 2.031476 1.114984 0.515323 8 6 0 1.368616 -1.424483 -0.539824 9 1 0 -1.204826 0.289913 -2.074922 10 6 0 2.463410 -1.262827 0.234329 11 6 0 2.809067 0.042032 0.773402 12 1 0 1.095849 -2.400201 -0.941801 13 1 0 3.117776 -2.098550 0.482144 14 1 0 3.703876 0.113129 1.388458 15 8 0 -1.801412 1.132603 0.517071 16 1 0 0.165562 3.019734 0.057773 17 1 0 -0.914594 -1.487461 -1.980345 18 16 0 -2.107699 -0.248621 0.277733 19 8 0 -1.932384 -1.418756 1.064452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354985 0.000000 3 C 2.470753 1.473408 0.000000 4 C 2.908577 2.481237 1.361794 0.000000 5 H 2.650366 2.184748 3.487729 4.653708 0.000000 6 H 1.083184 2.161896 2.776540 2.680908 3.726281 7 C 2.449137 1.466409 2.515684 3.780118 1.090469 8 C 3.765939 2.511271 1.466142 2.453865 3.919056 9 H 2.699068 2.784121 2.156015 1.083427 4.929728 10 C 4.211297 2.859965 2.461877 3.688447 3.437259 11 C 3.682198 2.462779 2.868719 4.228629 2.132686 12 H 4.641084 3.484938 2.185624 2.653628 5.008826 13 H 5.299218 3.948779 3.462828 4.585891 4.305733 14 H 4.581319 3.463674 3.955554 5.314917 2.495656 15 O 2.276018 2.764312 3.045796 2.922727 4.203107 16 H 1.082527 2.142347 3.466383 3.984031 2.451602 17 H 3.989922 3.475731 2.142878 1.082404 5.604183 18 S 3.242883 3.255262 2.848165 2.400000 5.008313 19 O 4.294135 3.936046 3.305371 3.101554 5.482428 6 7 8 9 10 6 H 0.000000 7 C 3.462276 0.000000 8 C 4.220929 2.828712 0.000000 9 H 2.089290 4.226554 3.452287 0.000000 10 C 4.924676 2.433004 1.350563 4.604302 0.000000 11 C 4.614153 1.349992 2.439288 4.928056 1.453525 12 H 4.923722 3.918563 1.089960 3.716690 2.132399 13 H 6.008517 3.392337 2.135028 5.561315 1.089973 14 H 5.572943 2.136118 3.396463 6.010126 2.182665 15 O 2.176032 3.832929 4.207706 2.790066 4.899667 16 H 1.803567 2.705376 4.642793 3.725356 4.863292 17 H 3.708924 4.656222 2.700392 1.803396 4.045510 18 S 3.055900 4.364474 3.759763 2.576855 4.682471 19 O 4.327073 4.736409 3.670196 3.647542 4.476206 11 12 13 14 15 11 C 0.000000 12 H 3.441154 0.000000 13 H 2.182252 2.491345 0.000000 14 H 1.088132 4.306825 2.460984 0.000000 15 O 4.744636 4.796158 5.885574 5.666290 0.000000 16 H 4.045609 5.589300 5.923891 4.768516 2.764273 17 H 4.877307 2.439990 4.764167 5.936412 3.726697 18 S 4.950228 4.047132 5.547036 5.927814 1.434878 19 O 4.969906 3.762776 5.128871 5.849708 2.612702 16 17 18 19 16 H 0.000000 17 H 5.063148 0.000000 18 S 3.987260 2.838510 0.000000 19 O 5.011484 3.211138 1.420872 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 -0.012304 2.088077 0.471747 2 6 0 -0.830476 1.018630 0.320542 3 6 0 -0.492441 -0.300329 0.883578 4 6 0 0.643131 -0.508921 1.605691 5 1 0 -2.269125 2.100172 -0.917877 6 1 0 0.827171 2.127439 1.155135 7 6 0 -2.031476 1.114984 -0.515323 8 6 0 -1.368616 -1.424483 0.539824 9 1 0 1.204826 0.289913 2.074922 10 6 0 -2.463410 -1.262827 -0.234329 11 6 0 -2.809067 0.042032 -0.773402 12 1 0 -1.095849 -2.400201 0.941801 13 1 0 -3.117776 -2.098550 -0.482144 14 1 0 -3.703876 0.113129 -1.388458 15 8 0 1.801412 1.132603 -0.517071 16 1 0 -0.165562 3.019734 -0.057773 17 1 0 0.914594 -1.487461 1.980345 18 16 0 2.107699 -0.248621 -0.277733 19 8 0 1.932384 -1.418756 -1.064452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6328420 0.7907471 0.6690753 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.023251204991 3.945893824737 0.891472483691 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.569372218080 1.924931883774 0.605736443768 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.930578649060 -0.567539407835 1.669720286724 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.215341434432 -0.961721165056 3.034316093720 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 -4.288024825897 3.968750069688 -1.734536303994 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 1.563126640542 4.020277222037 2.182888646192 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 -3.838933303361 2.107014559506 -0.973819490296 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 -2.586309447214 -2.691882596161 1.020119369640 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 2.276791157253 0.547856318746 3.921034176780 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 -4.655170278612 -2.386397024846 -0.442817785312 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 -5.308367340264 0.079429128314 -1.461518120945 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 -2.070854522313 -4.535722399979 1.779745811359 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 -5.891742812014 -3.965684615662 -0.911120266933 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 -6.999311291272 0.213782990108 -2.623805517333 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 3.404175314720 2.140309631718 -0.977122731576 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 43 - 43 -0.312866849621 5.706470405023 -0.109175298194 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 1.728332156446 -2.810893776017 3.742309548310 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 S18 Shell 18 SPD 6 bf 45 - 53 3.982973858270 -0.469825457451 -0.524839458384 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 3.651676517461 -2.681060145383 -2.011522911922 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.1611892095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.682173585176E-02 A.U. after 22 cycles NFock= 21 Conv=0.41D-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=1.43D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=6.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=4.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.01D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.87D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.97D-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 -- -1.17266 -1.09779 -1.08907 -1.01651 -0.99131 Alpha occ. eigenvalues -- -0.90410 -0.84346 -0.77158 -0.74117 -0.71509 Alpha occ. eigenvalues -- -0.63252 -0.61058 -0.59287 -0.56046 -0.54055 Alpha occ. eigenvalues -- -0.53580 -0.52784 -0.52062 -0.50855 -0.49480 Alpha occ. eigenvalues -- -0.48167 -0.45253 -0.43683 -0.43255 -0.42571 Alpha occ. eigenvalues -- -0.40184 -0.38605 -0.34412 -0.31429 Alpha virt. eigenvalues -- -0.03545 -0.00682 0.02231 0.03429 0.04220 Alpha virt. eigenvalues -- 0.09284 0.10703 0.13890 0.14190 0.15503 Alpha virt. eigenvalues -- 0.16765 0.18363 0.19031 0.19558 0.20731 Alpha virt. eigenvalues -- 0.20982 0.21410 0.21697 0.21837 0.22354 Alpha virt. eigenvalues -- 0.22412 0.22577 0.23323 0.29277 0.30208 Alpha virt. eigenvalues -- 0.30750 0.31365 0.34397 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17266 -1.09779 -1.08907 -1.01651 -0.99131 1 1 C 1S 0.03269 -0.17763 -0.08931 -0.32045 0.32780 2 1PX 0.00156 0.03676 0.04864 0.03372 -0.09196 3 1PY -0.02173 0.07800 0.04317 0.09053 -0.04728 4 1PZ 0.00041 0.00664 0.00565 -0.01496 -0.03909 5 2 C 1S 0.05062 -0.31717 -0.23781 -0.26935 0.31399 6 1PX 0.01913 -0.00049 0.03709 -0.16253 -0.03939 7 1PY -0.01289 0.04476 0.05045 -0.04952 0.18721 8 1PZ 0.00461 0.00038 0.01016 -0.08487 -0.08460 9 3 C 1S 0.07746 -0.31616 -0.25198 -0.29002 -0.29417 10 1PX 0.02996 0.02270 0.04716 -0.15050 -0.04522 11 1PY 0.00491 -0.02906 -0.00022 -0.08252 0.18700 12 1PZ -0.00637 0.03167 0.03459 -0.06900 -0.06662 13 4 C 1S 0.08108 -0.16469 -0.10142 -0.33189 -0.29611 14 1PX 0.00283 0.06751 0.06067 0.07594 0.08945 15 1PY 0.01059 -0.03132 0.00175 -0.04948 0.03662 16 1PZ -0.03880 0.04734 0.03371 0.05235 0.04448 17 5 H 1S 0.00445 -0.07694 -0.07290 0.04088 0.17472 18 6 H 1S 0.02166 -0.07583 -0.01847 -0.14399 0.09974 19 7 C 1S 0.01613 -0.24516 -0.23709 0.15936 0.37566 20 1PX 0.00793 -0.03216 -0.01431 -0.12464 0.03815 21 1PY -0.00501 0.06925 0.07502 -0.11861 0.01904 22 1PZ 0.00483 -0.03738 -0.02876 -0.05241 0.01978 23 8 C 1S 0.02841 -0.24289 -0.24651 0.13973 -0.37048 24 1PX 0.01168 0.00891 0.02067 -0.15746 -0.02996 25 1PY 0.01245 -0.08317 -0.07430 -0.01731 -0.01907 26 1PZ 0.00090 0.02520 0.03133 -0.09978 -0.01606 27 9 H 1S 0.03902 -0.06997 -0.02431 -0.14767 -0.08843 28 10 C 1S 0.01231 -0.22145 -0.23971 0.37292 -0.17479 29 1PX 0.00699 -0.05755 -0.05679 0.00927 -0.09170 30 1PY 0.00417 -0.06068 -0.06115 0.06908 0.07030 31 1PZ 0.00287 -0.02454 -0.02398 -0.00896 -0.07863 32 11 C 1S 0.01020 -0.21921 -0.23420 0.37454 0.16063 33 1PX 0.00608 -0.07391 -0.07222 0.04356 0.04050 34 1PY 0.00007 -0.00327 0.00065 -0.04005 0.13942 35 1PZ 0.00345 -0.04825 -0.04850 0.03913 -0.00686 36 12 H 1S 0.01076 -0.07421 -0.07668 0.03190 -0.16882 37 13 H 1S 0.00249 -0.06341 -0.07138 0.14258 -0.07069 38 14 H 1S 0.00192 -0.06228 -0.06906 0.14192 0.06393 39 15 O 1S 0.41657 -0.35323 0.48917 0.11721 0.02339 40 1PX 0.03465 -0.00848 0.04695 0.04557 -0.01443 41 1PY -0.24477 0.09183 -0.15022 -0.04711 0.00965 42 1PZ 0.01934 -0.04533 0.03426 -0.02369 0.00076 43 16 H 1S 0.00779 -0.05840 -0.03039 -0.10863 0.14895 44 17 H 1S 0.02937 -0.04957 -0.03931 -0.11444 -0.13629 45 18 S 1S 0.62991 0.02978 0.05193 0.02615 -0.00458 46 1PX -0.10632 0.03500 -0.01102 0.03342 0.01727 47 1PY 0.01376 -0.30641 0.35572 0.05730 -0.00104 48 1PZ -0.18884 -0.10183 0.04589 -0.05510 -0.03929 49 1D 0 -0.03412 0.01448 -0.02370 -0.00817 -0.00165 50 1D+1 0.00872 0.00498 -0.00072 0.00468 0.00343 51 1D-1 0.03989 0.04767 -0.04815 -0.00557 0.00571 52 1D+2 -0.09048 -0.00191 -0.01927 -0.01583 -0.00511 53 1D-2 -0.01030 0.02187 -0.02615 -0.00360 -0.00161 54 19 O 1S 0.46267 0.41905 -0.38683 -0.00841 0.04738 55 1PX 0.01697 0.02733 -0.01741 0.00885 0.00768 56 1PY 0.23350 0.10622 -0.07847 0.00927 0.01172 57 1PZ 0.12767 0.08082 -0.07750 -0.01132 -0.00271 6 7 8 9 10 O O O O O Eigenvalues -- -0.90410 -0.84346 -0.77158 -0.74117 -0.71509 1 1 C 1S 0.35698 0.28513 -0.15306 0.13928 -0.21292 2 1PX -0.02389 0.08679 -0.00802 0.12663 -0.11151 3 1PY -0.01426 0.05761 -0.17340 0.08687 -0.12230 4 1PZ -0.00566 0.04466 0.05240 0.02667 -0.05552 5 2 C 1S 0.12950 -0.18398 0.21215 -0.14534 0.16129 6 1PX 0.12659 0.17446 0.11167 0.08746 -0.12955 7 1PY 0.14538 0.16043 -0.25667 -0.02973 0.02485 8 1PZ 0.03569 0.06449 0.14816 0.06213 -0.08528 9 3 C 1S -0.12957 -0.18747 0.21875 0.13967 -0.13837 10 1PX -0.15168 0.21548 -0.03389 -0.04004 0.08216 11 1PY 0.01458 0.02345 0.29554 -0.11050 0.14000 12 1PZ -0.09802 0.13044 -0.08896 0.03082 0.05345 13 4 C 1S -0.33673 0.30381 -0.16853 -0.08627 0.23679 14 1PX 0.02740 0.09789 -0.09324 -0.15407 0.11546 15 1PY 0.00542 0.03247 0.13836 -0.02727 0.01911 16 1PZ 0.01195 0.05981 -0.08985 -0.02906 0.13668 17 5 H 1S -0.12362 -0.07338 -0.25026 -0.03191 0.06039 18 6 H 1S 0.14517 0.19547 -0.06715 0.13397 -0.16341 19 7 C 1S -0.29726 -0.18646 -0.28416 -0.06641 0.11192 20 1PX 0.14594 -0.13309 0.06094 -0.14523 0.18166 21 1PY 0.08276 -0.04960 -0.17300 -0.07185 0.10155 22 1PZ 0.07415 -0.08104 0.08555 -0.08059 0.10018 23 8 C 1S 0.28554 -0.20030 -0.29014 0.06482 -0.12431 24 1PX -0.15488 -0.12545 -0.02097 0.14336 -0.18560 25 1PY -0.06067 -0.08303 0.19400 0.05827 -0.07474 26 1PZ -0.08821 -0.06865 -0.05797 0.09130 -0.10161 27 9 H 1S -0.13680 0.20580 -0.07799 -0.10407 0.18103 28 10 C 1S 0.29182 0.28585 0.09382 -0.14055 0.19199 29 1PX 0.09945 -0.17296 -0.14570 0.00126 -0.03633 30 1PY -0.14023 0.03426 0.14192 0.09537 -0.13109 31 1PZ 0.10072 -0.12521 -0.13033 -0.01907 0.00852 32 11 C 1S -0.28214 0.28973 0.11095 0.15669 -0.19215 33 1PX -0.01805 -0.11384 -0.04975 -0.05959 0.08114 34 1PY -0.20345 -0.17301 -0.22623 0.06304 -0.08226 35 1PZ 0.03596 -0.03597 0.02229 -0.05411 0.07522 36 12 H 1S 0.11747 -0.07727 -0.25082 0.03994 -0.06631 37 13 H 1S 0.14417 0.18978 0.04793 -0.10534 0.16176 38 14 H 1S -0.13672 0.18945 0.05896 0.12120 -0.15774 39 15 O 1S 0.04624 -0.04693 -0.00609 0.42520 0.29396 40 1PX -0.02159 -0.04023 -0.00141 -0.06911 -0.02043 41 1PY 0.02393 0.02482 -0.01401 0.24533 0.15409 42 1PZ 0.00176 0.04799 -0.01117 -0.04187 -0.04413 43 16 H 1S 0.15979 0.13976 -0.17485 0.09496 -0.13960 44 17 H 1S -0.15066 0.14920 -0.18440 -0.05714 0.14865 45 18 S 1S -0.03144 0.03189 -0.02339 -0.42227 -0.30005 46 1PX 0.01777 -0.02733 -0.00459 -0.01603 -0.01924 47 1PY 0.00388 -0.02379 0.01033 0.00127 0.00285 48 1PZ -0.04758 0.06948 -0.02894 -0.08191 -0.00380 49 1D 0 -0.00250 0.00511 -0.00154 -0.00408 0.00011 50 1D+1 0.00415 -0.00450 0.00126 0.00383 -0.00098 51 1D-1 0.00564 0.00457 0.00085 0.00967 -0.00085 52 1D+2 -0.00474 0.00838 0.00011 -0.01074 -0.00762 53 1D-2 -0.00214 0.00025 -0.00188 -0.00146 0.00029 54 19 O 1S 0.05050 -0.01713 0.01643 0.41064 0.30765 55 1PX 0.00646 -0.00787 -0.00029 -0.02545 -0.02590 56 1PY 0.00465 -0.00429 0.00090 -0.16688 -0.15891 57 1PZ -0.01109 0.02031 -0.01529 -0.13520 -0.09964 11 12 13 14 15 O O O O O Eigenvalues -- -0.63252 -0.61058 -0.59287 -0.56046 -0.54055 1 1 C 1S 0.07285 -0.05099 0.02886 0.04015 -0.02476 2 1PX 0.21449 0.19208 0.17986 -0.07069 0.13762 3 1PY 0.15729 -0.18893 0.31677 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31 1PZ 0.95205 32 11 C 1S 1.10654 33 1PX 1.05885 34 1PY 0.98191 35 1PZ 1.04551 36 12 H 1S 0.83913 37 13 H 1S 0.85601 38 14 H 1S 0.84743 39 15 O 1S 1.87993 40 1PX 1.62306 41 1PY 1.42661 42 1PZ 1.70369 43 16 H 1S 0.85036 44 17 H 1S 0.82831 45 18 S 1S 1.88259 46 1PX 0.80564 47 1PY 0.77078 48 1PZ 0.86638 49 1D 0 0.07500 50 1D+1 0.01186 51 1D-1 0.11896 52 1D+2 0.20462 53 1D-2 0.08427 54 19 O 1S 1.87353 55 1PX 1.62852 56 1PY 1.45808 57 1PZ 1.65019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.178076 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083903 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.835679 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.497730 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853642 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841654 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 4.101484 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.230195 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.827504 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.072387 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.192812 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839128 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.856006 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847432 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633285 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850358 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.828310 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.820096 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 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 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.610318 Mulliken charges: 1 1 C -0.178076 2 C -0.083903 3 C 0.164321 4 C -0.497730 5 H 0.146358 6 H 0.158346 7 C -0.101484 8 C -0.230195 9 H 0.172496 10 C -0.072387 11 C -0.192812 12 H 0.160872 13 H 0.143994 14 H 0.152568 15 O -0.633285 16 H 0.149642 17 H 0.171690 18 S 1.179904 19 O -0.610318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129911 2 C -0.083903 3 C 0.164321 4 C -0.153544 7 C 0.044874 8 C -0.069323 10 C 0.071607 11 C -0.040245 15 O -0.633285 18 S 1.179904 19 O -0.610318 APT charges: 1 1 C -0.178076 2 C -0.083903 3 C 0.164321 4 C -0.497730 5 H 0.146358 6 H 0.158346 7 C -0.101484 8 C -0.230195 9 H 0.172496 10 C -0.072387 11 C -0.192812 12 H 0.160872 13 H 0.143994 14 H 0.152568 15 O -0.633285 16 H 0.149642 17 H 0.171690 18 S 1.179904 19 O -0.610318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.129911 2 C -0.083903 3 C 0.164321 4 C -0.153544 7 C 0.044874 8 C -0.069323 10 C 0.071607 11 C -0.040245 15 O -0.633285 18 S 1.179904 19 O -0.610318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5287 Y= 1.0458 Z= 2.2742 Tot= 2.5583 N-N= 3.391611892095D+02 E-N=-6.068854831130D+02 KE=-3.436473321707D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172662 -0.908188 2 O -1.097794 -1.007862 3 O -1.089069 -0.968769 4 O -1.016509 -1.019364 5 O -0.991311 -1.005652 6 O -0.904104 -0.911494 7 O -0.843455 -0.858590 8 O -0.771582 -0.777033 9 O -0.741165 -0.656064 10 O -0.715086 -0.681138 11 O -0.632516 -0.623646 12 O -0.610582 -0.581294 13 O -0.592874 -0.611090 14 O -0.560461 -0.440643 15 O -0.540550 -0.401514 16 O -0.535802 -0.430878 17 O -0.527840 -0.521738 18 O -0.520619 -0.439711 19 O -0.508547 -0.523481 20 O -0.494800 -0.485712 21 O -0.481671 -0.452709 22 O -0.452527 -0.443132 23 O -0.436828 -0.324792 24 O -0.432550 -0.385498 25 O -0.425706 -0.324645 26 O -0.401837 -0.392984 27 O -0.386046 -0.381601 28 O -0.344123 -0.283016 29 O -0.314289 -0.340129 30 V -0.035451 -0.296555 31 V -0.006824 -0.158683 32 V 0.022306 -0.133065 33 V 0.034294 -0.266189 34 V 0.042202 -0.217776 35 V 0.092841 -0.234382 36 V 0.107032 -0.028788 37 V 0.138901 -0.219392 38 V 0.141897 -0.213823 39 V 0.155026 -0.230775 40 V 0.167650 -0.198405 41 V 0.183631 -0.207183 42 V 0.190311 -0.207108 43 V 0.195582 -0.214590 44 V 0.207311 -0.222706 45 V 0.209815 -0.235017 46 V 0.214104 -0.241797 47 V 0.216973 -0.234953 48 V 0.218371 -0.260053 49 V 0.223545 -0.217687 50 V 0.224117 -0.227244 51 V 0.225769 -0.230628 52 V 0.233229 -0.242052 53 V 0.292775 -0.060341 54 V 0.302080 -0.120645 55 V 0.307505 -0.092686 56 V 0.313650 -0.102280 57 V 0.343969 -0.039767 Total kinetic energy from orbitals=-3.436473321707D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.158 7.302 124.652 23.829 1.091 46.841 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 0.003679416 0.001934014 -0.001998604 2 6 0.000009090 -0.000015710 -0.000001855 3 6 0.000013748 -0.000009735 0.000005841 4 6 0.002744327 -0.000495533 -0.003509313 5 1 0.000001310 -0.000004518 0.000002998 6 1 -0.000000201 0.000009047 -0.000001255 7 6 -0.000014041 0.000004797 -0.000004002 8 6 0.000000530 0.000020256 0.000001488 9 1 -0.000001046 -0.000001155 -0.000002306 10 6 -0.000007476 0.000004215 -0.000007766 11 6 -0.000003850 -0.000009599 -0.000002304 12 1 0.000003156 -0.000001508 0.000004344 13 1 -0.000004099 0.000001126 -0.000000295 14 1 0.000000383 0.000001318 -0.000004517 15 8 -0.003677069 -0.001938552 0.001999863 16 1 -0.000003230 0.000001464 -0.000006446 17 1 0.000003832 0.000009091 -0.000004709 18 16 -0.002747300 0.000482136 0.003543006 19 8 0.000002519 0.000008846 -0.000014167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003679416 RMS 0.001206551 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010945838 RMS 0.002344394 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 --- -0.00300 0.00252 0.00424 0.00798 0.00999 Eigenvalues --- 0.01234 0.01819 0.01851 0.02222 0.02277 Eigenvalues --- 0.02371 0.02447 0.02823 0.02944 0.03044 Eigenvalues --- 0.03411 0.05202 0.06851 0.08145 0.08388 Eigenvalues --- 0.09204 0.10374 0.10777 0.10933 0.11140 Eigenvalues --- 0.11253 0.12450 0.14691 0.14835 0.16459 Eigenvalues --- 0.17392 0.23054 0.25882 0.26226 0.26553 Eigenvalues --- 0.26767 0.27375 0.27480 0.27791 0.28011 Eigenvalues --- 0.34644 0.39493 0.40799 0.44459 0.45914 Eigenvalues --- 0.49857 0.59782 0.65235 0.70565 0.71449 Eigenvalues --- 0.83035 Eigenvectors required to have negative eigenvalues: R3 D1 D17 D2 D19 1 0.74208 0.28315 -0.27977 0.21785 -0.19763 D11 R12 A5 D5 D23 1 0.15710 0.15399 0.14420 0.13640 -0.12112 RFO step: Lambda0=4.440284318D-03 Lambda=-1.34014633D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.06436188 RMS(Int)= 0.00829018 Iteration 2 RMS(Cart)= 0.02169097 RMS(Int)= 0.00045848 Iteration 3 RMS(Cart)= 0.00014280 RMS(Int)= 0.00044879 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00044879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56055 0.00166 0.00000 0.01318 0.01318 2.57373 R2 2.04692 0.00015 0.00000 0.00094 0.00158 2.04850 R3 4.30105 0.00692 0.00000 -0.27875 -0.27901 4.02204 R4 2.04568 0.00000 0.00000 0.00048 0.00048 2.04616 R5 2.78434 0.00156 0.00000 -0.01299 -0.01306 2.77128 R6 2.77111 0.00022 0.00000 -0.00690 -0.00693 2.76418 R7 2.57342 -0.00035 0.00000 0.01136 0.01136 2.58477 R8 2.77061 0.00012 0.00000 -0.00485 -0.00488 2.76573 R9 2.04738 0.00000 0.00000 -0.00004 -0.00004 2.04735 R10 2.04545 -0.00001 0.00000 0.00021 0.00021 2.04566 R11 2.06069 0.00000 0.00000 -0.00004 -0.00004 2.06065 R12 4.11211 0.00119 0.00000 -0.01038 -0.01045 4.10166 R13 2.55112 -0.00017 0.00000 0.00341 0.00344 2.55455 R14 2.55219 -0.00026 0.00000 0.00320 0.00324 2.55544 R15 2.05973 0.00000 0.00000 -0.00049 -0.00049 2.05924 R16 2.74676 -0.00041 0.00000 -0.00481 -0.00474 2.74202 R17 2.05975 0.00000 0.00000 0.00016 0.00016 2.05991 R18 2.05627 0.00000 0.00000 -0.00044 -0.00044 2.05583 R19 2.71153 -0.00048 0.00000 0.01639 0.01639 2.72791 R20 2.68506 -0.00001 0.00000 0.00487 0.00487 2.68993 A1 2.17372 -0.00087 0.00000 -0.00455 -0.00500 2.16872 A2 1.67233 0.01095 0.00000 0.01609 0.01609 1.68842 A3 2.14028 -0.00094 0.00000 -0.00095 -0.00166 2.13862 A4 1.96823 0.00172 0.00000 0.00364 0.00389 1.97212 A5 1.83548 -0.00807 0.00000 -0.09355 -0.09379 1.74168 A6 2.12393 0.00444 0.00000 -0.00746 -0.00742 2.11651 A7 2.10167 -0.00353 0.00000 0.00007 0.00008 2.10175 A8 2.05391 -0.00081 0.00000 0.00495 0.00449 2.05840 A9 2.13065 0.00197 0.00000 -0.00341 -0.00340 2.12725 A10 2.04842 -0.00022 0.00000 0.00089 0.00046 2.04888 A11 2.10043 -0.00163 0.00000 0.00008 0.00010 2.10053 A12 2.15201 0.00000 0.00000 -0.00290 -0.00339 2.14862 A13 2.13076 0.00000 0.00000 -0.00743 -0.00792 2.12284 A14 1.96778 0.00000 0.00000 -0.00351 -0.00402 1.96376 A15 2.03563 -0.00032 0.00000 0.00293 0.00303 2.03866 A16 2.12762 0.00064 0.00000 -0.00188 -0.00210 2.12552 A17 2.11993 -0.00033 0.00000 -0.00107 -0.00097 2.11896 A18 2.12592 0.00044 0.00000 -0.00102 -0.00121 2.12472 A19 2.03796 -0.00021 0.00000 0.00198 0.00207 2.04003 A20 2.11930 -0.00023 0.00000 -0.00096 -0.00087 2.11843 A21 2.10925 -0.00008 0.00000 -0.00010 -0.00019 2.10906 A22 2.12375 0.00004 0.00000 -0.00158 -0.00153 2.12223 A23 2.05017 0.00004 0.00000 0.00167 0.00172 2.05190 A24 2.10089 0.00001 0.00000 -0.00176 -0.00187 2.09902 A25 2.12915 -0.00001 0.00000 -0.00078 -0.00073 2.12842 A26 2.05313 0.00000 0.00000 0.00255 0.00260 2.05573 A27 2.09640 0.00750 0.00000 0.02774 0.02617 2.12257 A28 1.99048 0.00489 0.00000 -0.00916 -0.00684 1.98364 A29 2.31047 0.00001 0.00000 -0.01904 -0.01904 2.29143 D1 -0.21797 0.00151 0.00000 -0.11123 -0.11111 -0.32908 D2 3.01782 0.00026 0.00000 -0.08036 -0.08028 2.93753 D3 1.01608 0.00623 0.00000 0.04275 0.04267 1.05875 D4 -2.03132 0.00498 0.00000 0.07362 0.07349 -1.95783 D5 2.97393 0.00387 0.00000 -0.06219 -0.06216 2.91177 D6 -0.07347 0.00262 0.00000 -0.03132 -0.03133 -0.10481 D7 -0.69110 0.00059 0.00000 -0.03303 -0.03281 -0.72390 D8 -2.89191 -0.00026 0.00000 -0.00831 -0.00922 -2.90113 D9 0.02278 0.00158 0.00000 -0.06037 -0.06040 -0.03762 D10 -3.02682 0.00012 0.00000 -0.03014 -0.03020 -3.05702 D11 3.07265 0.00264 0.00000 -0.09066 -0.09069 2.98196 D12 0.02306 0.00118 0.00000 -0.06043 -0.06050 -0.03744 D13 -0.09712 0.00069 0.00000 0.00920 0.00913 -0.08799 D14 3.04759 0.00021 0.00000 0.01568 0.01557 3.06317 D15 3.13496 -0.00080 0.00000 0.03950 0.03957 -3.10865 D16 -0.00351 -0.00128 0.00000 0.04599 0.04602 0.04251 D17 0.34210 -0.00079 0.00000 0.10000 0.09992 0.44202 D18 -3.09108 -0.00080 0.00000 0.03893 0.03899 -3.05209 D19 -2.89418 0.00079 0.00000 0.06892 0.06887 -2.82531 D20 -0.04417 0.00078 0.00000 0.00785 0.00793 -0.03624 D21 -0.02791 -0.00037 0.00000 0.03977 0.03970 0.01178 D22 3.11642 0.00011 0.00000 0.04038 0.04036 -3.12640 D23 -3.07918 -0.00200 0.00000 0.06964 0.06960 -3.00958 D24 0.06516 -0.00151 0.00000 0.07026 0.07026 0.13542 D25 -0.01291 0.00048 0.00000 -0.00691 -0.00686 -0.01977 D26 3.13497 0.00043 0.00000 -0.00702 -0.00695 3.12802 D27 3.13195 -0.00003 0.00000 -0.00012 -0.00012 3.13183 D28 -0.00335 -0.00008 0.00000 -0.00023 -0.00022 -0.00357 D29 0.01227 -0.00046 0.00000 -0.00063 -0.00061 0.01166 D30 -3.13301 0.00013 0.00000 -0.00003 0.00002 -3.13299 D31 -3.13219 -0.00096 0.00000 -0.00127 -0.00130 -3.13349 D32 0.00571 -0.00037 0.00000 -0.00067 -0.00067 0.00504 D33 0.00884 0.00042 0.00000 -0.01703 -0.01696 -0.00812 D34 -3.13877 0.00047 0.00000 -0.01693 -0.01688 3.12754 D35 -3.12921 -0.00015 0.00000 -0.01759 -0.01756 3.13642 D36 0.00636 -0.00010 0.00000 -0.01750 -0.01748 -0.01111 D37 1.80736 -0.00024 0.00000 0.01220 0.01394 1.82130 D38 2.34596 0.00023 0.00000 0.03275 0.03100 2.37696 Item Value Threshold Converged? Maximum Force 0.010946 0.000450 NO RMS Force 0.002344 0.000300 NO Maximum Displacement 0.197962 0.001800 NO RMS Displacement 0.066781 0.001200 NO Predicted change in Energy= 1.527740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012240 2.064197 -0.482901 2 6 0 0.822163 0.999148 -0.326763 3 6 0 0.498413 -0.311723 -0.898971 4 6 0 -0.669372 -0.536563 -1.574702 5 1 0 2.195097 2.071257 0.989662 6 1 0 -0.782423 2.129720 -1.242914 7 6 0 1.989744 1.095135 0.549106 8 6 0 1.399054 -1.422862 -0.588767 9 1 0 -1.224388 0.248254 -2.074495 10 6 0 2.482019 -1.260506 0.204634 11 6 0 2.785354 0.030114 0.794322 12 1 0 1.158849 -2.389821 -1.030062 13 1 0 3.155704 -2.087907 0.427756 14 1 0 3.661433 0.101465 1.435350 15 8 0 -1.696655 1.207512 0.496283 16 1 0 0.092078 2.975039 0.093209 17 1 0 -0.941826 -1.524154 -1.924376 18 16 0 -2.070587 -0.171607 0.291246 19 8 0 -1.913657 -1.320134 1.117359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361961 0.000000 3 C 2.465538 1.466499 0.000000 4 C 2.896171 2.477990 1.367804 0.000000 5 H 2.653456 2.183424 3.481992 4.645629 0.000000 6 H 1.084019 2.166154 2.778396 2.689225 3.722021 7 C 2.451950 1.462739 2.510029 3.774109 1.090447 8 C 3.763315 2.503514 1.463561 2.456823 3.915864 9 H 2.701875 2.794062 2.159508 1.083409 4.940170 10 C 4.212799 2.853688 2.460249 3.690717 3.435001 11 C 3.687183 2.459670 2.866041 4.227118 2.133735 12 H 4.637792 3.477513 2.184457 2.659622 5.005428 13 H 5.301428 3.942667 3.460669 4.587779 4.305479 14 H 4.585616 3.460106 3.952781 5.312567 2.495768 15 O 2.128371 2.658056 3.012164 2.895874 4.016866 16 H 1.082782 2.147917 3.457215 3.961450 2.458280 17 H 3.977216 3.468584 2.143766 1.082515 5.590964 18 S 3.136067 3.181289 2.834786 2.361855 4.869731 19 O 4.198799 3.866428 3.301600 3.067478 5.329137 6 7 8 9 10 6 H 0.000000 7 C 3.459280 0.000000 8 C 4.219905 2.825593 0.000000 9 H 2.103991 4.234518 3.447096 0.000000 10 C 4.923983 2.431056 1.352278 4.605240 0.000000 11 C 4.613860 1.351811 2.438422 4.935152 1.451015 12 H 4.923424 3.915236 1.089702 3.705415 2.133214 13 H 6.007360 3.392041 2.135749 5.559148 1.090059 14 H 5.570887 2.137136 3.396908 6.017625 2.181891 15 O 2.170505 3.688490 4.204714 2.784261 4.861839 16 H 1.806804 2.709801 4.638406 3.723894 4.864573 17 H 3.720295 4.644663 2.697005 1.801057 4.040409 18 S 3.051085 4.261152 3.791895 2.547365 4.681817 19 O 4.330366 4.625254 3.727663 3.622549 4.489831 11 12 13 14 15 11 C 0.000000 12 H 3.439474 0.000000 13 H 2.181180 2.490746 0.000000 14 H 1.087899 4.306703 2.462592 0.000000 15 O 4.643651 4.839880 5.865993 5.551063 0.000000 16 H 4.051898 5.584037 5.927154 4.774837 2.546799 17 H 4.868155 2.441724 4.758161 5.926246 3.727111 18 S 4.886096 4.134681 5.568209 5.851461 1.443550 19 O 4.899818 3.898197 5.173340 5.762265 2.611862 16 17 18 19 16 H 0.000000 17 H 5.038089 0.000000 18 S 3.823313 2.830629 0.000000 19 O 4.849780 3.199723 1.423447 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 0.103165 2.024063 0.552828 2 6 0 -0.771920 0.998291 0.360590 3 6 0 -0.501545 -0.342236 0.890216 4 6 0 0.654518 -0.634702 1.560193 5 1 0 -2.097837 2.165855 -0.922405 6 1 0 0.873079 2.034467 1.315862 7 6 0 -1.932244 1.168583 -0.513625 8 6 0 -1.444170 -1.406416 0.542379 9 1 0 1.238423 0.110993 2.086281 10 6 0 -2.517583 -1.175854 -0.247104 11 6 0 -2.768301 0.144216 -0.794827 12 1 0 -1.243395 -2.395931 0.952254 13 1 0 -3.222552 -1.968424 -0.498259 14 1 0 -3.639010 0.270795 -1.434646 15 8 0 1.755553 1.134172 -0.451000 16 1 0 0.036368 2.956584 0.006604 17 1 0 0.886979 -1.643106 1.877876 18 16 0 2.074478 -0.264528 -0.290495 19 8 0 1.875044 -1.378479 -1.153943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6450505 0.8036086 0.6854912 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 340.5227131396 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999673 -0.021520 -0.001286 0.013739 Ang= -2.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543932053569E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 -0.000261077 0.002199596 -0.000637630 2 6 0.001689261 -0.002535057 -0.000050627 3 6 0.001834224 0.000598858 0.001791010 4 6 -0.000212829 0.000221559 -0.002347631 5 1 0.000015922 -0.000004310 -0.000039166 6 1 0.000188459 -0.000036145 -0.000379097 7 6 -0.000447192 0.000263114 -0.000673889 8 6 -0.000491757 0.000164819 -0.000191540 9 1 -0.000035071 0.000035205 0.000010682 10 6 0.000417600 0.000431158 0.000244651 11 6 0.000119486 -0.000697075 -0.000052590 12 1 -0.000065543 -0.000003806 0.000083357 13 1 -0.000023310 0.000010517 0.000031127 14 1 -0.000024829 -0.000014076 -0.000004572 15 8 -0.002204120 0.000897220 0.001208619 16 1 0.000608701 0.000354783 -0.000176383 17 1 -0.000025951 0.000001747 0.000010381 18 16 -0.001182068 -0.001720705 0.001240664 19 8 0.000100096 -0.000167401 -0.000067367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535057 RMS 0.000867291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003571279 RMS 0.000868032 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 --- -0.00928 0.00252 0.00520 0.00800 0.01000 Eigenvalues --- 0.01233 0.01820 0.01853 0.02221 0.02277 Eigenvalues --- 0.02373 0.02461 0.02830 0.02977 0.03044 Eigenvalues --- 0.03419 0.05204 0.06847 0.08150 0.08361 Eigenvalues --- 0.09190 0.10374 0.10777 0.10933 0.11140 Eigenvalues --- 0.11253 0.12437 0.14690 0.14829 0.16448 Eigenvalues --- 0.17379 0.23036 0.25850 0.26225 0.26553 Eigenvalues --- 0.26765 0.27357 0.27478 0.27788 0.28011 Eigenvalues --- 0.34608 0.39489 0.40789 0.44439 0.45876 Eigenvalues --- 0.49856 0.59769 0.65230 0.70560 0.71446 Eigenvalues --- 0.83014 Eigenvectors required to have negative eigenvalues: R3 D1 D17 D2 D19 1 0.73423 0.30747 -0.30266 0.24033 -0.22362 R12 D11 D5 D23 A5 1 0.16731 0.13880 0.12288 -0.10714 0.10535 RFO step: Lambda0=7.826729533D-04 Lambda=-1.94185811D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04105275 RMS(Int)= 0.00112444 Iteration 2 RMS(Cart)= 0.00123549 RMS(Int)= 0.00026372 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00026371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57373 0.00274 0.00000 0.01839 0.01839 2.59212 R2 2.04850 0.00006 0.00000 0.00103 0.00116 2.04966 R3 4.02204 0.00332 0.00000 -0.18913 -0.18919 3.83285 R4 2.04616 0.00026 0.00000 0.00178 0.00178 2.04794 R5 2.77128 -0.00092 0.00000 -0.01879 -0.01878 2.75250 R6 2.76418 -0.00046 0.00000 -0.00867 -0.00867 2.75551 R7 2.58477 0.00134 0.00000 0.01809 0.01809 2.60287 R8 2.76573 -0.00030 0.00000 -0.00794 -0.00793 2.75780 R9 2.04735 0.00004 0.00000 0.00130 0.00130 2.04865 R10 2.04566 0.00000 0.00000 0.00093 0.00093 2.04658 R11 2.06065 -0.00002 0.00000 -0.00015 -0.00015 2.06049 R12 4.10166 0.00080 0.00000 -0.05262 -0.05262 4.04904 R13 2.55455 0.00035 0.00000 0.00479 0.00478 2.55933 R14 2.55544 0.00022 0.00000 0.00472 0.00471 2.56015 R15 2.05924 -0.00002 0.00000 -0.00049 -0.00049 2.05874 R16 2.74202 -0.00056 0.00000 -0.00662 -0.00663 2.73539 R17 2.05991 -0.00002 0.00000 0.00020 0.00020 2.06011 R18 2.05583 -0.00002 0.00000 -0.00040 -0.00040 2.05543 R19 2.72791 0.00192 0.00000 0.02453 0.02453 2.75245 R20 2.68993 0.00011 0.00000 0.00794 0.00794 2.69786 A1 2.16872 -0.00052 0.00000 -0.00579 -0.00680 2.16191 A2 1.68842 0.00357 0.00000 0.03231 0.03250 1.72093 A3 2.13862 -0.00018 0.00000 -0.00848 -0.00883 2.12979 A4 1.97212 0.00062 0.00000 0.00895 0.00836 1.98048 A5 1.74168 -0.00203 0.00000 -0.03315 -0.03304 1.70864 A6 2.11651 0.00057 0.00000 -0.00656 -0.00665 2.10986 A7 2.10175 -0.00049 0.00000 0.00005 -0.00005 2.10170 A8 2.05840 -0.00003 0.00000 0.00390 0.00382 2.06223 A9 2.12725 -0.00020 0.00000 -0.00800 -0.00806 2.11919 A10 2.04888 0.00022 0.00000 0.00363 0.00359 2.05247 A11 2.10053 0.00005 0.00000 0.00222 0.00215 2.10267 A12 2.14862 -0.00001 0.00000 -0.00795 -0.00877 2.13984 A13 2.12284 0.00003 0.00000 -0.01017 -0.01100 2.11184 A14 1.96376 -0.00001 0.00000 -0.00354 -0.00443 1.95933 A15 2.03866 -0.00006 0.00000 0.00409 0.00409 2.04275 A16 2.12552 0.00011 0.00000 -0.00261 -0.00262 2.12290 A17 2.11896 -0.00005 0.00000 -0.00150 -0.00150 2.11746 A18 2.12472 -0.00001 0.00000 -0.00314 -0.00314 2.12157 A19 2.04003 -0.00001 0.00000 0.00362 0.00362 2.04366 A20 2.11843 0.00002 0.00000 -0.00048 -0.00048 2.11795 A21 2.10906 -0.00016 0.00000 -0.00067 -0.00069 2.10837 A22 2.12223 0.00009 0.00000 -0.00188 -0.00187 2.12036 A23 2.05190 0.00007 0.00000 0.00254 0.00255 2.05445 A24 2.09902 -0.00010 0.00000 -0.00182 -0.00184 2.09718 A25 2.12842 0.00006 0.00000 -0.00129 -0.00128 2.12714 A26 2.05573 0.00004 0.00000 0.00310 0.00311 2.05884 A27 2.12257 0.00206 0.00000 0.00411 0.00331 2.12588 A28 1.98364 0.00156 0.00000 0.01570 0.01671 2.00035 A29 2.29143 0.00026 0.00000 -0.02754 -0.02754 2.26389 D1 -0.32908 0.00058 0.00000 -0.11083 -0.11070 -0.43978 D2 2.93753 0.00016 0.00000 -0.08619 -0.08612 2.85141 D3 1.05875 0.00167 0.00000 -0.01992 -0.01992 1.03883 D4 -1.95783 0.00125 0.00000 0.00472 0.00466 -1.95317 D5 2.91177 0.00163 0.00000 -0.04060 -0.04063 2.87114 D6 -0.10481 0.00120 0.00000 -0.01596 -0.01605 -0.12086 D7 -0.72390 0.00057 0.00000 0.05198 0.05134 -0.67256 D8 -2.90113 0.00025 0.00000 0.06018 0.06039 -2.84074 D9 -0.03762 0.00083 0.00000 -0.01579 -0.01579 -0.05341 D10 -3.05702 0.00018 0.00000 0.00407 0.00403 -3.05300 D11 2.98196 0.00121 0.00000 -0.04009 -0.04007 2.94189 D12 -0.03744 0.00056 0.00000 -0.02022 -0.02026 -0.05770 D13 -0.08799 0.00014 0.00000 -0.00984 -0.00990 -0.09789 D14 3.06317 -0.00009 0.00000 -0.00601 -0.00608 3.05709 D15 -3.10865 -0.00032 0.00000 0.01472 0.01475 -3.09390 D16 0.04251 -0.00055 0.00000 0.01855 0.01857 0.06108 D17 0.44202 -0.00037 0.00000 0.09106 0.09088 0.53290 D18 -3.05209 -0.00032 0.00000 0.01324 0.01336 -3.03873 D19 -2.82531 0.00031 0.00000 0.07068 0.07057 -2.75474 D20 -0.03624 0.00036 0.00000 -0.00713 -0.00696 -0.04319 D21 0.01178 -0.00024 0.00000 0.01044 0.01040 0.02219 D22 -3.12640 -0.00004 0.00000 0.01034 0.01032 -3.11608 D23 -3.00958 -0.00085 0.00000 0.03074 0.03077 -2.97881 D24 0.13542 -0.00066 0.00000 0.03064 0.03069 0.16611 D25 -0.01977 0.00018 0.00000 -0.00598 -0.00598 -0.02575 D26 3.12802 0.00020 0.00000 -0.00421 -0.00419 3.12382 D27 3.13183 -0.00006 0.00000 -0.00200 -0.00203 3.12981 D28 -0.00357 -0.00004 0.00000 -0.00024 -0.00024 -0.00381 D29 0.01166 -0.00014 0.00000 0.00218 0.00221 0.01388 D30 -3.13299 0.00005 0.00000 0.00124 0.00127 -3.13172 D31 -3.13349 -0.00034 0.00000 0.00229 0.00231 -3.13118 D32 0.00504 -0.00015 0.00000 0.00135 0.00136 0.00641 D33 -0.00812 0.00018 0.00000 -0.00465 -0.00462 -0.01274 D34 3.12754 0.00016 0.00000 -0.00636 -0.00635 3.12119 D35 3.13642 -0.00001 0.00000 -0.00374 -0.00371 3.13271 D36 -0.01111 -0.00003 0.00000 -0.00545 -0.00544 -0.01655 D37 1.82130 -0.00021 0.00000 -0.06645 -0.06628 1.75502 D38 2.37696 -0.00009 0.00000 -0.04268 -0.04285 2.33412 Item Value Threshold Converged? Maximum Force 0.003571 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.182651 0.001800 NO RMS Displacement 0.041056 0.001200 NO Predicted change in Energy= 3.223386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040340 2.047627 -0.469490 2 6 0 0.815362 0.985559 -0.323460 3 6 0 0.496568 -0.315594 -0.895248 4 6 0 -0.696633 -0.541442 -1.545201 5 1 0 2.164981 2.055898 1.015807 6 1 0 -0.751033 2.143813 -1.283178 7 6 0 1.969862 1.083947 0.561784 8 6 0 1.400488 -1.422996 -0.601431 9 1 0 -1.223019 0.236165 -2.086969 10 6 0 2.484570 -1.261215 0.194811 11 6 0 2.775471 0.021476 0.799253 12 1 0 1.167759 -2.386673 -1.053145 13 1 0 3.164122 -2.087032 0.406216 14 1 0 3.646946 0.094629 1.445974 15 8 0 -1.672239 1.248520 0.431704 16 1 0 0.043164 2.940795 0.138568 17 1 0 -0.967881 -1.533486 -1.884572 18 16 0 -2.032385 -0.152849 0.264534 19 8 0 -1.817002 -1.260578 1.139020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371691 0.000000 3 C 2.460559 1.456561 0.000000 4 C 2.879436 2.471945 1.377379 0.000000 5 H 2.658875 2.181911 3.472709 4.636137 0.000000 6 H 1.084631 2.171682 2.784902 2.698557 3.714324 7 C 2.456240 1.458152 2.500450 3.767156 1.090366 8 C 3.760135 2.494149 1.459363 2.462875 3.911855 9 H 2.701177 2.797597 2.163704 1.084098 4.941375 10 C 4.214842 2.846551 2.456538 3.696723 3.432114 11 C 3.693750 2.456007 2.859782 4.227156 2.135056 12 H 4.632836 3.468223 2.182842 2.668886 5.001145 13 H 5.303851 3.935723 3.456537 4.593724 4.305084 14 H 4.591218 3.455796 3.946452 5.312098 2.495564 15 O 2.028255 2.612964 2.985125 2.839705 3.964504 16 H 1.083723 2.152372 3.446507 3.938064 2.460630 17 H 3.960702 3.458701 2.146307 1.083005 5.577697 18 S 3.057635 3.122719 2.786966 2.282626 4.802172 19 O 4.085101 3.756770 3.222398 2.996235 5.183665 6 7 8 9 10 6 H 0.000000 7 C 3.454051 0.000000 8 C 4.220895 2.821705 0.000000 9 H 2.123198 4.234278 3.441283 0.000000 10 C 4.924205 2.428863 1.354773 4.603790 0.000000 11 C 4.612707 1.354341 2.437006 4.936020 1.447505 12 H 4.925442 3.911082 1.089440 3.696470 2.134957 13 H 6.006874 3.391985 2.136984 5.555198 1.090164 14 H 5.566834 2.138493 3.397297 6.018162 2.180559 15 O 2.142659 3.648137 4.200716 2.751431 4.861475 16 H 1.813088 2.709088 4.629535 3.724413 4.860093 17 H 3.732456 4.633135 2.695891 1.799369 4.039478 18 S 3.051546 4.199524 3.761354 2.517136 4.651474 19 O 4.311984 4.491140 3.661665 3.605560 4.403981 11 12 13 14 15 11 C 0.000000 12 H 3.437339 0.000000 13 H 2.179756 2.490980 0.000000 14 H 1.087689 4.306834 2.464520 0.000000 15 O 4.628483 4.846131 5.875112 5.536600 0.000000 16 H 4.052706 5.573760 5.923770 4.774643 2.427413 17 H 4.861431 2.445436 4.756844 5.919453 3.687928 18 S 4.840640 4.119122 5.546604 5.806190 1.456532 19 O 4.780158 3.870721 5.102120 5.637866 2.610905 16 17 18 19 16 H 0.000000 17 H 5.013431 0.000000 18 S 3.727520 2.767307 0.000000 19 O 4.702409 3.152395 1.427648 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 0.199205 1.987974 0.554807 2 6 0 -0.725187 0.991127 0.372236 3 6 0 -0.487001 -0.352102 0.882697 4 6 0 0.694516 -0.683481 1.508299 5 1 0 -2.013675 2.205197 -0.903134 6 1 0 0.921688 2.001605 1.363668 7 6 0 -1.878443 1.203404 -0.494451 8 6 0 -1.463747 -1.384443 0.551060 9 1 0 1.275183 0.033506 2.077530 10 6 0 -2.541830 -1.117491 -0.224750 11 6 0 -2.753671 0.206981 -0.768964 12 1 0 -1.290467 -2.380320 0.957364 13 1 0 -3.275611 -1.887320 -0.464303 14 1 0 -3.624094 0.365150 -1.401748 15 8 0 1.767627 1.125730 -0.399346 16 1 0 0.168872 2.910852 -0.012495 17 1 0 0.903407 -1.705133 1.800687 18 16 0 2.037029 -0.302075 -0.297959 19 8 0 1.742272 -1.353501 -1.217633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6688588 0.8220943 0.7008384 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1156504642 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.009140 -0.006152 0.011557 Ang= -1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582292419932E-02 A.U. after 16 cycles NFock= 15 Conv=0.88D-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 -0.008350659 0.001788742 0.002707732 2 6 0.004221177 -0.006515741 0.000923893 3 6 0.005953287 0.001886018 0.003628223 4 6 -0.006233800 0.000253822 0.000782109 5 1 0.000039060 0.000003306 -0.000043505 6 1 0.000418807 0.000322140 -0.001184721 7 6 -0.001463630 0.000909623 -0.001654374 8 6 -0.001546270 0.000882353 -0.001137740 9 1 0.000436829 0.000111201 -0.000938969 10 6 0.001259158 0.001295064 0.001041206 11 6 0.000438448 -0.002067807 -0.000279922 12 1 -0.000105359 -0.000036199 0.000157858 13 1 -0.000051762 -0.000012034 0.000069431 14 1 -0.000019354 -0.000005877 -0.000001736 15 8 0.004720272 0.006461654 -0.001156088 16 1 0.000627534 0.000670754 -0.000272693 17 1 0.000131233 -0.000176364 -0.000385640 18 16 -0.000702716 -0.005115151 -0.002657804 19 8 0.000227747 -0.000655504 0.000402742 ------------------------------------------------------------------- Cartesian Forces: Max 0.008350659 RMS 0.002498500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005928364 RMS 0.001679564 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.03852 0.00490 0.00547 0.00811 0.01000 Eigenvalues --- 0.01246 0.01828 0.01904 0.02230 0.02288 Eigenvalues --- 0.02364 0.02451 0.02833 0.02992 0.03044 Eigenvalues --- 0.03461 0.05190 0.06853 0.08162 0.08309 Eigenvalues --- 0.09163 0.10373 0.10776 0.10933 0.11139 Eigenvalues --- 0.11253 0.12423 0.14690 0.14820 0.16430 Eigenvalues --- 0.17361 0.23007 0.25815 0.26223 0.26551 Eigenvalues --- 0.26763 0.27332 0.27476 0.27781 0.28011 Eigenvalues --- 0.34151 0.39479 0.40778 0.44393 0.45584 Eigenvalues --- 0.49855 0.59714 0.65225 0.70551 0.71433 Eigenvalues --- 0.82983 Eigenvectors required to have negative eigenvalues: R3 D1 D17 D2 D19 1 0.71898 0.31317 -0.30552 0.26288 -0.24046 R12 A29 R19 R7 D11 1 0.15894 0.12810 -0.12799 -0.10389 0.10177 RFO step: Lambda0=1.634401288D-03 Lambda=-6.66030248D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03592467 RMS(Int)= 0.00046377 Iteration 2 RMS(Cart)= 0.00069892 RMS(Int)= 0.00010817 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00010817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59212 0.00483 0.00000 -0.00665 -0.00665 2.58547 R2 2.04966 0.00063 0.00000 -0.00071 -0.00057 2.04909 R3 3.83285 -0.00482 0.00000 0.15246 0.15254 3.98538 R4 2.04794 0.00045 0.00000 -0.00058 -0.00058 2.04736 R5 2.75250 -0.00379 0.00000 0.00757 0.00756 2.76006 R6 2.75551 -0.00152 0.00000 0.00322 0.00321 2.75872 R7 2.60287 0.00513 0.00000 -0.00683 -0.00683 2.59604 R8 2.75780 -0.00131 0.00000 0.00270 0.00269 2.76049 R9 2.04865 0.00034 0.00000 -0.00080 -0.00080 2.04785 R10 2.04658 0.00025 0.00000 -0.00069 -0.00069 2.04589 R11 2.06049 -0.00001 0.00000 0.00002 0.00002 2.06052 R12 4.04904 -0.00036 0.00000 0.02945 0.02930 4.07834 R13 2.55933 0.00123 0.00000 -0.00164 -0.00163 2.55770 R14 2.56015 0.00116 0.00000 -0.00167 -0.00166 2.55849 R15 2.05874 -0.00001 0.00000 0.00025 0.00025 2.05900 R16 2.73539 -0.00119 0.00000 0.00232 0.00234 2.73773 R17 2.06011 -0.00001 0.00000 -0.00014 -0.00014 2.05997 R18 2.05543 -0.00002 0.00000 0.00024 0.00024 2.05567 R19 2.75245 0.00593 0.00000 -0.00970 -0.00970 2.74274 R20 2.69786 0.00079 0.00000 -0.00384 -0.00384 2.69402 A1 2.16191 0.00013 0.00000 0.00250 0.00228 2.16419 A2 1.72093 -0.00545 0.00000 -0.01252 -0.01264 1.70829 A3 2.12979 0.00025 0.00000 0.00245 0.00235 2.13214 A4 1.98048 -0.00040 0.00000 -0.00132 -0.00132 1.97917 A5 1.70864 0.00424 0.00000 0.04317 0.04313 1.75177 A6 2.10986 -0.00336 0.00000 0.00353 0.00351 2.11338 A7 2.10170 0.00250 0.00000 0.00076 0.00074 2.10244 A8 2.06223 0.00080 0.00000 -0.00174 -0.00188 2.06035 A9 2.11919 -0.00223 0.00000 0.00290 0.00288 2.12207 A10 2.05247 0.00072 0.00000 -0.00018 -0.00031 2.05216 A11 2.10267 0.00144 0.00000 -0.00035 -0.00036 2.10231 A12 2.13984 -0.00033 0.00000 0.00389 0.00363 2.14347 A13 2.11184 -0.00008 0.00000 0.00673 0.00646 2.11831 A14 1.95933 0.00000 0.00000 0.00446 0.00418 1.96351 A15 2.04275 0.00023 0.00000 -0.00157 -0.00155 2.04120 A16 2.12290 -0.00045 0.00000 0.00124 0.00118 2.12408 A17 2.11746 0.00022 0.00000 0.00037 0.00040 2.11786 A18 2.12157 -0.00044 0.00000 0.00090 0.00085 2.12242 A19 2.04366 0.00022 0.00000 -0.00120 -0.00118 2.04248 A20 2.11795 0.00022 0.00000 0.00030 0.00033 2.11828 A21 2.10837 -0.00033 0.00000 0.00018 0.00015 2.10852 A22 2.12036 0.00017 0.00000 0.00075 0.00076 2.12112 A23 2.05445 0.00016 0.00000 -0.00093 -0.00091 2.05354 A24 2.09718 -0.00031 0.00000 0.00118 0.00115 2.09833 A25 2.12714 0.00016 0.00000 0.00022 0.00024 2.12738 A26 2.05884 0.00015 0.00000 -0.00140 -0.00138 2.05746 A27 2.12588 -0.00294 0.00000 -0.00683 -0.00725 2.11863 A28 2.00035 -0.00240 0.00000 -0.00519 -0.00463 1.99572 A29 2.26389 0.00008 0.00000 0.01423 0.01423 2.27812 D1 -0.43978 -0.00148 0.00000 0.06329 0.06320 -0.37658 D2 2.85141 -0.00105 0.00000 0.04324 0.04314 2.89455 D3 1.03883 -0.00280 0.00000 -0.00928 -0.00918 1.02965 D4 -1.95317 -0.00237 0.00000 -0.02932 -0.02924 -1.98241 D5 2.87114 -0.00128 0.00000 0.03571 0.03572 2.90686 D6 -0.12086 -0.00084 0.00000 0.01566 0.01566 -0.10520 D7 -0.67256 -0.00033 0.00000 -0.00590 -0.00602 -0.67858 D8 -2.84074 -0.00029 0.00000 -0.01704 -0.01713 -2.85787 D9 -0.05341 -0.00049 0.00000 0.03194 0.03194 -0.02147 D10 -3.05300 -0.00004 0.00000 0.01314 0.01312 -3.03987 D11 2.94189 -0.00077 0.00000 0.05174 0.05174 2.99362 D12 -0.05770 -0.00032 0.00000 0.03294 0.03292 -0.02478 D13 -0.09789 -0.00048 0.00000 -0.00178 -0.00179 -0.09969 D14 3.05709 -0.00035 0.00000 -0.00509 -0.00511 3.05198 D15 -3.09390 0.00031 0.00000 -0.02172 -0.02170 -3.11561 D16 0.06108 0.00043 0.00000 -0.02503 -0.02503 0.03606 D17 0.53290 0.00111 0.00000 -0.06271 -0.06276 0.47014 D18 -3.03873 -0.00005 0.00000 -0.01884 -0.01881 -3.05754 D19 -2.75474 0.00057 0.00000 -0.04336 -0.04340 -2.79814 D20 -0.04319 -0.00059 0.00000 0.00051 0.00055 -0.04264 D21 0.02219 -0.00004 0.00000 -0.02131 -0.02133 0.00086 D22 -3.11608 -0.00024 0.00000 -0.02172 -0.02172 -3.13781 D23 -2.97881 0.00072 0.00000 -0.04019 -0.04020 -3.01901 D24 0.16611 0.00052 0.00000 -0.04060 -0.04059 0.12552 D25 -0.02575 -0.00021 0.00000 0.00360 0.00362 -0.02213 D26 3.12382 -0.00011 0.00000 0.00333 0.00335 3.12717 D27 3.12981 -0.00008 0.00000 0.00016 0.00016 3.12997 D28 -0.00381 0.00002 0.00000 -0.00010 -0.00010 -0.00391 D29 0.01388 0.00024 0.00000 0.00001 0.00002 0.01390 D30 -3.13172 -0.00005 0.00000 -0.00033 -0.00031 -3.13203 D31 -3.13118 0.00045 0.00000 0.00043 0.00043 -3.13075 D32 0.00641 0.00016 0.00000 0.00009 0.00009 0.00650 D33 -0.01274 -0.00009 0.00000 0.00932 0.00934 -0.00340 D34 3.12119 -0.00019 0.00000 0.00958 0.00960 3.13079 D35 3.13271 0.00019 0.00000 0.00965 0.00966 -3.14081 D36 -0.01655 0.00009 0.00000 0.00991 0.00992 -0.00663 D37 1.75502 -0.00003 0.00000 0.00712 0.00732 1.76234 D38 2.33412 -0.00026 0.00000 -0.00542 -0.00562 2.32850 Item Value Threshold Converged? Maximum Force 0.005928 0.000450 NO RMS Force 0.001680 0.000300 NO Maximum Displacement 0.104305 0.001800 NO RMS Displacement 0.035899 0.001200 NO Predicted change in Energy= 5.135356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026775 2.059068 -0.466219 2 6 0 0.820487 0.994797 -0.320063 3 6 0 0.496588 -0.310725 -0.889216 4 6 0 -0.677157 -0.528091 -1.569146 5 1 0 2.203082 2.072237 0.980164 6 1 0 -0.776999 2.134266 -1.245500 7 6 0 1.992174 1.094971 0.544972 8 6 0 1.389094 -1.424484 -0.577972 9 1 0 -1.209646 0.260092 -2.088350 10 6 0 2.478545 -1.262078 0.209272 11 6 0 2.789625 0.028843 0.788586 12 1 0 1.141015 -2.393413 -1.010180 13 1 0 3.148635 -2.092113 0.433592 14 1 0 3.670853 0.103170 1.422029 15 8 0 -1.719698 1.210393 0.461970 16 1 0 0.080835 2.966151 0.116369 17 1 0 -0.949264 -1.514510 -1.922760 18 16 0 -2.065692 -0.186236 0.271532 19 8 0 -1.856942 -1.315774 1.115895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368170 0.000000 3 C 2.463485 1.460559 0.000000 4 C 2.886665 2.474335 1.373765 0.000000 5 H 2.657905 2.182438 3.476379 4.642894 0.000000 6 H 1.084329 2.169513 2.779738 2.683814 3.719988 7 C 2.455228 1.459853 2.503928 3.772155 1.090378 8 C 3.761956 2.498550 1.460787 2.460760 3.913748 9 H 2.695702 2.790711 2.162172 1.083674 4.934203 10 C 4.214610 2.850060 2.457622 3.695939 3.433339 11 C 3.691674 2.457574 2.861528 4.229380 2.134524 12 H 4.635107 3.472602 2.183462 2.664136 5.003148 13 H 5.303320 3.939199 3.457820 4.592800 4.305186 14 H 4.589496 3.457524 3.948306 5.315149 2.495360 15 O 2.108973 2.666570 3.008559 2.869608 4.049630 16 H 1.083415 2.150301 3.452820 3.952877 2.459504 17 H 3.967739 3.463708 2.146578 1.082639 5.588292 18 S 3.121353 3.174091 2.815690 2.330877 4.881115 19 O 4.152367 3.816980 3.251107 3.036738 5.289691 6 7 8 9 10 6 H 0.000000 7 C 3.457491 0.000000 8 C 4.219272 2.823537 0.000000 9 H 2.100025 4.228836 3.445648 0.000000 10 C 4.924438 2.430007 1.353895 4.604218 0.000000 11 C 4.614230 1.353479 2.437442 4.931977 1.448742 12 H 4.922807 3.913029 1.089574 3.705286 2.134472 13 H 6.007681 3.392244 2.136580 5.557668 1.090091 14 H 5.569960 2.137958 3.397080 6.013872 2.180889 15 O 2.158164 3.714593 4.205787 2.768999 4.878752 16 H 1.811794 2.708917 4.633716 3.721408 4.861643 17 H 3.715093 4.642321 2.698977 1.801230 4.044645 18 S 3.057260 4.264098 3.767023 2.549718 4.670268 19 O 4.318012 4.577481 3.663025 3.628984 4.429593 11 12 13 14 15 11 C 0.000000 12 H 3.438139 0.000000 13 H 2.180222 2.491144 0.000000 14 H 1.087813 4.306814 2.463531 0.000000 15 O 4.672978 4.830975 5.882858 5.586206 0.000000 16 H 4.051814 5.578353 5.924362 4.773850 2.538512 17 H 4.869561 2.444287 4.762226 5.928742 3.702108 18 S 4.887504 4.098461 5.554083 5.857930 1.451396 19 O 4.848268 3.830045 5.111168 5.715211 2.613039 16 17 18 19 16 H 0.000000 17 H 5.029460 0.000000 18 S 3.816961 2.797434 0.000000 19 O 4.805092 3.177546 1.425616 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 0.130766 2.023194 0.521819 2 6 0 -0.762221 1.000671 0.351789 3 6 0 -0.491764 -0.332876 0.882581 4 6 0 0.675102 -0.619170 1.548681 5 1 0 -2.104020 2.172144 -0.909268 6 1 0 0.887606 2.044450 1.298035 7 6 0 -1.933039 1.174996 -0.502592 8 6 0 -1.432945 -1.398284 0.546453 9 1 0 1.243698 0.130712 2.086013 10 6 0 -2.518521 -1.167498 -0.228978 11 6 0 -2.776851 0.151201 -0.770413 12 1 0 -1.224485 -2.388615 0.950138 13 1 0 -3.224842 -1.961501 -0.471814 14 1 0 -3.657380 0.280820 -1.395877 15 8 0 1.780747 1.128986 -0.440325 16 1 0 0.059196 2.949933 -0.034796 17 1 0 0.906402 -1.625807 1.873166 18 16 0 2.067375 -0.285943 -0.290754 19 8 0 1.805835 -1.381540 -1.164622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6560420 0.8096481 0.6886238 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 340.9859961291 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.011233 0.002681 -0.008542 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540303829536E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-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 0.000738987 0.000057910 -0.000426739 2 6 -0.000461606 0.000320806 0.000388791 3 6 -0.000223186 -0.000073274 -0.000228980 4 6 0.000195586 -0.000183323 -0.000139814 5 1 0.000017286 0.000010882 -0.000014558 6 1 -0.000150063 -0.000020846 0.000031034 7 6 0.000124918 -0.000026456 0.000085876 8 6 0.000056220 -0.000026779 0.000011525 9 1 -0.000095234 0.000002486 0.000157735 10 6 -0.000013689 -0.000056901 -0.000090575 11 6 -0.000031850 0.000104136 0.000044346 12 1 -0.000040965 -0.000023935 0.000059721 13 1 -0.000008691 -0.000011863 0.000020007 14 1 0.000019286 0.000007345 -0.000015803 15 8 -0.000130678 -0.000442346 0.000363841 16 1 -0.000154382 -0.000075339 -0.000017526 17 1 0.000048008 0.000012131 -0.000093468 18 16 0.000173705 0.000424072 -0.000185559 19 8 -0.000063651 0.000001295 0.000050147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738987 RMS 0.000194379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417784 RMS 0.000104305 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 --- -0.04275 0.00504 0.00776 0.00886 0.00997 Eigenvalues --- 0.01238 0.01830 0.01928 0.02235 0.02294 Eigenvalues --- 0.02390 0.02521 0.02833 0.03043 0.03058 Eigenvalues --- 0.03459 0.05184 0.06864 0.08163 0.08349 Eigenvalues --- 0.09183 0.10373 0.10776 0.10933 0.11140 Eigenvalues --- 0.11253 0.12440 0.14690 0.14829 0.16447 Eigenvalues --- 0.17378 0.23032 0.25851 0.26225 0.26552 Eigenvalues --- 0.26765 0.27353 0.27478 0.27786 0.28011 Eigenvalues --- 0.34249 0.39485 0.40793 0.44428 0.45627 Eigenvalues --- 0.49859 0.59728 0.65231 0.70554 0.71436 Eigenvalues --- 0.83012 Eigenvectors required to have negative eigenvalues: R3 D1 D17 D2 D19 1 -0.70993 -0.31474 0.31001 -0.26034 0.24466 R12 R19 A29 R7 D11 1 -0.17074 0.13146 -0.12854 0.10612 -0.10310 RFO step: Lambda0=4.330074145D-06 Lambda=-1.12103952D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393431 RMS(Int)= 0.00001781 Iteration 2 RMS(Cart)= 0.00003673 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58547 -0.00028 0.00000 0.00009 0.00009 2.58555 R2 2.04909 0.00004 0.00000 0.00030 0.00030 2.04939 R3 3.98538 0.00008 0.00000 -0.01292 -0.01292 3.97246 R4 2.04736 -0.00009 0.00000 -0.00023 -0.00023 2.04713 R5 2.76006 0.00039 0.00000 0.00001 0.00001 2.76006 R6 2.75872 0.00013 0.00000 -0.00010 -0.00010 2.75862 R7 2.59604 -0.00006 0.00000 0.00041 0.00041 2.59645 R8 2.76049 0.00006 0.00000 -0.00007 -0.00007 2.76042 R9 2.04785 -0.00003 0.00000 -0.00004 -0.00004 2.04780 R10 2.04589 0.00001 0.00000 0.00009 0.00009 2.04598 R11 2.06052 0.00001 0.00000 -0.00001 -0.00001 2.06051 R12 4.07834 0.00007 0.00000 0.00143 0.00142 4.07976 R13 2.55770 -0.00006 0.00000 0.00004 0.00004 2.55774 R14 2.55849 -0.00002 0.00000 0.00008 0.00008 2.55857 R15 2.05900 0.00001 0.00000 0.00004 0.00004 2.05904 R16 2.73773 0.00007 0.00000 -0.00003 -0.00003 2.73770 R17 2.05997 0.00001 0.00000 0.00003 0.00003 2.06001 R18 2.05567 0.00001 0.00000 0.00000 0.00000 2.05567 R19 2.74274 -0.00042 0.00000 0.00023 0.00023 2.74297 R20 2.69402 0.00002 0.00000 0.00042 0.00042 2.69444 A1 2.16419 0.00006 0.00000 0.00015 0.00015 2.16434 A2 1.70829 -0.00010 0.00000 -0.00235 -0.00236 1.70593 A3 2.13214 0.00003 0.00000 0.00054 0.00053 2.13267 A4 1.97917 -0.00006 0.00000 -0.00048 -0.00048 1.97869 A5 1.75177 -0.00008 0.00000 -0.00536 -0.00536 1.74640 A6 2.11338 0.00020 0.00000 -0.00050 -0.00050 2.11288 A7 2.10244 -0.00014 0.00000 0.00044 0.00044 2.10288 A8 2.06035 -0.00005 0.00000 0.00033 0.00032 2.06067 A9 2.12207 0.00030 0.00000 0.00030 0.00030 2.12238 A10 2.05216 -0.00009 0.00000 -0.00019 -0.00020 2.05196 A11 2.10231 -0.00021 0.00000 -0.00029 -0.00029 2.10201 A12 2.14347 0.00004 0.00000 0.00004 0.00004 2.14351 A13 2.11831 -0.00001 0.00000 -0.00041 -0.00041 2.11790 A14 1.96351 -0.00001 0.00000 -0.00055 -0.00055 1.96296 A15 2.04120 -0.00001 0.00000 0.00009 0.00009 2.04128 A16 2.12408 0.00003 0.00000 -0.00015 -0.00015 2.12393 A17 2.11786 -0.00002 0.00000 0.00005 0.00005 2.11791 A18 2.12242 0.00005 0.00000 0.00001 0.00001 2.12243 A19 2.04248 -0.00002 0.00000 0.00009 0.00009 2.04257 A20 2.11828 -0.00003 0.00000 -0.00010 -0.00010 2.11818 A21 2.10852 0.00003 0.00000 0.00010 0.00010 2.10862 A22 2.12112 -0.00002 0.00000 -0.00011 -0.00011 2.12101 A23 2.05354 -0.00002 0.00000 0.00000 0.00000 2.05354 A24 2.09833 0.00002 0.00000 -0.00005 -0.00005 2.09828 A25 2.12738 -0.00001 0.00000 -0.00001 -0.00001 2.12736 A26 2.05746 -0.00001 0.00000 0.00006 0.00006 2.05752 A27 2.11863 -0.00011 0.00000 0.00030 0.00029 2.11892 A28 1.99572 -0.00012 0.00000 -0.00551 -0.00550 1.99022 A29 2.27812 -0.00002 0.00000 -0.00114 -0.00114 2.27697 D1 -0.37658 0.00020 0.00000 -0.00183 -0.00183 -0.37840 D2 2.89455 0.00011 0.00000 -0.00427 -0.00427 2.89028 D3 1.02965 0.00013 0.00000 0.00439 0.00439 1.03403 D4 -1.98241 0.00004 0.00000 0.00194 0.00194 -1.98047 D5 2.90686 -0.00003 0.00000 -0.00368 -0.00368 2.90318 D6 -0.10520 -0.00012 0.00000 -0.00613 -0.00613 -0.11133 D7 -0.67858 -0.00013 0.00000 -0.01275 -0.01274 -0.69132 D8 -2.85787 -0.00010 0.00000 -0.01098 -0.01099 -2.86886 D9 -0.02147 -0.00004 0.00000 -0.00005 -0.00005 -0.02152 D10 -3.03987 -0.00005 0.00000 0.00166 0.00166 -3.03821 D11 2.99362 0.00004 0.00000 0.00235 0.00235 2.99597 D12 -0.02478 0.00003 0.00000 0.00406 0.00406 -0.02072 D13 -0.09969 0.00005 0.00000 -0.00032 -0.00032 -0.10000 D14 3.05198 0.00007 0.00000 0.00072 0.00072 3.05269 D15 -3.11561 -0.00005 0.00000 -0.00263 -0.00263 -3.11824 D16 0.03606 -0.00003 0.00000 -0.00160 -0.00160 0.03446 D17 0.47014 -0.00016 0.00000 0.00122 0.00122 0.47136 D18 -3.05754 -0.00010 0.00000 -0.00182 -0.00182 -3.05936 D19 -2.79814 -0.00015 0.00000 -0.00052 -0.00052 -2.79866 D20 -0.04264 -0.00008 0.00000 -0.00356 -0.00356 -0.04620 D21 0.00086 -0.00001 0.00000 -0.00368 -0.00368 -0.00282 D22 -3.13781 -0.00003 0.00000 -0.00508 -0.00508 3.14030 D23 -3.01901 -0.00005 0.00000 -0.00204 -0.00204 -3.02104 D24 0.12552 -0.00008 0.00000 -0.00344 -0.00344 0.12208 D25 -0.02213 0.00001 0.00000 -0.00148 -0.00148 -0.02361 D26 3.12717 0.00000 0.00000 -0.00156 -0.00156 3.12562 D27 3.12997 0.00003 0.00000 -0.00040 -0.00040 3.12957 D28 -0.00391 0.00001 0.00000 -0.00048 -0.00048 -0.00439 D29 0.01390 -0.00001 0.00000 0.00067 0.00067 0.01457 D30 -3.13203 -0.00002 0.00000 -0.00030 -0.00030 -3.13234 D31 -3.13075 0.00002 0.00000 0.00212 0.00212 -3.12862 D32 0.00650 0.00001 0.00000 0.00116 0.00116 0.00766 D33 -0.00340 0.00001 0.00000 0.00201 0.00201 -0.00139 D34 3.13079 0.00003 0.00000 0.00209 0.00209 3.13287 D35 -3.14081 0.00001 0.00000 0.00294 0.00294 -3.13787 D36 -0.00663 0.00003 0.00000 0.00302 0.00302 -0.00361 D37 1.76234 0.00010 0.00000 0.01069 0.01071 1.77305 D38 2.32850 0.00006 0.00000 0.00910 0.00908 2.33758 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.017544 0.001800 NO RMS Displacement 0.003927 0.001200 NO Predicted change in Energy=-3.440087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028315 2.058429 -0.465116 2 6 0 0.819552 0.994601 -0.318804 3 6 0 0.496143 -0.310684 -0.888789 4 6 0 -0.677371 -0.528359 -1.569457 5 1 0 2.204276 2.073364 0.978068 6 1 0 -0.777218 2.134286 -1.245826 7 6 0 1.992485 1.095635 0.544352 8 6 0 1.387684 -1.424698 -0.575876 9 1 0 -1.209431 0.259517 -2.089517 10 6 0 2.478025 -1.261759 0.210101 11 6 0 2.790672 0.029826 0.787050 12 1 0 1.137508 -2.394650 -1.004619 13 1 0 3.147190 -2.092183 0.435825 14 1 0 3.673670 0.104983 1.417927 15 8 0 -1.710414 1.210344 0.467767 16 1 0 0.075916 2.964238 0.119834 17 1 0 -0.947702 -1.514659 -1.924897 18 16 0 -2.063251 -0.183506 0.268795 19 8 0 -1.860657 -1.318160 1.108159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368216 0.000000 3 C 2.463179 1.460563 0.000000 4 C 2.886574 2.474736 1.373982 0.000000 5 H 2.658471 2.182445 3.476573 4.643569 0.000000 6 H 1.084489 2.169775 2.779712 2.684098 3.720043 7 C 2.455530 1.459800 2.504130 3.772754 1.090375 8 C 3.761581 2.498373 1.460749 2.460708 3.913821 9 H 2.696256 2.791513 2.162373 1.083650 4.934928 10 C 4.214417 2.849813 2.457633 3.696110 3.433330 11 C 3.691862 2.457442 2.861687 4.229897 2.134571 12 H 4.634665 3.472530 2.183502 2.663809 5.003218 13 H 5.303123 3.938985 3.457802 4.592818 4.305217 14 H 4.589825 3.457404 3.948468 5.315745 2.495419 15 O 2.102136 2.658188 3.003774 2.870635 4.041040 16 H 1.083292 2.150550 3.452394 3.952136 2.461734 17 H 3.967769 3.463973 2.146570 1.082684 5.588924 18 S 3.115423 3.169189 2.811880 2.327822 4.879376 19 O 4.151388 3.816884 3.249202 3.032091 5.295567 6 7 8 9 10 6 H 0.000000 7 C 3.457569 0.000000 8 C 4.219241 2.823610 0.000000 9 H 2.100805 4.229494 3.445678 0.000000 10 C 4.924373 2.429976 1.353939 4.604330 0.000000 11 C 4.614237 1.353498 2.437536 4.932365 1.448727 12 H 4.922969 3.913105 1.089595 3.705366 2.134472 13 H 6.007659 3.392243 2.136571 5.557697 1.090109 14 H 5.569924 2.137968 3.397190 6.014210 2.180916 15 O 2.158918 3.705466 4.198910 2.773942 4.870390 16 H 1.811542 2.710189 4.633303 3.721407 4.861823 17 H 3.715508 4.642793 2.698515 1.800917 4.044475 18 S 3.052887 4.261587 3.763373 2.546942 4.667897 19 O 4.316766 4.581592 3.660470 3.624678 4.431010 11 12 13 14 15 11 C 0.000000 12 H 3.438185 0.000000 13 H 2.180226 2.491021 0.000000 14 H 1.087814 4.306856 2.463584 0.000000 15 O 4.664262 4.824372 5.874012 5.577901 0.000000 16 H 4.052882 5.577549 5.924522 4.775375 2.527484 17 H 4.869860 2.443236 4.761794 5.929148 3.705700 18 S 4.886172 4.093361 5.551545 5.857985 1.451517 19 O 4.853354 3.822520 5.111720 5.722767 2.612663 16 17 18 19 16 H 0.000000 17 H 5.028841 0.000000 18 S 3.808742 2.797982 0.000000 19 O 4.802711 3.173567 1.425839 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 0.132203 2.021113 0.524600 2 6 0 -0.760949 0.998967 0.352812 3 6 0 -0.489885 -0.335369 0.881315 4 6 0 0.677365 -0.622832 1.546686 5 1 0 -2.106313 2.173813 -0.901301 6 1 0 0.888299 2.041733 1.301781 7 6 0 -1.933663 1.175408 -0.498439 8 6 0 -1.429798 -1.400779 0.541826 9 1 0 1.245510 0.125851 2.086114 10 6 0 -2.516905 -1.168329 -0.231037 11 6 0 -2.777841 0.152080 -0.766987 12 1 0 -1.218498 -2.392892 0.939670 13 1 0 -3.222079 -1.962555 -0.476541 14 1 0 -3.660599 0.283437 -1.388938 15 8 0 1.771157 1.131090 -0.445278 16 1 0 0.063055 2.947694 -0.032346 17 1 0 0.907670 -1.629920 1.870629 18 16 0 2.065645 -0.281784 -0.290464 19 8 0 1.810026 -1.381111 -1.161759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574124 0.8108739 0.6891690 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 341.0756955338 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000748 -0.000219 -0.000427 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540687365913E-02 A.U. after 15 cycles NFock= 14 Conv=0.21D-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 -0.000107196 0.000164239 -0.000071633 2 6 0.000161027 -0.000299013 0.000075498 3 6 0.000208539 0.000105239 0.000128807 4 6 -0.000150992 0.000000152 -0.000081041 5 1 -0.000005314 -0.000000316 0.000004308 6 1 -0.000035068 -0.000015507 -0.000018664 7 6 -0.000074407 0.000032695 -0.000046401 8 6 -0.000058930 0.000044836 -0.000030187 9 1 -0.000026318 0.000020891 0.000028040 10 6 0.000045379 0.000042045 0.000035475 11 6 0.000014598 -0.000078378 -0.000005116 12 1 -0.000002475 -0.000001954 0.000003535 13 1 0.000001080 0.000001018 0.000001233 14 1 -0.000000737 -0.000002505 0.000001736 15 8 0.000008241 0.000172899 0.000134423 16 1 0.000025558 0.000052164 -0.000048529 17 1 -0.000007035 -0.000000879 -0.000009229 18 16 0.000076604 -0.000220479 -0.000142576 19 8 -0.000072553 -0.000017148 0.000040321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299013 RMS 0.000087005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241219 RMS 0.000061476 Search for a saddle point. Step number 5 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 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04426 0.00423 0.00766 0.00804 0.01002 Eigenvalues --- 0.01249 0.01821 0.01908 0.02240 0.02298 Eigenvalues --- 0.02406 0.02508 0.02832 0.03043 0.03126 Eigenvalues --- 0.03419 0.05171 0.06868 0.08161 0.08352 Eigenvalues --- 0.09182 0.10374 0.10776 0.10933 0.11140 Eigenvalues --- 0.11253 0.12436 0.14690 0.14830 0.16448 Eigenvalues --- 0.17375 0.23029 0.25846 0.26225 0.26550 Eigenvalues --- 0.26765 0.27351 0.27477 0.27788 0.28011 Eigenvalues --- 0.34284 0.39491 0.40802 0.44463 0.45633 Eigenvalues --- 0.49858 0.59704 0.65232 0.70555 0.71434 Eigenvalues --- 0.83004 Eigenvectors required to have negative eigenvalues: R3 D1 D17 D2 D19 1 -0.71150 -0.30954 0.30892 -0.26061 0.24154 R12 R19 A29 R7 R5 1 -0.17353 0.13771 -0.13012 0.11134 -0.09745 RFO step: Lambda0=9.713314575D-08 Lambda=-2.60070244D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243654 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58555 0.00018 0.00000 0.00034 0.00034 2.58589 R2 2.04939 0.00001 0.00000 0.00004 0.00004 2.04943 R3 3.97246 0.00002 0.00000 0.00054 0.00054 3.97300 R4 2.04713 0.00002 0.00000 0.00002 0.00002 2.04714 R5 2.76006 -0.00018 0.00000 -0.00040 -0.00040 2.75967 R6 2.75862 -0.00007 0.00000 -0.00024 -0.00024 2.75839 R7 2.59645 0.00019 0.00000 0.00032 0.00032 2.59677 R8 2.76042 -0.00005 0.00000 -0.00021 -0.00021 2.76020 R9 2.04780 0.00001 0.00000 0.00010 0.00010 2.04790 R10 2.04598 0.00001 0.00000 0.00001 0.00001 2.04599 R11 2.06051 0.00000 0.00000 -0.00001 -0.00001 2.06050 R12 4.07976 0.00003 0.00000 0.00112 0.00111 4.08088 R13 2.55774 0.00005 0.00000 0.00012 0.00012 2.55786 R14 2.55857 0.00005 0.00000 0.00011 0.00011 2.55868 R15 2.05904 0.00000 0.00000 0.00001 0.00001 2.05904 R16 2.73770 -0.00004 0.00000 -0.00011 -0.00011 2.73758 R17 2.06001 0.00000 0.00000 0.00001 0.00001 2.06001 R18 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R19 2.74297 0.00024 0.00000 0.00035 0.00035 2.74332 R20 2.69444 0.00003 0.00000 -0.00003 -0.00003 2.69441 A1 2.16434 -0.00002 0.00000 -0.00016 -0.00016 2.16418 A2 1.70593 -0.00015 0.00000 -0.00075 -0.00075 1.70518 A3 2.13267 0.00005 0.00000 0.00013 0.00013 2.13280 A4 1.97869 -0.00002 0.00000 -0.00001 0.00000 1.97869 A5 1.74640 0.00013 0.00000 0.00076 0.00076 1.74716 A6 2.11288 -0.00018 0.00000 -0.00044 -0.00044 2.11244 A7 2.10288 0.00012 0.00000 0.00023 0.00023 2.10311 A8 2.06067 0.00006 0.00000 0.00023 0.00023 2.06090 A9 2.12238 -0.00011 0.00000 -0.00028 -0.00028 2.12210 A10 2.05196 0.00002 0.00000 0.00003 0.00003 2.05199 A11 2.10201 0.00008 0.00000 0.00023 0.00023 2.10224 A12 2.14351 -0.00001 0.00000 -0.00026 -0.00026 2.14326 A13 2.11790 0.00002 0.00000 0.00004 0.00004 2.11794 A14 1.96296 0.00000 0.00000 -0.00005 -0.00005 1.96291 A15 2.04128 0.00001 0.00000 0.00011 0.00011 2.04140 A16 2.12393 -0.00003 0.00000 -0.00016 -0.00016 2.12377 A17 2.11791 0.00002 0.00000 0.00005 0.00005 2.11796 A18 2.12243 -0.00002 0.00000 -0.00008 -0.00008 2.12235 A19 2.04257 0.00001 0.00000 0.00012 0.00012 2.04269 A20 2.11818 0.00001 0.00000 -0.00004 -0.00004 2.11815 A21 2.10862 -0.00001 0.00000 0.00001 0.00001 2.10863 A22 2.12101 0.00001 0.00000 -0.00004 -0.00004 2.12097 A23 2.05354 0.00000 0.00000 0.00003 0.00003 2.05357 A24 2.09828 -0.00002 0.00000 -0.00001 -0.00001 2.09826 A25 2.12736 0.00001 0.00000 -0.00002 -0.00002 2.12734 A26 2.05752 0.00001 0.00000 0.00004 0.00004 2.05756 A27 2.11892 -0.00009 0.00000 -0.00061 -0.00061 2.11832 A28 1.99022 -0.00006 0.00000 -0.00311 -0.00311 1.98711 A29 2.27697 0.00004 0.00000 0.00036 0.00036 2.27734 D1 -0.37840 0.00003 0.00000 0.00097 0.00097 -0.37743 D2 2.89028 0.00003 0.00000 0.00076 0.00076 2.89103 D3 1.03403 -0.00006 0.00000 0.00086 0.00086 1.03490 D4 -1.98047 -0.00006 0.00000 0.00065 0.00065 -1.97982 D5 2.90318 0.00001 0.00000 0.00131 0.00131 2.90449 D6 -0.11133 0.00000 0.00000 0.00110 0.00110 -0.11023 D7 -0.69132 0.00002 0.00000 -0.00574 -0.00574 -0.69706 D8 -2.86886 -0.00002 0.00000 -0.00586 -0.00586 -2.87472 D9 -0.02152 -0.00003 0.00000 0.00078 0.00078 -0.02074 D10 -3.03821 -0.00002 0.00000 0.00095 0.00095 -3.03726 D11 2.99597 -0.00002 0.00000 0.00099 0.00099 2.99696 D12 -0.02072 -0.00001 0.00000 0.00116 0.00116 -0.01956 D13 -0.10000 0.00000 0.00000 -0.00029 -0.00029 -0.10030 D14 3.05269 0.00000 0.00000 -0.00050 -0.00050 3.05220 D15 -3.11824 0.00001 0.00000 -0.00046 -0.00046 -3.11869 D16 0.03446 0.00001 0.00000 -0.00066 -0.00066 0.03380 D17 0.47136 -0.00003 0.00000 0.00023 0.00023 0.47159 D18 -3.05936 0.00000 0.00000 -0.00062 -0.00062 -3.05998 D19 -2.79866 -0.00004 0.00000 0.00003 0.00003 -2.79863 D20 -0.04620 -0.00001 0.00000 -0.00081 -0.00081 -0.04701 D21 -0.00282 0.00000 0.00000 -0.00098 -0.00098 -0.00380 D22 3.14030 0.00000 0.00000 -0.00107 -0.00107 3.13923 D23 -3.02104 0.00002 0.00000 -0.00077 -0.00077 -3.02182 D24 0.12208 0.00001 0.00000 -0.00086 -0.00086 0.12122 D25 -0.02361 0.00000 0.00000 -0.00011 -0.00011 -0.02371 D26 3.12562 0.00000 0.00000 -0.00015 -0.00015 3.12546 D27 3.12957 0.00000 0.00000 -0.00032 -0.00032 3.12926 D28 -0.00439 0.00000 0.00000 -0.00036 -0.00036 -0.00475 D29 0.01457 0.00001 0.00000 0.00022 0.00022 0.01479 D30 -3.13234 0.00000 0.00000 0.00007 0.00007 -3.13226 D31 -3.12862 0.00001 0.00000 0.00032 0.00032 -3.12831 D32 0.00766 0.00000 0.00000 0.00017 0.00017 0.00783 D33 -0.00139 -0.00001 0.00000 0.00035 0.00035 -0.00104 D34 3.13287 -0.00001 0.00000 0.00039 0.00039 3.13326 D35 -3.13787 0.00000 0.00000 0.00049 0.00049 -3.13738 D36 -0.00361 0.00000 0.00000 0.00053 0.00053 -0.00308 D37 1.77305 0.00009 0.00000 0.01064 0.01064 1.78369 D38 2.33758 0.00007 0.00000 0.00924 0.00923 2.34681 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.016802 0.001800 NO RMS Displacement 0.002440 0.001200 NO Predicted change in Energy=-1.251780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028400 2.058193 -0.464829 2 6 0 0.820169 0.994676 -0.318649 3 6 0 0.496623 -0.310482 -0.888309 4 6 0 -0.677108 -0.527752 -1.569076 5 1 0 2.205683 2.074168 0.976701 6 1 0 -0.778265 2.132950 -1.244751 7 6 0 1.993598 1.096256 0.543555 8 6 0 1.387712 -1.424582 -0.574938 9 1 0 -1.208546 0.260479 -2.089340 10 6 0 2.478542 -1.261407 0.210406 11 6 0 2.791858 0.030429 0.786280 12 1 0 1.136907 -2.394844 -1.002625 13 1 0 3.147483 -2.091928 0.436458 14 1 0 3.675399 0.105878 1.416361 15 8 0 -1.708496 1.208726 0.471044 16 1 0 0.076286 2.964717 0.118947 17 1 0 -0.947613 -1.513856 -1.924950 18 16 0 -2.063521 -0.184060 0.267206 19 8 0 -1.869548 -1.320997 1.105486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368395 0.000000 3 C 2.462846 1.460354 0.000000 4 C 2.885705 2.474509 1.374152 0.000000 5 H 2.658833 2.182403 3.476450 4.643431 0.000000 6 H 1.084511 2.169867 2.778984 2.682303 3.720518 7 C 2.455736 1.459675 2.504013 3.772702 1.090370 8 C 3.761279 2.498120 1.460637 2.460914 3.913811 9 H 2.695098 2.791070 2.162423 1.083701 4.934271 10 C 4.214315 2.849564 2.457526 3.696341 3.433325 11 C 3.692013 2.457275 2.861568 4.230011 2.134650 12 H 4.634297 3.472318 2.183482 2.664123 5.003207 13 H 5.303023 3.938744 3.457689 4.593072 4.305253 14 H 4.590047 3.457247 3.948351 5.315886 2.495502 15 O 2.102421 2.657740 3.003063 2.870751 4.040480 16 H 1.083301 2.150794 3.452272 3.951502 2.462347 17 H 3.966918 3.463812 2.146753 1.082692 5.588987 18 S 3.115332 3.169907 2.811679 2.326413 4.881504 19 O 4.156277 3.824275 3.255015 3.033881 5.305775 6 7 8 9 10 6 H 0.000000 7 C 3.457745 0.000000 8 C 4.218547 2.823606 0.000000 9 H 2.098718 4.228993 3.445780 0.000000 10 C 4.924016 2.429966 1.353995 4.604300 0.000000 11 C 4.614267 1.353559 2.437539 4.932072 1.448667 12 H 4.922136 3.913103 1.089600 3.705784 2.134504 13 H 6.007291 3.392261 2.136602 5.557738 1.090113 14 H 5.570068 2.138011 3.397219 6.013880 2.180886 15 O 2.159508 3.704512 4.197011 2.775732 4.868345 16 H 1.811565 2.710632 4.633278 3.720246 4.862029 17 H 3.713562 4.642944 2.698934 1.800937 4.044998 18 S 3.050644 4.263308 3.762859 2.545958 4.668431 19 O 4.317900 4.591599 3.666646 3.625590 4.439663 11 12 13 14 15 11 C 0.000000 12 H 3.438167 0.000000 13 H 2.180193 2.491011 0.000000 14 H 1.087814 4.306860 2.463586 0.000000 15 O 4.662719 4.822213 5.871631 5.576399 0.000000 16 H 4.053358 5.577431 5.924755 4.775966 2.528423 17 H 4.870239 2.443777 4.762376 5.929598 3.705696 18 S 4.887755 4.091794 5.551862 5.860019 1.451705 19 O 4.863841 3.825709 5.119818 5.734026 2.613036 16 17 18 19 16 H 0.000000 17 H 5.028271 0.000000 18 S 3.809928 2.796275 0.000000 19 O 4.809041 3.173437 1.425821 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 0.128776 2.021405 0.524214 2 6 0 -0.763490 0.998252 0.352384 3 6 0 -0.490374 -0.335554 0.880590 4 6 0 0.677416 -0.620877 1.546286 5 1 0 -2.111138 2.171808 -0.900412 6 1 0 0.885605 2.042035 1.300712 7 6 0 -1.936775 1.173478 -0.498114 8 6 0 -1.428169 -1.402464 0.540439 9 1 0 1.243723 0.129025 2.086055 10 6 0 -2.515956 -1.171401 -0.231981 11 6 0 -2.779432 0.148869 -0.766868 12 1 0 -1.214839 -2.394568 0.937234 13 1 0 -3.219666 -1.966780 -0.477968 14 1 0 -3.662795 0.279198 -1.388176 15 8 0 1.767178 1.132664 -0.448387 16 1 0 0.057918 2.948589 -0.031528 17 1 0 0.909362 -1.627448 1.870691 18 16 0 2.066025 -0.278940 -0.288664 19 8 0 1.820754 -1.381298 -1.159074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6578567 0.8102518 0.6885085 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 341.0399505117 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000222 0.000236 -0.000764 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540797866705E-02 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 -0.000028686 0.000080514 -0.000003797 2 6 0.000034478 -0.000079426 0.000034848 3 6 0.000077826 0.000016664 0.000087848 4 6 -0.000086605 -0.000034196 -0.000042964 5 1 -0.000000953 0.000000350 0.000000765 6 1 -0.000015862 -0.000000309 -0.000005706 7 6 -0.000016714 0.000003771 -0.000010553 8 6 -0.000025152 0.000009671 -0.000013984 9 1 -0.000008963 0.000012024 0.000009337 10 6 0.000021289 0.000016221 0.000018401 11 6 0.000008574 -0.000027962 -0.000007351 12 1 0.000002991 0.000001745 -0.000006668 13 1 0.000002106 0.000001314 -0.000002120 14 1 -0.000004150 -0.000002606 0.000007233 15 8 0.000034095 0.000062113 0.000005786 16 1 0.000012575 0.000016289 -0.000028026 17 1 0.000003774 -0.000009450 -0.000009146 18 16 -0.000047937 -0.000056446 -0.000003874 19 8 0.000037313 -0.000010280 -0.000030030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087848 RMS 0.000032167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130069 RMS 0.000029728 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04417 0.00516 0.00766 0.00855 0.01003 Eigenvalues --- 0.01243 0.01814 0.01902 0.02242 0.02295 Eigenvalues --- 0.02502 0.02546 0.02833 0.03042 0.03102 Eigenvalues --- 0.03390 0.05160 0.06876 0.08150 0.08352 Eigenvalues --- 0.09185 0.10373 0.10776 0.10933 0.11140 Eigenvalues --- 0.11253 0.12434 0.14690 0.14829 0.16448 Eigenvalues --- 0.17374 0.23031 0.25845 0.26225 0.26547 Eigenvalues --- 0.26765 0.27351 0.27476 0.27788 0.28011 Eigenvalues --- 0.34141 0.39492 0.40810 0.44478 0.45563 Eigenvalues --- 0.49856 0.59684 0.65232 0.70555 0.71432 Eigenvalues --- 0.82994 Eigenvectors required to have negative eigenvalues: R3 D17 D1 D2 D19 1 -0.71410 0.30915 -0.30617 -0.26092 0.23998 R12 R19 A29 R7 D20 1 -0.17640 0.13724 -0.12949 0.11135 -0.10463 RFO step: Lambda0=6.614558971D-08 Lambda=-5.60449312D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085549 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58589 0.00008 0.00000 0.00004 0.00004 2.58593 R2 2.04943 0.00002 0.00000 0.00004 0.00004 2.04947 R3 3.97300 -0.00004 0.00000 0.00051 0.00051 3.97351 R4 2.04714 0.00000 0.00000 -0.00003 -0.00003 2.04711 R5 2.75967 0.00000 0.00000 0.00001 0.00001 2.75968 R6 2.75839 -0.00001 0.00000 -0.00002 -0.00002 2.75837 R7 2.59677 0.00010 0.00000 0.00015 0.00015 2.59692 R8 2.76020 -0.00001 0.00000 -0.00005 -0.00005 2.76016 R9 2.04790 0.00001 0.00000 0.00002 0.00002 2.04792 R10 2.04599 0.00001 0.00000 0.00003 0.00003 2.04602 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 4.08088 0.00001 0.00000 0.00089 0.00089 4.08176 R13 2.55786 0.00002 0.00000 0.00002 0.00002 2.55788 R14 2.55868 0.00002 0.00000 0.00003 0.00003 2.55871 R15 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R16 2.73758 -0.00002 0.00000 -0.00003 -0.00003 2.73756 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R18 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R19 2.74332 0.00007 0.00000 0.00012 0.00012 2.74345 R20 2.69441 0.00000 0.00000 0.00007 0.00007 2.69448 A1 2.16418 0.00002 0.00000 0.00002 0.00002 2.16420 A2 1.70518 -0.00013 0.00000 -0.00101 -0.00101 1.70417 A3 2.13280 0.00000 0.00000 0.00010 0.00010 2.13290 A4 1.97869 -0.00002 0.00000 -0.00011 -0.00011 1.97858 A5 1.74716 0.00009 0.00000 0.00081 0.00081 1.74797 A6 2.11244 0.00000 0.00000 -0.00003 -0.00003 2.11241 A7 2.10311 0.00001 0.00000 0.00009 0.00009 2.10320 A8 2.06090 -0.00001 0.00000 -0.00002 -0.00002 2.06088 A9 2.12210 0.00001 0.00000 0.00005 0.00005 2.12215 A10 2.05199 0.00000 0.00000 0.00003 0.00003 2.05202 A11 2.10224 -0.00002 0.00000 -0.00004 -0.00004 2.10220 A12 2.14326 0.00000 0.00000 -0.00003 -0.00003 2.14322 A13 2.11794 0.00000 0.00000 -0.00007 -0.00007 2.11786 A14 1.96291 0.00001 0.00000 0.00005 0.00005 1.96296 A15 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 A16 2.12377 0.00001 0.00000 0.00000 0.00000 2.12377 A17 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A18 2.12235 0.00000 0.00000 -0.00001 -0.00001 2.12234 A19 2.04269 0.00000 0.00000 0.00001 0.00001 2.04270 A20 2.11815 0.00000 0.00000 0.00000 0.00000 2.11814 A21 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10863 A22 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A23 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 A24 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A25 2.12734 0.00000 0.00000 -0.00001 -0.00001 2.12733 A26 2.05756 0.00000 0.00000 0.00001 0.00001 2.05756 A27 2.11832 -0.00008 0.00000 0.00001 0.00001 2.11833 A28 1.98711 -0.00006 0.00000 -0.00056 -0.00056 1.98655 A29 2.27734 0.00003 0.00000 -0.00011 -0.00011 2.27723 D1 -0.37743 0.00002 0.00000 0.00119 0.00119 -0.37624 D2 2.89103 0.00002 0.00000 0.00079 0.00079 2.89182 D3 1.03490 -0.00004 0.00000 0.00079 0.00079 1.03569 D4 -1.97982 -0.00004 0.00000 0.00038 0.00038 -1.97944 D5 2.90449 -0.00002 0.00000 0.00110 0.00110 2.90559 D6 -0.11023 -0.00001 0.00000 0.00070 0.00070 -0.10953 D7 -0.69706 -0.00003 0.00000 -0.00153 -0.00153 -0.69859 D8 -2.87472 -0.00002 0.00000 -0.00155 -0.00155 -2.87627 D9 -0.02074 -0.00001 0.00000 -0.00026 -0.00026 -0.02100 D10 -3.03726 -0.00001 0.00000 -0.00058 -0.00058 -3.03784 D11 2.99696 -0.00001 0.00000 0.00014 0.00014 2.99711 D12 -0.01956 -0.00001 0.00000 -0.00018 -0.00018 -0.01974 D13 -0.10030 0.00000 0.00000 0.00051 0.00051 -0.09979 D14 3.05220 0.00000 0.00000 0.00040 0.00040 3.05259 D15 -3.11869 0.00001 0.00000 0.00012 0.00012 -3.11858 D16 0.03380 0.00001 0.00000 0.00000 0.00000 0.03380 D17 0.47159 -0.00001 0.00000 -0.00043 -0.00043 0.47116 D18 -3.05998 -0.00001 0.00000 -0.00060 -0.00060 -3.06057 D19 -2.79863 -0.00001 0.00000 -0.00009 -0.00009 -2.79872 D20 -0.04701 -0.00001 0.00000 -0.00026 -0.00026 -0.04727 D21 -0.00380 0.00001 0.00000 0.00017 0.00017 -0.00363 D22 3.13923 0.00001 0.00000 0.00012 0.00012 3.13935 D23 -3.02182 0.00001 0.00000 -0.00015 -0.00015 -3.02197 D24 0.12122 0.00001 0.00000 -0.00021 -0.00021 0.12101 D25 -0.02371 0.00000 0.00000 0.00018 0.00018 -0.02353 D26 3.12546 0.00000 0.00000 0.00024 0.00024 3.12571 D27 3.12926 0.00000 0.00000 0.00007 0.00007 3.12932 D28 -0.00475 0.00000 0.00000 0.00013 0.00013 -0.00463 D29 0.01479 0.00000 0.00000 0.00001 0.00001 0.01480 D30 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D31 -3.12831 0.00000 0.00000 0.00007 0.00007 -3.12824 D32 0.00783 0.00000 0.00000 0.00006 0.00006 0.00788 D33 -0.00104 -0.00001 0.00000 -0.00020 -0.00020 -0.00124 D34 3.13326 -0.00001 0.00000 -0.00025 -0.00025 3.13301 D35 -3.13738 0.00000 0.00000 -0.00019 -0.00019 -3.13757 D36 -0.00308 0.00000 0.00000 -0.00024 -0.00024 -0.00332 D37 1.78369 -0.00004 0.00000 -0.00129 -0.00129 1.78240 D38 2.34681 -0.00005 0.00000 -0.00164 -0.00164 2.34517 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004909 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-2.471514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028287 2.058510 -0.465277 2 6 0 0.819956 0.994784 -0.318533 3 6 0 0.496256 -0.310403 -0.888055 4 6 0 -0.677462 -0.527627 -1.569022 5 1 0 2.205525 2.074185 0.976821 6 1 0 -0.778560 2.132837 -1.244875 7 6 0 1.993373 1.096284 0.543681 8 6 0 1.387283 -1.424537 -0.574745 9 1 0 -1.208878 0.260704 -2.089177 10 6 0 2.478137 -1.261428 0.210608 11 6 0 2.791484 0.030361 0.786533 12 1 0 1.136413 -2.394788 -1.002427 13 1 0 3.147045 -2.091986 0.436619 14 1 0 3.674896 0.105713 1.416811 15 8 0 -1.707586 1.208392 0.472045 16 1 0 0.076930 2.965548 0.117575 17 1 0 -0.947730 -1.513693 -1.925228 18 16 0 -2.063082 -0.184237 0.267490 19 8 0 -1.866951 -1.322055 1.104134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368416 0.000000 3 C 2.462851 1.460360 0.000000 4 C 2.885790 2.474616 1.374233 0.000000 5 H 2.658912 2.182396 3.476439 4.643530 0.000000 6 H 1.084531 2.169914 2.778830 2.682044 3.720772 7 C 2.455806 1.459665 2.503996 3.772793 1.090371 8 C 3.761307 2.498123 1.460611 2.460937 3.913813 9 H 2.694987 2.791097 2.162485 1.083711 4.934290 10 C 4.214376 2.849569 2.457511 3.696398 3.433324 11 C 3.692089 2.457276 2.861544 4.230080 2.134661 12 H 4.634319 3.472327 2.183470 2.664106 5.003214 13 H 5.303090 3.938750 3.457670 4.593112 4.305260 14 H 4.590123 3.457246 3.948330 5.315952 2.495501 15 O 2.102693 2.656899 3.002254 2.870692 4.039411 16 H 1.083285 2.150858 3.452388 3.951708 2.462469 17 H 3.967047 3.463905 2.146795 1.082706 5.589077 18 S 3.115647 3.169452 2.810945 2.326078 4.881049 19 O 4.155955 3.822459 3.252230 3.031792 5.304312 6 7 8 9 10 6 H 0.000000 7 C 3.457888 0.000000 8 C 4.218395 2.823607 0.000000 9 H 2.098309 4.229013 3.445808 0.000000 10 C 4.923976 2.429967 1.354011 4.604343 0.000000 11 C 4.614351 1.353570 2.437536 4.932105 1.448652 12 H 4.921919 3.913108 1.089603 3.705813 2.134522 13 H 6.007240 3.392269 2.136611 5.557775 1.090113 14 H 5.570195 2.138015 3.397224 6.013919 2.180878 15 O 2.159977 3.703350 4.195986 2.776091 4.867097 16 H 1.811503 2.710806 4.633484 3.720113 4.862281 17 H 3.713311 4.643014 2.698896 1.800989 4.044996 18 S 3.050586 4.262728 3.762011 2.545883 4.667574 19 O 4.317258 4.589616 3.663219 3.624282 4.436423 11 12 13 14 15 11 C 0.000000 12 H 3.438165 0.000000 13 H 2.180188 2.491021 0.000000 14 H 1.087817 4.306868 2.463591 0.000000 15 O 4.661361 4.821338 5.870366 5.574908 0.000000 16 H 4.053595 5.577644 5.925036 4.776194 2.529376 17 H 4.870263 2.443673 4.762344 5.929618 3.705947 18 S 4.886949 4.090964 5.550995 5.859130 1.451770 19 O 4.861163 3.822113 5.116496 5.731348 2.613063 16 17 18 19 16 H 0.000000 17 H 5.028576 0.000000 18 S 3.810942 2.796333 0.000000 19 O 4.809939 3.171549 1.425858 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 0.128918 2.021847 0.524585 2 6 0 -0.763019 0.998436 0.352425 3 6 0 -0.489582 -0.335356 0.880521 4 6 0 0.678347 -0.620542 1.546201 5 1 0 -2.111034 2.171761 -0.900179 6 1 0 0.886292 2.042125 1.300588 7 6 0 -1.936476 1.173473 -0.497859 8 6 0 -1.427335 -1.402369 0.540685 9 1 0 1.244708 0.129526 2.085702 10 6 0 -2.515314 -1.171471 -0.231541 11 6 0 -2.778994 0.148709 -0.766510 12 1 0 -1.213811 -2.394429 0.937495 13 1 0 -3.219006 -1.966939 -0.477296 14 1 0 -3.662365 0.278860 -1.387847 15 8 0 1.766335 1.132548 -0.449753 16 1 0 0.057402 2.949500 -0.030259 17 1 0 0.910172 -1.627042 1.870957 18 16 0 2.065762 -0.278916 -0.289285 19 8 0 1.818186 -1.382182 -1.157951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576721 0.8107338 0.6887844 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 341.0624147487 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 -0.000136 0.000019 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540820019194E-02 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 -0.000021592 0.000030157 0.000007838 2 6 0.000036055 -0.000051686 -0.000011556 3 6 0.000048075 0.000010004 0.000036163 4 6 -0.000040282 0.000005675 -0.000021300 5 1 -0.000001159 -0.000000345 0.000000971 6 1 -0.000003977 -0.000003336 0.000000566 7 6 -0.000013493 0.000004834 -0.000005771 8 6 -0.000012790 0.000007013 -0.000006213 9 1 -0.000002683 0.000003708 0.000001468 10 6 0.000007939 0.000008466 0.000011747 11 6 0.000004936 -0.000014263 -0.000005113 12 1 0.000002846 0.000001664 -0.000004644 13 1 0.000001243 0.000000943 -0.000001384 14 1 -0.000002502 -0.000001445 0.000003406 15 8 -0.000011137 0.000051780 -0.000004969 16 1 0.000005183 0.000004807 -0.000004751 17 1 -0.000003465 -0.000001820 0.000003247 18 16 0.000012827 -0.000045748 -0.000011803 19 8 -0.000006023 -0.000010407 0.000012096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051780 RMS 0.000017826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052160 RMS 0.000012746 Search for a saddle point. Step number 7 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04387 0.00665 0.00765 0.00867 0.00970 Eigenvalues --- 0.01162 0.01816 0.01916 0.02242 0.02295 Eigenvalues --- 0.02516 0.02787 0.02880 0.03051 0.03070 Eigenvalues --- 0.03395 0.05240 0.06936 0.08134 0.08354 Eigenvalues --- 0.09197 0.10370 0.10776 0.10933 0.11140 Eigenvalues --- 0.11253 0.12386 0.14690 0.14825 0.16448 Eigenvalues --- 0.17375 0.23049 0.25842 0.26225 0.26539 Eigenvalues --- 0.26767 0.27352 0.27474 0.27790 0.28011 Eigenvalues --- 0.33748 0.39496 0.40843 0.44545 0.45419 Eigenvalues --- 0.49856 0.59653 0.65232 0.70556 0.71426 Eigenvalues --- 0.82979 Eigenvectors required to have negative eigenvalues: R3 D17 D1 D2 D19 1 -0.71779 0.31148 -0.29599 -0.25416 0.24512 R12 R19 A29 D20 R7 1 -0.17071 0.13437 -0.12976 -0.11057 0.10977 RFO step: Lambda0=5.035772969D-09 Lambda=-8.92667677D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046529 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58593 0.00004 0.00000 0.00005 0.00005 2.58598 R2 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R3 3.97351 0.00000 0.00000 0.00033 0.00033 3.97384 R4 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R5 2.75968 -0.00003 0.00000 -0.00005 -0.00005 2.75963 R6 2.75837 -0.00001 0.00000 -0.00003 -0.00003 2.75834 R7 2.59692 0.00005 0.00000 0.00007 0.00007 2.59700 R8 2.76016 -0.00001 0.00000 -0.00004 -0.00004 2.76011 R9 2.04792 0.00000 0.00000 0.00002 0.00002 2.04794 R10 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 4.08176 0.00000 0.00000 -0.00033 -0.00033 4.08144 R13 2.55788 0.00001 0.00000 0.00002 0.00002 2.55789 R14 2.55871 0.00001 0.00000 0.00002 0.00002 2.55873 R15 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R16 2.73756 -0.00001 0.00000 -0.00002 -0.00002 2.73753 R17 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R19 2.74345 0.00005 0.00000 0.00010 0.00010 2.74355 R20 2.69448 0.00001 0.00000 0.00004 0.00004 2.69452 A1 2.16420 -0.00001 0.00000 -0.00006 -0.00006 2.16414 A2 1.70417 -0.00001 0.00000 0.00012 0.00012 1.70428 A3 2.13290 0.00001 0.00000 0.00004 0.00004 2.13294 A4 1.97858 -0.00001 0.00000 0.00001 0.00001 1.97858 A5 1.74797 0.00001 0.00000 0.00023 0.00023 1.74820 A6 2.11241 -0.00003 0.00000 -0.00002 -0.00002 2.11239 A7 2.10320 0.00003 0.00000 0.00002 0.00002 2.10322 A8 2.06088 0.00001 0.00000 0.00000 0.00000 2.06088 A9 2.12215 -0.00003 0.00000 -0.00007 -0.00007 2.12207 A10 2.05202 0.00001 0.00000 0.00003 0.00003 2.05204 A11 2.10220 0.00002 0.00000 0.00005 0.00005 2.10225 A12 2.14322 0.00000 0.00000 -0.00003 -0.00003 2.14319 A13 2.11786 0.00000 0.00000 -0.00001 -0.00001 2.11785 A14 1.96296 0.00000 0.00000 0.00001 0.00001 1.96297 A15 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A16 2.12377 -0.00001 0.00000 -0.00001 -0.00001 2.12376 A17 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A18 2.12234 0.00000 0.00000 -0.00002 -0.00002 2.12232 A19 2.04270 0.00000 0.00000 0.00002 0.00002 2.04272 A20 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A21 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A22 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A23 2.05358 0.00000 0.00000 0.00001 0.00001 2.05359 A24 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A25 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A26 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A27 2.11833 -0.00002 0.00000 -0.00020 -0.00020 2.11813 A28 1.98655 0.00000 0.00000 0.00024 0.00024 1.98679 A29 2.27723 0.00000 0.00000 -0.00013 -0.00013 2.27710 D1 -0.37624 0.00000 0.00000 0.00029 0.00029 -0.37594 D2 2.89182 0.00000 0.00000 0.00027 0.00027 2.89209 D3 1.03569 -0.00001 0.00000 -0.00001 -0.00001 1.03568 D4 -1.97944 -0.00001 0.00000 -0.00003 -0.00003 -1.97947 D5 2.90559 0.00000 0.00000 0.00038 0.00038 2.90597 D6 -0.10953 0.00000 0.00000 0.00035 0.00035 -0.10918 D7 -0.69859 0.00003 0.00000 0.00100 0.00100 -0.69759 D8 -2.87627 0.00002 0.00000 0.00085 0.00085 -2.87543 D9 -0.02100 0.00000 0.00000 -0.00042 -0.00042 -0.02142 D10 -3.03784 0.00000 0.00000 -0.00045 -0.00045 -3.03829 D11 2.99711 0.00000 0.00000 -0.00040 -0.00040 2.99671 D12 -0.01974 0.00000 0.00000 -0.00043 -0.00043 -0.02016 D13 -0.09979 0.00000 0.00000 0.00032 0.00032 -0.09947 D14 3.05259 0.00000 0.00000 0.00026 0.00026 3.05285 D15 -3.11858 0.00000 0.00000 0.00030 0.00030 -3.11828 D16 0.03380 0.00000 0.00000 0.00024 0.00024 0.03404 D17 0.47116 0.00000 0.00000 0.00008 0.00008 0.47125 D18 -3.06057 0.00000 0.00000 -0.00003 -0.00003 -3.06061 D19 -2.79872 0.00000 0.00000 0.00011 0.00011 -2.79861 D20 -0.04727 0.00000 0.00000 -0.00001 -0.00001 -0.04728 D21 -0.00363 0.00000 0.00000 0.00031 0.00031 -0.00332 D22 3.13935 0.00000 0.00000 0.00032 0.00032 3.13967 D23 -3.02197 0.00001 0.00000 0.00029 0.00029 -3.02168 D24 0.12101 0.00001 0.00000 0.00031 0.00031 0.12132 D25 -0.02353 0.00000 0.00000 0.00009 0.00009 -0.02344 D26 3.12571 0.00000 0.00000 0.00015 0.00015 3.12586 D27 3.12932 0.00000 0.00000 0.00003 0.00003 3.12935 D28 -0.00463 0.00000 0.00000 0.00009 0.00009 -0.00454 D29 0.01480 0.00000 0.00000 0.00002 0.00002 0.01482 D30 -3.13226 0.00000 0.00000 0.00003 0.00003 -3.13223 D31 -3.12824 0.00000 0.00000 0.00000 0.00000 -3.12824 D32 0.00788 0.00000 0.00000 0.00002 0.00002 0.00790 D33 -0.00124 0.00000 0.00000 -0.00022 -0.00022 -0.00146 D34 3.13301 0.00000 0.00000 -0.00028 -0.00028 3.13273 D35 -3.13757 0.00000 0.00000 -0.00024 -0.00024 -3.13781 D36 -0.00332 0.00000 0.00000 -0.00030 -0.00030 -0.00362 D37 1.78240 0.00001 0.00000 -0.00049 -0.00049 1.78191 D38 2.34517 0.00001 0.00000 -0.00035 -0.00035 2.34482 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001991 0.001800 NO RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-4.211557D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028224 2.058496 -0.465492 2 6 0 0.819938 0.994707 -0.318517 3 6 0 0.496277 -0.310438 -0.888092 4 6 0 -0.677578 -0.527620 -1.568913 5 1 0 2.205139 2.073953 0.977352 6 1 0 -0.778467 2.132673 -1.245140 7 6 0 1.993167 1.096135 0.543938 8 6 0 1.387430 -1.424518 -0.575056 9 1 0 -1.209041 0.260770 -2.088950 10 6 0 2.478216 -1.261454 0.210421 11 6 0 2.791304 0.030209 0.786738 12 1 0 1.136750 -2.394682 -1.003039 13 1 0 3.147255 -2.091965 0.436215 14 1 0 3.674512 0.105471 1.417314 15 8 0 -1.708072 1.208626 0.471462 16 1 0 0.077071 2.965688 0.117100 17 1 0 -0.947849 -1.513651 -1.925209 18 16 0 -2.062815 -0.184360 0.267657 19 8 0 -1.866252 -1.321475 1.105188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368440 0.000000 3 C 2.462832 1.460335 0.000000 4 C 2.885688 2.474576 1.374271 0.000000 5 H 2.658938 2.182391 3.476408 4.643459 0.000000 6 H 1.084536 2.169907 2.778713 2.681822 3.720864 7 C 2.455831 1.459651 2.503964 3.772743 1.090371 8 C 3.761312 2.498101 1.460589 2.460983 3.913811 9 H 2.694767 2.791031 2.162510 1.083721 4.934215 10 C 4.214400 2.849548 2.457487 3.696427 3.433321 11 C 3.692123 2.457261 2.861511 4.230060 2.134669 12 H 4.634320 3.472305 2.183459 2.664192 5.003210 13 H 5.303120 3.938728 3.457646 4.593154 4.305263 14 H 4.590155 3.457231 3.948298 5.315923 2.495505 15 O 2.102867 2.657191 3.002515 2.870470 4.039548 16 H 1.083281 2.150902 3.452412 3.951625 2.462499 17 H 3.966954 3.463869 2.146819 1.082705 5.589016 18 S 3.115682 3.169238 2.810801 2.325876 4.880480 19 O 4.155669 3.821943 3.252214 3.032155 5.302971 6 7 8 9 10 6 H 0.000000 7 C 3.457913 0.000000 8 C 4.218262 2.823606 0.000000 9 H 2.097959 4.228956 3.445829 0.000000 10 C 4.923894 2.429965 1.354022 4.604360 0.000000 11 C 4.614342 1.353578 2.437534 4.932089 1.448640 12 H 4.921750 3.913105 1.089601 3.705856 2.134531 13 H 6.007147 3.392272 2.136619 5.557800 1.090113 14 H 5.570209 2.138019 3.397226 6.013909 2.180871 15 O 2.159803 3.703657 4.196520 2.775459 4.867694 16 H 1.811507 2.710875 4.633577 3.719855 4.862400 17 H 3.713067 4.642977 2.698960 1.801000 4.045051 18 S 3.050697 4.262275 3.761961 2.545716 4.667373 19 O 4.317227 4.588567 3.663370 3.624630 4.436057 11 12 13 14 15 11 C 0.000000 12 H 3.438161 0.000000 13 H 2.180181 2.491028 0.000000 14 H 1.087817 4.306868 2.463591 0.000000 15 O 4.661808 4.821929 5.871061 5.575285 0.000000 16 H 4.053704 5.577742 5.925177 4.776294 2.529738 17 H 4.870259 2.443802 4.762420 5.929607 3.705774 18 S 4.886508 4.091138 5.550874 5.858553 1.451823 19 O 4.860173 3.822880 5.116291 5.730066 2.613052 16 17 18 19 16 H 0.000000 17 H 5.028515 0.000000 18 S 3.811114 2.796216 0.000000 19 O 4.809635 3.172333 1.425876 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 0.129290 2.021847 0.524601 2 6 0 -0.762768 0.998531 0.352314 3 6 0 -0.489645 -0.335205 0.880641 4 6 0 0.678345 -0.620496 1.546245 5 1 0 -2.110158 2.171807 -0.901000 6 1 0 0.886609 2.041925 1.300670 7 6 0 -1.935982 1.173618 -0.498271 8 6 0 -1.427721 -1.402026 0.541191 9 1 0 1.244889 0.129589 2.085551 10 6 0 -2.515566 -1.171056 -0.231221 11 6 0 -2.778720 0.148983 -0.766764 12 1 0 -1.214589 -2.393994 0.938438 13 1 0 -3.219536 -1.966371 -0.476676 14 1 0 -3.661851 0.279139 -1.388444 15 8 0 1.767120 1.132316 -0.449205 16 1 0 0.057901 2.949593 -0.030097 17 1 0 0.909969 -1.626969 1.871226 18 16 0 2.065493 -0.279490 -0.289303 19 8 0 1.817315 -1.382071 -1.158698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575772 0.8107547 0.6888627 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 341.0631658639 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000008 0.000101 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824677938E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 -0.000006534 0.000014105 0.000003216 2 6 0.000011742 -0.000014517 -0.000009119 3 6 0.000018184 0.000002644 0.000017536 4 6 -0.000013935 -0.000003984 -0.000006886 5 1 -0.000000186 0.000000124 0.000000049 6 1 -0.000001881 0.000001942 -0.000002485 7 6 -0.000004385 0.000002364 -0.000001043 8 6 -0.000005266 0.000002071 -0.000001465 9 1 -0.000001729 0.000002035 0.000000421 10 6 0.000002454 0.000002354 0.000005363 11 6 0.000001476 -0.000005280 -0.000001167 12 1 0.000002407 0.000001018 -0.000003725 13 1 0.000000353 0.000000266 -0.000000202 14 1 -0.000000229 -0.000000347 0.000000439 15 8 0.000004478 0.000014912 -0.000005214 16 1 -0.000000102 -0.000001877 0.000002526 17 1 -0.000002591 -0.000001734 0.000002515 18 16 -0.000005810 -0.000014138 0.000001834 19 8 0.000001552 -0.000001958 -0.000002593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018184 RMS 0.000006360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018132 RMS 0.000004048 Search for a saddle point. Step number 8 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04570 0.00485 0.00767 0.00798 0.00981 Eigenvalues --- 0.01166 0.01823 0.01992 0.02247 0.02306 Eigenvalues --- 0.02523 0.02789 0.02914 0.03057 0.03072 Eigenvalues --- 0.03396 0.05350 0.06950 0.08123 0.08358 Eigenvalues --- 0.09199 0.10368 0.10777 0.10933 0.11139 Eigenvalues --- 0.11252 0.12381 0.14690 0.14820 0.16450 Eigenvalues --- 0.17382 0.23056 0.25841 0.26225 0.26532 Eigenvalues --- 0.26769 0.27350 0.27471 0.27791 0.28011 Eigenvalues --- 0.33317 0.39491 0.40837 0.44510 0.45234 Eigenvalues --- 0.49857 0.59638 0.65232 0.70560 0.71422 Eigenvalues --- 0.82936 Eigenvectors required to have negative eigenvalues: R3 D17 D1 D19 D2 1 -0.71386 0.31391 -0.28392 0.24826 -0.24597 R12 R19 A29 R7 D20 1 -0.17703 0.14505 -0.14039 0.11781 -0.11668 RFO step: Lambda0=2.168313282D-09 Lambda=-1.54090419D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022889 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58598 0.00002 0.00000 0.00001 0.00001 2.58598 R2 2.04948 0.00000 0.00000 0.00001 0.00001 2.04948 R3 3.97384 0.00000 0.00000 0.00028 0.00028 3.97412 R4 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R5 2.75963 -0.00001 0.00000 -0.00001 -0.00001 2.75963 R6 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R7 2.59700 0.00002 0.00000 0.00002 0.00002 2.59701 R8 2.76011 0.00000 0.00000 -0.00001 -0.00001 2.76011 R9 2.04794 0.00000 0.00000 0.00001 0.00001 2.04794 R10 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 4.08144 0.00000 0.00000 0.00003 0.00003 4.08147 R13 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R14 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R15 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R16 2.73753 0.00000 0.00000 -0.00001 -0.00001 2.73753 R17 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R19 2.74355 0.00002 0.00000 0.00001 0.00001 2.74356 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.16414 0.00000 0.00000 0.00001 0.00001 2.16415 A2 1.70428 0.00000 0.00000 0.00001 0.00001 1.70430 A3 2.13294 0.00000 0.00000 -0.00002 -0.00002 2.13292 A4 1.97858 0.00000 0.00000 0.00002 0.00002 1.97860 A5 1.74820 0.00001 0.00000 0.00001 0.00001 1.74822 A6 2.11239 0.00000 0.00000 0.00006 0.00006 2.11245 A7 2.10322 0.00000 0.00000 -0.00006 -0.00006 2.10316 A8 2.06088 0.00000 0.00000 -0.00002 -0.00002 2.06086 A9 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A10 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A11 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A12 2.14319 0.00000 0.00000 -0.00001 -0.00001 2.14318 A13 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A14 1.96297 0.00000 0.00000 0.00003 0.00003 1.96300 A15 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A16 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A17 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A18 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A19 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A20 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A21 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A22 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A23 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A24 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A25 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A26 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A27 2.11813 0.00000 0.00000 0.00009 0.00009 2.11822 A28 1.98679 0.00000 0.00000 0.00026 0.00026 1.98704 A29 2.27710 0.00001 0.00000 0.00004 0.00004 2.27714 D1 -0.37594 0.00000 0.00000 0.00003 0.00003 -0.37592 D2 2.89209 0.00000 0.00000 0.00016 0.00016 2.89226 D3 1.03568 -0.00001 0.00000 -0.00010 -0.00010 1.03558 D4 -1.97947 -0.00001 0.00000 0.00004 0.00004 -1.97943 D5 2.90597 -0.00001 0.00000 -0.00008 -0.00008 2.90589 D6 -0.10918 0.00000 0.00000 0.00006 0.00006 -0.10912 D7 -0.69759 0.00000 0.00000 0.00038 0.00038 -0.69721 D8 -2.87543 0.00000 0.00000 0.00040 0.00040 -2.87503 D9 -0.02142 0.00000 0.00000 -0.00018 -0.00018 -0.02160 D10 -3.03829 0.00000 0.00000 -0.00021 -0.00021 -3.03851 D11 2.99671 0.00000 0.00000 -0.00032 -0.00032 2.99639 D12 -0.02016 0.00000 0.00000 -0.00035 -0.00035 -0.02051 D13 -0.09947 0.00000 0.00000 0.00004 0.00004 -0.09943 D14 3.05285 0.00000 0.00000 0.00000 0.00000 3.05286 D15 -3.11828 0.00000 0.00000 0.00016 0.00016 -3.11811 D16 0.03404 0.00000 0.00000 0.00013 0.00013 0.03418 D17 0.47125 0.00000 0.00000 0.00002 0.00002 0.47127 D18 -3.06061 0.00000 0.00000 0.00011 0.00011 -3.06050 D19 -2.79861 0.00000 0.00000 0.00005 0.00005 -2.79855 D20 -0.04728 0.00000 0.00000 0.00015 0.00015 -0.04713 D21 -0.00332 0.00000 0.00000 0.00034 0.00034 -0.00298 D22 3.13967 0.00000 0.00000 0.00041 0.00041 3.14009 D23 -3.02168 0.00000 0.00000 0.00031 0.00031 -3.02137 D24 0.12132 0.00000 0.00000 0.00038 0.00038 0.12170 D25 -0.02344 0.00000 0.00000 0.00011 0.00011 -0.02333 D26 3.12586 0.00000 0.00000 0.00009 0.00009 3.12595 D27 3.12935 0.00000 0.00000 0.00008 0.00008 3.12943 D28 -0.00454 0.00000 0.00000 0.00006 0.00006 -0.00448 D29 0.01482 0.00000 0.00000 -0.00010 -0.00010 0.01472 D30 -3.13223 0.00000 0.00000 -0.00003 -0.00003 -3.13226 D31 -3.12824 0.00000 0.00000 -0.00018 -0.00018 -3.12842 D32 0.00790 0.00000 0.00000 -0.00010 -0.00010 0.00779 D33 -0.00146 0.00000 0.00000 -0.00014 -0.00014 -0.00160 D34 3.13273 0.00000 0.00000 -0.00011 -0.00011 3.13261 D35 -3.13781 0.00000 0.00000 -0.00020 -0.00020 -3.13801 D36 -0.00362 0.00000 0.00000 -0.00018 -0.00018 -0.00380 D37 1.78191 0.00000 0.00000 -0.00054 -0.00054 1.78137 D38 2.34482 0.00000 0.00000 -0.00046 -0.00046 2.34437 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-6.620367D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,15) 2.1029 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0837 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0827 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,15) 2.1598 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,10) 1.354 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0896 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.996 -DE/DX = 0.0 ! ! A2 A(2,1,15) 97.6483 -DE/DX = 0.0 ! ! A3 A(2,1,16) 122.2086 -DE/DX = 0.0 ! ! A4 A(6,1,16) 113.3643 -DE/DX = 0.0 ! ! A5 A(15,1,16) 100.1646 -DE/DX = 0.0 ! ! A6 A(1,2,3) 121.031 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.5057 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.0799 -DE/DX = 0.0 ! ! A9 A(2,3,4) 121.5859 -DE/DX = 0.0 ! ! A10 A(2,3,8) 117.5733 -DE/DX = 0.0 ! ! A11 A(4,3,8) 120.4501 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.7958 -DE/DX = 0.0 ! ! A13 A(3,4,17) 121.3438 -DE/DX = 0.0 ! ! A14 A(9,4,17) 112.4698 -DE/DX = 0.0 ! ! A15 A(2,7,5) 116.9643 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6825 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3502 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6001 -DE/DX = 0.0 ! ! A19 A(3,8,12) 117.039 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3609 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.8154 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.5219 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.662 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.2221 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.8865 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.89 -DE/DX = 0.0 ! ! A27 A(1,15,18) 121.36 -DE/DX = 0.0 ! ! A28 A(6,15,18) 113.8345 -DE/DX = 0.0 ! ! A29 A(15,18,19) 130.4682 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -21.5398 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.7048 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 59.3399 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -113.4154 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 166.4998 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -6.2555 -DE/DX = 0.0 ! ! D7 D(2,1,15,18) -39.969 -DE/DX = 0.0 ! ! D8 D(16,1,15,18) -164.7499 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.2274 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.0814 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 171.6989 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -1.1551 -DE/DX = 0.0 ! ! D13 D(1,2,7,5) -5.6992 -DE/DX = 0.0 ! ! D14 D(1,2,7,11) 174.9156 -DE/DX = 0.0 ! ! D15 D(3,2,7,5) -178.6642 -DE/DX = 0.0 ! ! D16 D(3,2,7,11) 1.9506 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) 27.0005 -DE/DX = 0.0 ! ! D18 D(2,3,4,17) -175.3599 -DE/DX = 0.0 ! ! D19 D(8,3,4,9) -160.3485 -DE/DX = 0.0 ! ! D20 D(8,3,4,17) -2.7089 -DE/DX = 0.0 ! ! D21 D(2,3,8,10) -0.1904 -DE/DX = 0.0 ! ! D22 D(2,3,8,12) 179.89 -DE/DX = 0.0 ! ! D23 D(4,3,8,10) -173.1295 -DE/DX = 0.0 ! ! D24 D(4,3,8,12) 6.951 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -1.3432 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 179.0985 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.2984 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.2599 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 0.8489 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -179.4635 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.2351 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.4526 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) -0.0837 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.492 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.783 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) -0.2074 -DE/DX = 0.0 ! ! D37 D(1,15,18,19) 102.0959 -DE/DX = 0.0 ! ! D38 D(6,15,18,19) 134.3484 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028224 2.058496 -0.465492 2 6 0 0.819938 0.994707 -0.318517 3 6 0 0.496277 -0.310438 -0.888092 4 6 0 -0.677578 -0.527620 -1.568913 5 1 0 2.205139 2.073953 0.977352 6 1 0 -0.778467 2.132673 -1.245140 7 6 0 1.993167 1.096135 0.543938 8 6 0 1.387430 -1.424518 -0.575056 9 1 0 -1.209041 0.260770 -2.088950 10 6 0 2.478216 -1.261454 0.210421 11 6 0 2.791304 0.030209 0.786738 12 1 0 1.136750 -2.394682 -1.003039 13 1 0 3.147255 -2.091965 0.436215 14 1 0 3.674512 0.105471 1.417314 15 8 0 -1.708072 1.208626 0.471462 16 1 0 0.077071 2.965688 0.117100 17 1 0 -0.947849 -1.513651 -1.925209 18 16 0 -2.062815 -0.184360 0.267657 19 8 0 -1.866252 -1.321475 1.105188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368440 0.000000 3 C 2.462832 1.460335 0.000000 4 C 2.885688 2.474576 1.374271 0.000000 5 H 2.658938 2.182391 3.476408 4.643459 0.000000 6 H 1.084536 2.169907 2.778713 2.681822 3.720864 7 C 2.455831 1.459651 2.503964 3.772743 1.090371 8 C 3.761312 2.498101 1.460589 2.460983 3.913811 9 H 2.694767 2.791031 2.162510 1.083721 4.934215 10 C 4.214400 2.849548 2.457487 3.696427 3.433321 11 C 3.692123 2.457261 2.861511 4.230060 2.134669 12 H 4.634320 3.472305 2.183459 2.664192 5.003210 13 H 5.303120 3.938728 3.457646 4.593154 4.305263 14 H 4.590155 3.457231 3.948298 5.315923 2.495505 15 O 2.102867 2.657191 3.002515 2.870470 4.039548 16 H 1.083281 2.150902 3.452412 3.951625 2.462499 17 H 3.966954 3.463869 2.146819 1.082705 5.589016 18 S 3.115682 3.169238 2.810801 2.325876 4.880480 19 O 4.155669 3.821943 3.252214 3.032155 5.302971 6 7 8 9 10 6 H 0.000000 7 C 3.457913 0.000000 8 C 4.218262 2.823606 0.000000 9 H 2.097959 4.228956 3.445829 0.000000 10 C 4.923894 2.429965 1.354022 4.604360 0.000000 11 C 4.614342 1.353578 2.437534 4.932089 1.448640 12 H 4.921750 3.913105 1.089601 3.705856 2.134531 13 H 6.007147 3.392272 2.136619 5.557800 1.090113 14 H 5.570209 2.138019 3.397226 6.013909 2.180871 15 O 2.159803 3.703657 4.196520 2.775459 4.867694 16 H 1.811507 2.710875 4.633577 3.719855 4.862400 17 H 3.713067 4.642977 2.698960 1.801000 4.045051 18 S 3.050697 4.262275 3.761961 2.545716 4.667373 19 O 4.317227 4.588567 3.663370 3.624630 4.436057 11 12 13 14 15 11 C 0.000000 12 H 3.438161 0.000000 13 H 2.180181 2.491028 0.000000 14 H 1.087817 4.306868 2.463591 0.000000 15 O 4.661808 4.821929 5.871061 5.575285 0.000000 16 H 4.053704 5.577742 5.925177 4.776294 2.529738 17 H 4.870259 2.443802 4.762420 5.929607 3.705774 18 S 4.886508 4.091138 5.550874 5.858553 1.451823 19 O 4.860173 3.822880 5.116291 5.730066 2.613052 16 17 18 19 16 H 0.000000 17 H 5.028515 0.000000 18 S 3.811114 2.796216 0.000000 19 O 4.809635 3.172333 1.425876 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 0.129290 2.021847 0.524601 2 6 0 -0.762768 0.998531 0.352314 3 6 0 -0.489645 -0.335205 0.880641 4 6 0 0.678345 -0.620496 1.546245 5 1 0 -2.110158 2.171807 -0.901000 6 1 0 0.886609 2.041925 1.300670 7 6 0 -1.935982 1.173618 -0.498271 8 6 0 -1.427721 -1.402026 0.541191 9 1 0 1.244889 0.129589 2.085551 10 6 0 -2.515566 -1.171056 -0.231221 11 6 0 -2.778720 0.148983 -0.766764 12 1 0 -1.214589 -2.393994 0.938438 13 1 0 -3.219536 -1.966371 -0.476676 14 1 0 -3.661851 0.279139 -1.388444 15 8 0 1.767120 1.132316 -0.449205 16 1 0 0.057901 2.949593 -0.030097 17 1 0 0.909969 -1.626969 1.871226 18 16 0 2.065493 -0.279490 -0.289303 19 8 0 1.817315 -1.382071 -1.158698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575772 0.8107547 0.6888627 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.04407 0.20571 -0.00361 -0.33843 0.31401 2 1PX 0.00053 -0.05322 0.03964 0.04409 -0.08910 3 1PY -0.02948 -0.08544 0.00445 0.08565 -0.03170 4 1PZ -0.00117 -0.00995 0.00107 -0.01456 -0.04006 5 2 C 1S 0.06818 0.38383 -0.10970 -0.27885 0.29211 6 1PX 0.02354 -0.01060 0.04871 -0.16613 -0.03749 7 1PY -0.01771 -0.05939 0.03624 -0.04585 0.19155 8 1PZ 0.00483 -0.00584 0.01387 -0.08310 -0.08852 9 3 C 1S 0.09725 0.38047 -0.12679 -0.27198 -0.30994 10 1PX 0.03425 -0.03684 0.04714 -0.15043 -0.04023 11 1PY 0.00678 0.03571 0.01152 -0.08260 0.18564 12 1PZ -0.00917 -0.04392 0.02570 -0.06014 -0.06057 13 4 C 1S 0.09886 0.18264 -0.02668 -0.30871 -0.30685 14 1PX 0.00115 -0.08345 0.03498 0.07196 0.09602 15 1PY 0.01571 0.03645 0.01517 -0.05434 0.02754 16 1PZ -0.04586 -0.04854 0.01271 0.04141 0.04128 17 5 H 1S 0.00664 0.09597 -0.04540 0.03483 0.17744 18 6 H 1S 0.02621 0.08194 0.01765 -0.15044 0.09583 19 7 C 1S 0.02354 0.30722 -0.15147 0.14493 0.38239 20 1PX 0.01037 0.03229 0.00478 -0.13180 0.03106 21 1PY -0.00767 -0.09033 0.05329 -0.10975 0.01349 22 1PZ 0.00674 0.04646 -0.01384 -0.05436 0.01746 23 8 C 1S 0.03679 0.30297 -0.16233 0.15000 -0.36708 24 1PX 0.01454 -0.00725 0.01904 -0.15423 -0.04000 25 1PY 0.01570 0.10460 -0.04556 -0.00651 -0.01963 26 1PZ 0.00064 -0.03298 0.02463 -0.09603 -0.01961 27 9 H 1S 0.04545 0.07306 0.00802 -0.13947 -0.09543 28 10 C 1S 0.01744 0.28016 -0.16936 0.37492 -0.15801 29 1PX 0.00948 0.07614 -0.03873 0.01535 -0.08771 30 1PY 0.00541 0.07247 -0.03901 0.06649 0.07888 31 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07867 32 11 C 1S 0.01505 0.27691 -0.16403 0.36627 0.17671 33 1PX 0.00851 0.09260 -0.04630 0.03904 0.04928 34 1PY -0.00031 -0.00294 0.00636 -0.04769 0.13499 35 1PZ 0.00494 0.06166 -0.03270 0.03946 -0.00471 36 12 H 1S 0.01327 0.09188 -0.05033 0.03753 -0.16769 37 13 H 1S 0.00366 0.08043 -0.05200 0.14333 -0.06413 38 14 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07086 39 15 O 1S 0.39515 0.16918 0.59364 0.15451 0.03063 40 1PX 0.02489 -0.01492 0.04289 0.05876 -0.02199 41 1PY -0.23577 -0.03170 -0.17855 -0.06510 0.01468 42 1PZ 0.00751 0.03345 0.04032 -0.03085 0.00265 43 16 H 1S 0.01079 0.06885 -0.00174 -0.11757 0.14626 44 17 H 1S 0.03502 0.05694 -0.01692 -0.10553 -0.14017 45 18 S 1S 0.62511 -0.05903 0.05839 0.03922 -0.00587 46 1PX -0.12195 -0.02342 -0.01405 0.03444 0.01738 47 1PY 0.01078 0.16725 0.42121 0.08144 -0.00055 48 1PZ -0.18348 0.09979 0.09830 -0.05425 -0.04740 49 1D 0 -0.02559 -0.00852 -0.03371 -0.01125 -0.00119 50 1D+1 0.01120 -0.00765 -0.00700 0.00485 0.00459 51 1D-1 0.04960 -0.02977 -0.05372 -0.00611 0.00755 52 1D+2 -0.08190 0.00796 -0.02460 -0.01970 -0.00526 53 1D-2 -0.00391 -0.01389 -0.03385 -0.00482 -0.00161 54 19 O 1S 0.47504 -0.28194 -0.47894 -0.02379 0.05899 55 1PX 0.02951 -0.02663 -0.03266 0.00838 0.00905 56 1PY 0.22482 -0.07530 -0.09056 0.00981 0.01409 57 1PZ 0.14905 -0.05983 -0.10117 -0.01355 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74639 -0.71336 1 1 C 1S 0.36729 0.27445 -0.15001 0.12077 -0.20911 2 1PX -0.01727 0.09133 -0.02568 0.14434 -0.10422 3 1PY -0.00272 0.05761 -0.17513 0.07431 -0.11821 4 1PZ -0.00293 0.05002 0.04925 0.02345 -0.07160 5 2 C 1S 0.10888 -0.19993 0.21729 -0.14606 0.16046 6 1PX 0.13706 0.17437 0.10165 0.08222 -0.11981 7 1PY 0.14115 0.14448 -0.25720 -0.06328 0.03447 8 1PZ 0.04169 0.06551 0.14591 0.06732 -0.08915 9 3 C 1S -0.13617 -0.18341 0.20362 0.16175 -0.13087 10 1PX -0.14825 0.22226 -0.01404 -0.04673 0.09429 11 1PY 0.01978 -0.00030 0.30596 -0.10001 0.13132 12 1PZ -0.08520 0.12752 -0.08084 0.02866 0.05406 13 4 C 1S -0.33200 0.31788 -0.16510 -0.09024 0.23977 14 1PX 0.02960 0.09550 -0.07814 -0.16668 0.10615 15 1PY 0.00327 0.02339 0.14302 -0.01678 0.00501 16 1PZ 0.01045 0.05889 -0.08027 -0.02335 0.13814 17 5 H 1S -0.12569 -0.06555 -0.24986 -0.04252 0.05751 18 6 H 1S 0.15464 0.19283 -0.06937 0.12475 -0.16430 19 7 C 1S -0.30084 -0.17141 -0.28633 -0.07348 0.10647 20 1PX 0.13936 -0.14442 0.05282 -0.15107 0.18574 21 1PY 0.06895 -0.04314 -0.17303 -0.07632 0.08888 22 1PZ 0.07015 -0.08814 0.08587 -0.08113 0.10133 23 8 C 1S 0.28025 -0.19861 -0.29884 0.04900 -0.12706 24 1PX -0.16265 -0.12120 -0.01990 0.15538 -0.18488 25 1PY -0.05311 -0.07509 0.18805 0.06584 -0.06200 26 1PZ -0.08803 -0.06445 -0.06070 0.09164 -0.09872 27 9 H 1S -0.13516 0.20957 -0.07440 -0.10493 0.18003 28 10 C 1S 0.30189 0.27570 0.10343 -0.14674 0.19184 29 1PX 0.08467 -0.16804 -0.14118 0.00148 -0.04885 30 1PY -0.14293 0.05062 0.14545 0.10891 -0.12682 31 1PZ 0.09578 -0.12547 -0.13060 -0.02699 0.00517 32 11 C 1S -0.26365 0.30222 0.10914 0.16770 -0.18833 33 1PX -0.03376 -0.11955 -0.06543 -0.05364 0.07110 34 1PY -0.20568 -0.15400 -0.22696 0.06319 -0.09171 35 1PZ 0.03404 -0.03767 0.02125 -0.05285 0.07412 36 12 H 1S 0.11608 -0.07446 -0.25268 0.02460 -0.06670 37 13 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 38 14 H 1S -0.12726 0.19353 0.05822 0.12449 -0.15392 39 15 O 1S 0.05731 -0.05197 -0.03153 0.41804 0.29725 40 1PX -0.03522 -0.04909 0.00430 -0.07438 -0.01834 41 1PY 0.03716 0.03396 -0.03245 0.25308 0.15717 42 1PZ 0.00897 0.05785 -0.01114 -0.02189 -0.04160 43 16 H 1S 0.16776 0.13580 -0.17390 0.08564 -0.13452 44 17 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15028 45 18 S 1S -0.04024 0.03297 -0.00695 -0.41635 -0.31012 46 1PX 0.01674 -0.03053 -0.00520 -0.01562 -0.02091 47 1PY 0.00275 -0.03433 0.01492 -0.00277 -0.00061 48 1PZ -0.05380 0.07898 -0.02598 -0.08777 -0.00342 49 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 50 1D+1 0.00519 -0.00551 0.00104 0.00488 -0.00107 51 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 52 1D+2 -0.00410 0.01051 0.00029 -0.00766 -0.00643 53 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 54 19 O 1S 0.06570 -0.01845 -0.00129 0.40033 0.31363 55 1PX 0.00669 -0.00848 -0.00029 -0.03157 -0.03580 56 1PY 0.00565 -0.00714 0.00759 -0.14193 -0.15212 57 1PZ -0.01140 0.02218 -0.01048 -0.13649 -0.11187 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 0.06473 -0.05333 0.01708 0.04890 -0.03256 2 1PX 0.22169 0.17265 0.20516 -0.07229 0.13490 3 1PY 0.15024 -0.20806 0.29070 0.13075 -0.00037 4 1PZ 0.09527 0.21576 -0.00981 0.19776 0.06725 5 2 C 1S -0.09190 -0.02707 -0.21227 -0.01080 0.06878 6 1PX -0.11645 0.17190 -0.10949 -0.11264 -0.09374 7 1PY -0.15453 -0.16601 -0.13999 0.01969 -0.13599 8 1PZ -0.02311 0.17007 -0.05925 0.21462 0.02852 9 3 C 1S -0.10236 -0.02696 0.20188 0.05862 0.02355 10 1PX -0.15142 0.08171 0.16002 -0.10876 -0.12605 11 1PY 0.05270 0.27297 -0.03030 0.07568 0.08706 12 1PZ -0.09879 -0.01193 0.05998 0.20844 -0.02679 13 4 C 1S 0.06815 -0.05981 -0.02747 0.04062 -0.01658 14 1PX 0.25317 0.06632 -0.26017 -0.09833 0.07591 15 1PY 0.02644 0.32442 0.11953 0.11919 -0.06322 16 1PZ 0.14575 -0.02017 -0.21400 0.22735 0.09509 17 5 H 1S -0.18349 0.11604 0.24060 0.03694 -0.00011 18 6 H 1S 0.19355 0.16451 0.10399 0.08799 0.09187 19 7 C 1S -0.00557 0.08367 0.17286 0.01082 0.01847 20 1PX -0.00722 -0.23845 -0.00777 -0.08595 0.04002 21 1PY -0.27423 0.02788 0.20118 0.05547 0.01578 22 1PZ 0.07676 -0.16292 -0.07571 0.05896 0.05470 23 8 C 1S -0.00619 0.07845 -0.18115 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0.07234 -0.22059 0.18061 0.03610 -0.04286 44 17 H 1S 0.07795 -0.21224 -0.17338 -0.02488 0.06885 45 18 S 1S 0.03073 -0.00736 0.01927 -0.00649 0.07337 46 1PX 0.00192 -0.06360 -0.04068 0.39719 0.22155 47 1PY -0.03497 0.00452 -0.02760 0.18223 -0.30993 48 1PZ 0.08731 0.08972 -0.00889 -0.21496 -0.00497 49 1D 0 0.00267 -0.00281 0.00171 0.01161 0.01555 50 1D+1 -0.00337 -0.00290 0.00068 -0.01494 -0.01177 51 1D-1 0.01246 0.01548 0.00857 -0.01637 0.06067 52 1D+2 0.00075 0.00395 0.00908 -0.03259 -0.01040 53 1D-2 0.00188 -0.00698 0.00374 0.00077 0.02734 54 19 O 1S 0.00681 0.05621 -0.05056 0.08530 -0.25812 55 1PX 0.00315 -0.04404 -0.01648 0.29472 0.30334 56 1PY -0.02290 -0.05168 0.05079 0.00586 0.20715 57 1PZ 0.04021 0.00126 0.03778 -0.26842 0.35893 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02746 -0.02140 0.01515 -0.03231 -0.04341 2 1PX 0.13825 -0.10996 -0.10615 -0.15904 0.01860 3 1PY 0.10655 -0.08603 -0.26424 0.25775 -0.12941 4 1PZ 0.09390 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-0.17259 44 17 H 1S 0.00474 0.02795 0.00584 -0.28427 -0.27240 45 18 S 1S 0.07591 -0.00169 0.08338 0.05281 -0.02533 46 1PX 0.04413 0.00831 0.24948 0.12809 -0.11595 47 1PY 0.07944 -0.05546 -0.06340 -0.05511 -0.05340 48 1PZ 0.34092 -0.00653 0.24282 0.13857 -0.02365 49 1D 0 -0.04885 0.00613 -0.04651 -0.01241 0.00823 50 1D+1 -0.01743 0.00050 -0.03383 -0.02081 0.01473 51 1D-1 0.01010 0.00269 0.02945 0.00884 0.02581 52 1D+2 -0.04062 0.00252 -0.05452 -0.01553 0.00854 53 1D-2 -0.00599 0.00168 0.00103 0.00289 0.00701 54 19 O 1S 0.20933 -0.04080 0.06794 0.02773 -0.06068 55 1PX -0.03612 0.02987 0.24977 0.14102 -0.10619 56 1PY -0.37229 0.03598 -0.27029 -0.14048 0.12736 57 1PZ 0.02247 0.05637 0.17385 0.10486 0.08062 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43348 -0.42443 1 1 C 1S 0.00243 -0.03784 -0.02884 -0.02396 -0.01988 2 1PX -0.18265 0.15954 0.14554 0.05428 -0.04852 3 1PY 0.14393 0.09790 -0.07640 0.13261 0.01236 4 1PZ -0.00633 0.21880 -0.17711 -0.08410 -0.15183 5 2 C 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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 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.621904 Mulliken charges: 1 1 C -0.101483 2 C -0.141914 3 C 0.191549 4 C -0.529622 5 H 0.143518 6 H 0.151132 7 C -0.079275 8 C -0.243017 9 H 0.173324 10 C -0.058299 11 C -0.209055 12 H 0.161786 13 H 0.142547 14 H 0.153602 15 O -0.645436 16 H 0.147419 17 H 0.173594 18 S 1.191535 19 O -0.621904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197068 2 C -0.141914 3 C 0.191549 4 C -0.182705 7 C 0.064242 8 C -0.081231 10 C 0.084248 11 C -0.055452 15 O -0.645436 18 S 1.191535 19 O -0.621904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4339 Y= 1.3979 Z= 2.4962 Tot= 2.8937 N-N= 3.410631658639D+02 E-N=-6.107063566152D+02 KE=-3.438856171401D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166876 -0.910250 2 O -1.097434 -1.073336 3 O -1.081540 -0.901473 4 O -1.015904 -1.014810 5 O -0.989766 -1.004419 6 O -0.902938 -0.910540 7 O -0.846326 -0.860953 8 O -0.773032 -0.778207 9 O -0.746394 -0.663239 10 O -0.713357 -0.678528 11 O -0.633005 -0.623532 12 O -0.610608 -0.581183 13 O -0.591272 -0.608801 14 O -0.564102 -0.457043 15 O -0.542228 -0.411859 16 O -0.534582 -0.438528 17 O -0.527146 -0.524055 18 O -0.517156 -0.439415 19 O -0.510289 -0.510894 20 O -0.496218 -0.483938 21 O -0.478664 -0.444141 22 O -0.454124 -0.442671 23 O -0.439610 -0.332769 24 O -0.433484 -0.429621 25 O -0.424430 -0.287696 26 O -0.399863 -0.381532 27 O -0.378274 -0.372093 28 O -0.341875 -0.293121 29 O -0.310618 -0.335633 30 V -0.035466 -0.293177 31 V -0.008137 -0.172465 32 V 0.022672 -0.138790 33 V 0.031840 -0.272279 34 V 0.045127 -0.197295 35 V 0.093211 -0.224249 36 V 0.104187 -0.046699 37 V 0.140923 -0.216701 38 V 0.143111 -0.210924 39 V 0.158658 -0.229718 40 V 0.169283 -0.198197 41 V 0.181687 -0.213876 42 V 0.187312 -0.207650 43 V 0.193704 -0.211953 44 V 0.206814 -0.223416 45 V 0.208165 -0.236793 46 V 0.212827 -0.253336 47 V 0.214349 -0.248324 48 V 0.214703 -0.242261 49 V 0.223193 -0.221073 50 V 0.224976 -0.220837 51 V 0.226758 -0.233532 52 V 0.233130 -0.242228 53 V 0.284566 -0.064576 54 V 0.294004 -0.120917 55 V 0.300046 -0.096024 56 V 0.305195 -0.103162 57 V 0.335975 -0.038824 Total kinetic energy from orbitals=-3.438856171401D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C8H8O2S1|AD5215|30-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine gfprint pop=full||Title Card Required||0,1|C,-0.0282240601 ,2.0584964072,-0.4654915958|C,0.8199380054,0.9947074072,-0.3185169933| C,0.4962765686,-0.3104382416,-0.8880916409|C,-0.6775776986,-0.52762011 86,-1.5689131613|H,2.2051394976,2.0739530643,0.9773522547|H,-0.7784669 788,2.1326731834,-1.2451396918|C,1.9931665027,1.0961347264,0.543937518 3|C,1.3874304205,-1.4245178703,-0.575055959|H,-1.2090410388,0.26076984 37,-2.0889502058|C,2.478215506,-1.2614538645,0.2104208332|C,2.79130394 96,0.0302087003,0.7867384534|H,1.1367501884,-2.3946824394,-1.003039242 9|H,3.147255379,-2.0919653873,0.4362149435|H,3.6745121855,0.1054707067 ,1.4173139243|O,-1.7080724793,1.2086260301,0.4714615729|H,0.0770708611 ,2.9656881775,0.1171000567|H,-0.9478488552,-1.5136511137,-1.925208645| S,-2.062815427,-0.1843604303,0.2676570505|O,-1.8662515266,-1.321474781 2,1.1051875284||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD= 6.699e-009|RMSF=6.360e-006|Dipole=0.2001382,0.5713308,-0.9641659|PG=C0 1 [X(C8H8O2S1)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 3 minutes 3.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 10:19:29 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_ts_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0282240601,2.0584964072,-0.4654915958 C,0,0.8199380054,0.9947074072,-0.3185169933 C,0,0.4962765686,-0.3104382416,-0.8880916409 C,0,-0.6775776986,-0.5276201186,-1.5689131613 H,0,2.2051394976,2.0739530643,0.9773522547 H,0,-0.7784669788,2.1326731834,-1.2451396918 C,0,1.9931665027,1.0961347264,0.5439375183 C,0,1.3874304205,-1.4245178703,-0.575055959 H,0,-1.2090410388,0.2607698437,-2.0889502058 C,0,2.478215506,-1.2614538645,0.2104208332 C,0,2.7913039496,0.0302087003,0.7867384534 H,0,1.1367501884,-2.3946824394,-1.0030392429 H,0,3.147255379,-2.0919653873,0.4362149435 H,0,3.6745121855,0.1054707067,1.4173139243 O,0,-1.7080724793,1.2086260301,0.4714615729 H,0,0.0770708611,2.9656881775,0.1171000567 H,0,-0.9478488552,-1.5136511137,-1.925208645 S,0,-2.062815427,-0.1843604303,0.2676570505 O,0,-1.8662515266,-1.3214747812,1.1051875284 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0845 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.1029 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0833 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4597 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0837 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0827 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.1598 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3536 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.354 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4486 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.996 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 97.6483 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 122.2086 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 113.3643 calculate D2E/DX2 analytically ! ! A5 A(15,1,16) 100.1646 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 121.031 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 120.5057 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 118.0799 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 121.5859 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 117.5733 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 120.4501 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 122.7958 calculate D2E/DX2 analytically ! ! A13 A(3,4,17) 121.3438 calculate D2E/DX2 analytically ! ! A14 A(9,4,17) 112.4698 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 116.9643 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6825 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3502 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6001 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 117.039 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3609 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.8154 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.5219 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.662 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.2221 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.8865 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.89 calculate D2E/DX2 analytically ! ! A27 A(1,15,18) 121.36 calculate D2E/DX2 analytically ! ! A28 A(6,15,18) 113.8345 calculate D2E/DX2 analytically ! ! A29 A(15,18,19) 130.4682 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -21.5398 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 165.7048 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 59.3399 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -113.4154 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 166.4998 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -6.2555 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,18) -39.969 calculate D2E/DX2 analytically ! ! D8 D(16,1,15,18) -164.7499 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.2274 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -174.0814 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 171.6989 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -1.1551 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,5) -5.6992 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,11) 174.9156 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,5) -178.6642 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,11) 1.9506 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) 27.0005 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,17) -175.3599 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,9) -160.3485 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,17) -2.7089 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,10) -0.1904 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,12) 179.89 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,10) -173.1295 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,12) 6.951 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -1.3432 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 179.0985 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.2984 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.2599 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 0.8489 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -179.4635 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.2351 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.4526 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) -0.0837 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.492 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.783 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) -0.2074 calculate D2E/DX2 analytically ! ! D37 D(1,15,18,19) 102.0959 calculate D2E/DX2 analytically ! ! D38 D(6,15,18,19) 134.3484 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 -0.028224 2.058496 -0.465492 2 6 0 0.819938 0.994707 -0.318517 3 6 0 0.496277 -0.310438 -0.888092 4 6 0 -0.677578 -0.527620 -1.568913 5 1 0 2.205139 2.073953 0.977352 6 1 0 -0.778467 2.132673 -1.245140 7 6 0 1.993167 1.096135 0.543938 8 6 0 1.387430 -1.424518 -0.575056 9 1 0 -1.209041 0.260770 -2.088950 10 6 0 2.478216 -1.261454 0.210421 11 6 0 2.791304 0.030209 0.786738 12 1 0 1.136750 -2.394682 -1.003039 13 1 0 3.147255 -2.091965 0.436215 14 1 0 3.674512 0.105471 1.417314 15 8 0 -1.708072 1.208626 0.471462 16 1 0 0.077071 2.965688 0.117100 17 1 0 -0.947849 -1.513651 -1.925209 18 16 0 -2.062815 -0.184360 0.267657 19 8 0 -1.866252 -1.321475 1.105188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368440 0.000000 3 C 2.462832 1.460335 0.000000 4 C 2.885688 2.474576 1.374271 0.000000 5 H 2.658938 2.182391 3.476408 4.643459 0.000000 6 H 1.084536 2.169907 2.778713 2.681822 3.720864 7 C 2.455831 1.459651 2.503964 3.772743 1.090371 8 C 3.761312 2.498101 1.460589 2.460983 3.913811 9 H 2.694767 2.791031 2.162510 1.083721 4.934215 10 C 4.214400 2.849548 2.457487 3.696427 3.433321 11 C 3.692123 2.457261 2.861511 4.230060 2.134669 12 H 4.634320 3.472305 2.183459 2.664192 5.003210 13 H 5.303120 3.938728 3.457646 4.593154 4.305263 14 H 4.590155 3.457231 3.948298 5.315923 2.495505 15 O 2.102867 2.657191 3.002515 2.870470 4.039548 16 H 1.083281 2.150902 3.452412 3.951625 2.462499 17 H 3.966954 3.463869 2.146819 1.082705 5.589016 18 S 3.115682 3.169238 2.810801 2.325876 4.880480 19 O 4.155669 3.821943 3.252214 3.032155 5.302971 6 7 8 9 10 6 H 0.000000 7 C 3.457913 0.000000 8 C 4.218262 2.823606 0.000000 9 H 2.097959 4.228956 3.445829 0.000000 10 C 4.923894 2.429965 1.354022 4.604360 0.000000 11 C 4.614342 1.353578 2.437534 4.932089 1.448640 12 H 4.921750 3.913105 1.089601 3.705856 2.134531 13 H 6.007147 3.392272 2.136619 5.557800 1.090113 14 H 5.570209 2.138019 3.397226 6.013909 2.180871 15 O 2.159803 3.703657 4.196520 2.775459 4.867694 16 H 1.811507 2.710875 4.633577 3.719855 4.862400 17 H 3.713067 4.642977 2.698960 1.801000 4.045051 18 S 3.050697 4.262275 3.761961 2.545716 4.667373 19 O 4.317227 4.588567 3.663370 3.624630 4.436057 11 12 13 14 15 11 C 0.000000 12 H 3.438161 0.000000 13 H 2.180181 2.491028 0.000000 14 H 1.087817 4.306868 2.463591 0.000000 15 O 4.661808 4.821929 5.871061 5.575285 0.000000 16 H 4.053704 5.577742 5.925177 4.776294 2.529738 17 H 4.870259 2.443802 4.762420 5.929607 3.705774 18 S 4.886508 4.091138 5.550874 5.858553 1.451823 19 O 4.860173 3.822880 5.116291 5.730066 2.613052 16 17 18 19 16 H 0.000000 17 H 5.028515 0.000000 18 S 3.811114 2.796216 0.000000 19 O 4.809635 3.172333 1.425876 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 0.129290 2.021847 0.524601 2 6 0 -0.762768 0.998531 0.352314 3 6 0 -0.489645 -0.335205 0.880641 4 6 0 0.678345 -0.620496 1.546245 5 1 0 -2.110158 2.171807 -0.901000 6 1 0 0.886609 2.041925 1.300670 7 6 0 -1.935982 1.173618 -0.498271 8 6 0 -1.427721 -1.402026 0.541191 9 1 0 1.244889 0.129589 2.085551 10 6 0 -2.515566 -1.171056 -0.231221 11 6 0 -2.778720 0.148983 -0.766764 12 1 0 -1.214589 -2.393994 0.938438 13 1 0 -3.219536 -1.966371 -0.476676 14 1 0 -3.661851 0.279139 -1.388444 15 8 0 1.767120 1.132316 -0.449205 16 1 0 0.057901 2.949593 -0.030097 17 1 0 0.909969 -1.626969 1.871226 18 16 0 2.065493 -0.279490 -0.289303 19 8 0 1.817315 -1.382071 -1.158698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575772 0.8107547 0.6888627 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.244322621344 3.820737882551 0.991351709133 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.441422424366 1.886949188683 0.665776770534 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.925294645987 -0.633446533648 1.664169931915 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.281886431692 -1.172568060075 2.921978856819 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 -3.987620126592 4.104120149911 -1.702642591498 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 1.675447885314 3.858679144092 2.457909220924 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 -3.658475242475 2.217815872351 -0.941595247501 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 -2.698001624153 -2.649446006638 1.022702879092 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 2.352498522514 0.244887620898 3.941119770257 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 -4.753731554569 -2.212975831744 -0.436945023406 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 -5.251020736074 0.281536334781 -1.448973296483 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 -2.295240582879 -4.523992318385 1.773391518070 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 -6.084041207516 -3.715903069675 -0.900786763563 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 -6.919894828163 0.527496194899 -2.623779835920 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 3.339373204832 2.139766566343 -0.848873934958 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 43 - 43 0.109417385460 5.573922179698 -0.056874964296 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 1.719591847910 -3.074525999705 3.536105127329 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 S18 Shell 18 SPD 6 bf 45 - 53 3.903215881821 -0.528159622276 -0.546704254285 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 3.434228050460 -2.611734944203 -2.189622676712 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0631658639 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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\da_endo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824677722E-02 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-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 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.04407 0.20571 -0.00361 -0.33843 0.31401 2 1PX 0.00053 -0.05322 0.03964 0.04409 -0.08910 3 1PY -0.02948 -0.08544 0.00445 0.08565 -0.03170 4 1PZ -0.00117 -0.00995 0.00107 -0.01456 -0.04006 5 2 C 1S 0.06818 0.38383 -0.10970 -0.27885 0.29211 6 1PX 0.02354 -0.01060 0.04871 -0.16613 -0.03749 7 1PY -0.01771 -0.05939 0.03624 -0.04585 0.19155 8 1PZ 0.00483 -0.00584 0.01387 -0.08310 -0.08852 9 3 C 1S 0.09725 0.38047 -0.12679 -0.27198 -0.30994 10 1PX 0.03425 -0.03684 0.04714 -0.15043 -0.04023 11 1PY 0.00678 0.03571 0.01152 -0.08260 0.18564 12 1PZ -0.00917 -0.04392 0.02570 -0.06014 -0.06057 13 4 C 1S 0.09886 0.18264 -0.02668 -0.30871 -0.30685 14 1PX 0.00115 -0.08345 0.03498 0.07196 0.09602 15 1PY 0.01571 0.03645 0.01517 -0.05434 0.02754 16 1PZ -0.04586 -0.04854 0.01271 0.04141 0.04128 17 5 H 1S 0.00664 0.09597 -0.04540 0.03483 0.17744 18 6 H 1S 0.02621 0.08194 0.01765 -0.15044 0.09583 19 7 C 1S 0.02354 0.30722 -0.15147 0.14493 0.38239 20 1PX 0.01037 0.03229 0.00478 -0.13180 0.03106 21 1PY -0.00767 -0.09033 0.05329 -0.10975 0.01349 22 1PZ 0.00674 0.04646 -0.01384 -0.05436 0.01746 23 8 C 1S 0.03679 0.30297 -0.16233 0.15000 -0.36708 24 1PX 0.01454 -0.00725 0.01904 -0.15423 -0.04000 25 1PY 0.01570 0.10460 -0.04556 -0.00651 -0.01963 26 1PZ 0.00064 -0.03298 0.02463 -0.09603 -0.01961 27 9 H 1S 0.04545 0.07306 0.00802 -0.13947 -0.09543 28 10 C 1S 0.01744 0.28016 -0.16936 0.37492 -0.15801 29 1PX 0.00948 0.07614 -0.03873 0.01535 -0.08771 30 1PY 0.00541 0.07247 -0.03901 0.06649 0.07888 31 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07867 32 11 C 1S 0.01505 0.27691 -0.16403 0.36627 0.17671 33 1PX 0.00851 0.09260 -0.04630 0.03904 0.04928 34 1PY -0.00031 -0.00294 0.00636 -0.04769 0.13499 35 1PZ 0.00494 0.06166 -0.03270 0.03946 -0.00471 36 12 H 1S 0.01327 0.09188 -0.05033 0.03753 -0.16769 37 13 H 1S 0.00366 0.08043 -0.05200 0.14333 -0.06413 38 14 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07086 39 15 O 1S 0.39515 0.16918 0.59364 0.15451 0.03063 40 1PX 0.02489 -0.01492 0.04289 0.05876 -0.02199 41 1PY -0.23577 -0.03170 -0.17855 -0.06510 0.01468 42 1PZ 0.00751 0.03345 0.04032 -0.03085 0.00265 43 16 H 1S 0.01079 0.06885 -0.00174 -0.11757 0.14626 44 17 H 1S 0.03502 0.05694 -0.01692 -0.10553 -0.14017 45 18 S 1S 0.62511 -0.05903 0.05839 0.03922 -0.00587 46 1PX -0.12195 -0.02342 -0.01405 0.03444 0.01738 47 1PY 0.01078 0.16725 0.42121 0.08144 -0.00055 48 1PZ -0.18348 0.09979 0.09830 -0.05425 -0.04740 49 1D 0 -0.02559 -0.00852 -0.03371 -0.01125 -0.00119 50 1D+1 0.01120 -0.00765 -0.00700 0.00485 0.00459 51 1D-1 0.04960 -0.02977 -0.05372 -0.00611 0.00755 52 1D+2 -0.08190 0.00796 -0.02460 -0.01970 -0.00526 53 1D-2 -0.00391 -0.01389 -0.03385 -0.00482 -0.00161 54 19 O 1S 0.47504 -0.28194 -0.47894 -0.02379 0.05899 55 1PX 0.02951 -0.02663 -0.03266 0.00838 0.00905 56 1PY 0.22482 -0.07530 -0.09056 0.00981 0.01409 57 1PZ 0.14905 -0.05983 -0.10117 -0.01355 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74639 -0.71336 1 1 C 1S 0.36729 0.27445 -0.15001 0.12077 -0.20911 2 1PX -0.01727 0.09133 -0.02568 0.14434 -0.10422 3 1PY -0.00272 0.05761 -0.17513 0.07431 -0.11821 4 1PZ -0.00293 0.05002 0.04925 0.02345 -0.07160 5 2 C 1S 0.10888 -0.19993 0.21729 -0.14606 0.16046 6 1PX 0.13706 0.17437 0.10165 0.08222 -0.11981 7 1PY 0.14115 0.14448 -0.25720 -0.06328 0.03447 8 1PZ 0.04169 0.06551 0.14591 0.06732 -0.08915 9 3 C 1S -0.13617 -0.18341 0.20362 0.16175 -0.13087 10 1PX -0.14825 0.22226 -0.01404 -0.04673 0.09429 11 1PY 0.01978 -0.00030 0.30596 -0.10001 0.13132 12 1PZ -0.08520 0.12752 -0.08084 0.02866 0.05406 13 4 C 1S -0.33200 0.31788 -0.16510 -0.09024 0.23977 14 1PX 0.02960 0.09550 -0.07814 -0.16668 0.10615 15 1PY 0.00327 0.02339 0.14302 -0.01678 0.00501 16 1PZ 0.01045 0.05889 -0.08027 -0.02335 0.13814 17 5 H 1S -0.12569 -0.06555 -0.24986 -0.04252 0.05751 18 6 H 1S 0.15464 0.19283 -0.06937 0.12475 -0.16430 19 7 C 1S -0.30084 -0.17141 -0.28633 -0.07348 0.10647 20 1PX 0.13936 -0.14442 0.05282 -0.15107 0.18574 21 1PY 0.06895 -0.04314 -0.17303 -0.07632 0.08888 22 1PZ 0.07015 -0.08814 0.08587 -0.08113 0.10133 23 8 C 1S 0.28025 -0.19861 -0.29884 0.04900 -0.12706 24 1PX -0.16265 -0.12120 -0.01990 0.15538 -0.18488 25 1PY -0.05311 -0.07509 0.18805 0.06584 -0.06200 26 1PZ -0.08803 -0.06445 -0.06070 0.09164 -0.09872 27 9 H 1S -0.13516 0.20957 -0.07440 -0.10493 0.18003 28 10 C 1S 0.30189 0.27570 0.10343 -0.14674 0.19184 29 1PX 0.08467 -0.16804 -0.14118 0.00148 -0.04885 30 1PY -0.14293 0.05062 0.14545 0.10891 -0.12682 31 1PZ 0.09578 -0.12547 -0.13060 -0.02699 0.00517 32 11 C 1S -0.26365 0.30222 0.10914 0.16770 -0.18833 33 1PX -0.03376 -0.11955 -0.06543 -0.05364 0.07110 34 1PY -0.20568 -0.15400 -0.22696 0.06319 -0.09171 35 1PZ 0.03404 -0.03767 0.02125 -0.05285 0.07412 36 12 H 1S 0.11608 -0.07446 -0.25268 0.02460 -0.06670 37 13 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 38 14 H 1S -0.12726 0.19353 0.05822 0.12449 -0.15392 39 15 O 1S 0.05731 -0.05197 -0.03153 0.41804 0.29725 40 1PX -0.03522 -0.04909 0.00430 -0.07438 -0.01834 41 1PY 0.03716 0.03396 -0.03245 0.25308 0.15717 42 1PZ 0.00897 0.05785 -0.01114 -0.02189 -0.04160 43 16 H 1S 0.16776 0.13580 -0.17390 0.08564 -0.13452 44 17 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15028 45 18 S 1S -0.04024 0.03297 -0.00695 -0.41635 -0.31012 46 1PX 0.01674 -0.03053 -0.00520 -0.01562 -0.02091 47 1PY 0.00275 -0.03433 0.01492 -0.00277 -0.00061 48 1PZ -0.05380 0.07898 -0.02598 -0.08777 -0.00342 49 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 50 1D+1 0.00519 -0.00551 0.00104 0.00488 -0.00107 51 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 52 1D+2 -0.00410 0.01051 0.00029 -0.00766 -0.00643 53 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 54 19 O 1S 0.06570 -0.01845 -0.00129 0.40033 0.31363 55 1PX 0.00669 -0.00848 -0.00029 -0.03157 -0.03580 56 1PY 0.00565 -0.00714 0.00759 -0.14193 -0.15212 57 1PZ -0.01140 0.02218 -0.01048 -0.13649 -0.11187 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 0.06473 -0.05333 0.01708 0.04890 -0.03256 2 1PX 0.22169 0.17265 0.20516 -0.07229 0.13490 3 1PY 0.15024 -0.20806 0.29070 0.13075 -0.00037 4 1PZ 0.09527 0.21576 -0.00981 0.19776 0.06725 5 2 C 1S -0.09190 -0.02707 -0.21227 -0.01080 0.06878 6 1PX -0.11645 0.17190 -0.10949 -0.11264 -0.09374 7 1PY -0.15453 -0.16601 -0.13999 0.01969 -0.13599 8 1PZ -0.02311 0.17007 -0.05925 0.21462 0.02852 9 3 C 1S -0.10236 -0.02696 0.20188 0.05862 0.02355 10 1PX -0.15142 0.08171 0.16002 -0.10876 -0.12605 11 1PY 0.05270 0.27297 -0.03030 0.07568 0.08706 12 1PZ -0.09879 -0.01193 0.05998 0.20844 -0.02679 13 4 C 1S 0.06815 -0.05981 -0.02747 0.04062 -0.01658 14 1PX 0.25317 0.06632 -0.26017 -0.09833 0.07591 15 1PY 0.02644 0.32442 0.11953 0.11919 -0.06322 16 1PZ 0.14575 -0.02017 -0.21400 0.22735 0.09509 17 5 H 1S -0.18349 0.11604 0.24060 0.03694 -0.00011 18 6 H 1S 0.19355 0.16451 0.10399 0.08799 0.09187 19 7 C 1S -0.00557 0.08367 0.17286 0.01082 0.01847 20 1PX -0.00722 -0.23845 -0.00777 -0.08595 0.04002 21 1PY -0.27423 0.02788 0.20118 0.05547 0.01578 22 1PZ 0.07676 -0.16292 -0.07571 0.05896 0.05470 23 8 C 1S -0.00619 0.07845 -0.18115 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0.07234 -0.22059 0.18061 0.03610 -0.04286 44 17 H 1S 0.07795 -0.21224 -0.17338 -0.02488 0.06885 45 18 S 1S 0.03073 -0.00736 0.01927 -0.00649 0.07337 46 1PX 0.00192 -0.06360 -0.04068 0.39719 0.22155 47 1PY -0.03497 0.00452 -0.02760 0.18223 -0.30993 48 1PZ 0.08731 0.08972 -0.00889 -0.21496 -0.00497 49 1D 0 0.00267 -0.00281 0.00171 0.01161 0.01555 50 1D+1 -0.00337 -0.00290 0.00068 -0.01494 -0.01177 51 1D-1 0.01246 0.01548 0.00857 -0.01637 0.06067 52 1D+2 0.00075 0.00395 0.00908 -0.03259 -0.01040 53 1D-2 0.00188 -0.00698 0.00374 0.00077 0.02734 54 19 O 1S 0.00681 0.05621 -0.05056 0.08530 -0.25812 55 1PX 0.00315 -0.04404 -0.01648 0.29472 0.30334 56 1PY -0.02290 -0.05168 0.05079 0.00586 0.20715 57 1PZ 0.04021 0.00126 0.03778 -0.26842 0.35893 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02746 -0.02140 0.01515 -0.03231 -0.04341 2 1PX 0.13825 -0.10996 -0.10615 -0.15904 0.01860 3 1PY 0.10655 -0.08603 -0.26424 0.25775 -0.12941 4 1PZ 0.09390 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-0.17259 44 17 H 1S 0.00474 0.02795 0.00584 -0.28427 -0.27240 45 18 S 1S 0.07591 -0.00169 0.08338 0.05281 -0.02533 46 1PX 0.04413 0.00831 0.24948 0.12809 -0.11595 47 1PY 0.07944 -0.05546 -0.06340 -0.05511 -0.05340 48 1PZ 0.34092 -0.00653 0.24282 0.13857 -0.02365 49 1D 0 -0.04885 0.00613 -0.04651 -0.01241 0.00823 50 1D+1 -0.01743 0.00050 -0.03383 -0.02081 0.01473 51 1D-1 0.01010 0.00269 0.02945 0.00884 0.02581 52 1D+2 -0.04062 0.00252 -0.05452 -0.01553 0.00854 53 1D-2 -0.00599 0.00168 0.00103 0.00289 0.00701 54 19 O 1S 0.20933 -0.04080 0.06794 0.02773 -0.06068 55 1PX -0.03612 0.02987 0.24977 0.14102 -0.10619 56 1PY -0.37229 0.03598 -0.27029 -0.14048 0.12736 57 1PZ 0.02247 0.05637 0.17385 0.10486 0.08062 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43348 -0.42443 1 1 C 1S 0.00243 -0.03784 -0.02884 -0.02396 -0.01988 2 1PX -0.18265 0.15954 0.14554 0.05428 -0.04852 3 1PY 0.14393 0.09790 -0.07640 0.13261 0.01236 4 1PZ -0.00633 0.21880 -0.17711 -0.08410 -0.15183 5 2 C 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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 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.621904 Mulliken charges: 1 1 C -0.101483 2 C -0.141914 3 C 0.191549 4 C -0.529622 5 H 0.143518 6 H 0.151132 7 C -0.079275 8 C -0.243017 9 H 0.173324 10 C -0.058299 11 C -0.209055 12 H 0.161786 13 H 0.142547 14 H 0.153602 15 O -0.645436 16 H 0.147419 17 H 0.173594 18 S 1.191535 19 O -0.621904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197068 2 C -0.141914 3 C 0.191549 4 C -0.182705 7 C 0.064242 8 C -0.081231 10 C 0.084248 11 C -0.055452 15 O -0.645436 18 S 1.191535 19 O -0.621904 APT charges: 1 1 C 0.035443 2 C -0.389306 3 C 0.421759 4 C -0.820261 5 H 0.161267 6 H 0.133630 7 C 0.002289 8 C -0.377284 9 H 0.186401 10 C 0.092192 11 C -0.388852 12 H 0.181019 13 H 0.172867 14 H 0.194633 15 O -0.518857 16 H 0.187666 17 H 0.226166 18 S 1.084094 19 O -0.584875 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356739 2 C -0.389306 3 C 0.421759 4 C -0.407694 7 C 0.163556 8 C -0.196265 10 C 0.265058 11 C -0.194218 15 O -0.518857 18 S 1.084094 19 O -0.584875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4339 Y= 1.3979 Z= 2.4962 Tot= 2.8937 N-N= 3.410631658639D+02 E-N=-6.107063566034D+02 KE=-3.438856171257D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166876 -0.910250 2 O -1.097434 -1.073336 3 O -1.081540 -0.901473 4 O -1.015904 -1.014810 5 O -0.989766 -1.004419 6 O -0.902938 -0.910540 7 O -0.846326 -0.860953 8 O -0.773032 -0.778207 9 O -0.746394 -0.663239 10 O -0.713357 -0.678528 11 O -0.633005 -0.623532 12 O -0.610608 -0.581183 13 O -0.591272 -0.608801 14 O -0.564102 -0.457043 15 O -0.542228 -0.411859 16 O -0.534582 -0.438528 17 O -0.527146 -0.524055 18 O -0.517156 -0.439415 19 O -0.510289 -0.510894 20 O -0.496218 -0.483938 21 O -0.478664 -0.444141 22 O -0.454124 -0.442671 23 O -0.439610 -0.332770 24 O -0.433484 -0.429621 25 O -0.424430 -0.287696 26 O -0.399863 -0.381532 27 O -0.378274 -0.372093 28 O -0.341875 -0.293121 29 O -0.310618 -0.335633 30 V -0.035466 -0.293177 31 V -0.008137 -0.172465 32 V 0.022672 -0.138790 33 V 0.031840 -0.272279 34 V 0.045127 -0.197295 35 V 0.093211 -0.224249 36 V 0.104187 -0.046699 37 V 0.140923 -0.216701 38 V 0.143111 -0.210924 39 V 0.158658 -0.229718 40 V 0.169283 -0.198197 41 V 0.181687 -0.213876 42 V 0.187312 -0.207650 43 V 0.193704 -0.211953 44 V 0.206814 -0.223416 45 V 0.208165 -0.236793 46 V 0.212827 -0.253336 47 V 0.214349 -0.248324 48 V 0.214703 -0.242261 49 V 0.223193 -0.221073 50 V 0.224976 -0.220837 51 V 0.226758 -0.233532 52 V 0.233130 -0.242228 53 V 0.284566 -0.064576 54 V 0.294004 -0.120917 55 V 0.300046 -0.096024 56 V 0.305195 -0.103162 57 V 0.335975 -0.038824 Total kinetic energy from orbitals=-3.438856171257D+01 Exact polarizability: 132.273 0.510 127.160 18.900 -2.747 59.990 Approx polarizability: 99.483 5.267 124.269 19.022 1.580 50.906 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 --- -333.7057 -1.5452 -0.8298 -0.4581 0.0153 0.7773 Low frequencies --- 1.3968 63.4740 84.1374 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2416987 16.0744528 44.7130041 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 -- -333.7057 63.4740 84.1374 Red. masses -- 7.0651 7.4413 5.2913 Frc consts -- 0.4635 0.0177 0.0221 IR Inten -- 32.7117 1.6156 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.17 -0.22 0.01 0.02 0.07 0.01 0.06 0.03 2 6 0.03 -0.07 -0.04 0.06 -0.01 0.02 -0.01 0.06 0.08 3 6 0.00 0.00 -0.06 0.03 0.02 0.10 0.06 0.05 0.01 4 6 0.22 -0.01 -0.26 0.03 0.04 0.10 0.05 0.08 0.05 5 1 0.05 0.00 0.02 0.21 -0.12 -0.26 -0.18 0.11 0.32 6 1 -0.05 0.00 0.14 -0.04 0.05 0.12 0.09 0.04 -0.05 7 6 0.05 -0.01 0.01 0.16 -0.09 -0.15 -0.06 0.07 0.16 8 6 0.01 0.02 0.02 0.03 0.01 0.15 0.20 -0.02 -0.17 9 1 -0.03 -0.04 0.06 0.07 0.06 0.03 -0.01 0.10 0.09 10 6 -0.01 0.02 0.01 0.12 -0.06 0.00 0.22 -0.04 -0.20 11 6 0.00 0.00 0.02 0.21 -0.11 -0.18 0.06 0.01 0.01 12 1 0.00 0.02 0.02 -0.04 0.05 0.29 0.30 -0.05 -0.31 13 1 0.00 0.01 0.02 0.13 -0.07 0.01 0.34 -0.10 -0.38 14 1 0.00 0.04 0.04 0.30 -0.18 -0.32 0.03 0.01 0.04 15 8 -0.30 0.10 0.15 0.08 0.04 0.14 -0.11 -0.04 -0.13 16 1 0.44 -0.26 -0.40 0.04 0.00 0.04 -0.04 0.06 0.05 17 1 0.15 -0.02 -0.25 0.03 0.06 0.15 0.08 0.09 0.04 18 16 -0.09 0.01 0.13 -0.10 -0.02 -0.04 -0.08 -0.02 0.00 19 8 -0.03 0.05 0.02 -0.42 0.14 -0.16 -0.17 -0.14 0.16 4 5 6 A A A Frequencies -- 115.1483 176.7858 224.0116 Red. masses -- 6.5558 8.9250 4.8687 Frc consts -- 0.0512 0.1643 0.1439 IR Inten -- 2.6442 1.3575 19.2391 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 2 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 5 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 6 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 7 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 8 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.03 -0.06 -0.03 9 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 10 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 11 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 12 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 13 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 14 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 15 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 17 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 18 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 19 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.6919 295.1878 304.7322 Red. masses -- 3.9090 14.1866 9.0926 Frc consts -- 0.1357 0.7283 0.4975 IR Inten -- 0.1970 60.1480 71.1162 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 2 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 4 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 5 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 6 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 7 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 8 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 9 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 10 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 11 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 12 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 13 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 14 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 15 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 16 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 17 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 18 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 19 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.7949 420.3146 434.7242 Red. masses -- 2.7519 2.6376 2.5780 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2925 2.7099 9.3301 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 2 6 -0.05 -0.01 -0.03 0.00 0.13 -0.09 -0.09 0.11 0.12 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 5 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 6 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 7 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 8 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 9 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 10 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 11 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 12 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 13 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 14 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 15 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 16 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 17 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 18 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 19 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0511 490.1061 558.0286 Red. masses -- 2.8210 4.8937 6.7869 Frc consts -- 0.3337 0.6926 1.2452 IR Inten -- 6.1198 0.6698 1.6893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 0.07 0.21 0.00 -0.12 -0.10 -0.07 2 6 -0.11 0.01 0.19 0.15 0.10 0.08 -0.15 -0.04 -0.07 3 6 -0.12 0.03 0.21 -0.16 -0.04 -0.11 -0.14 -0.07 -0.05 4 6 0.06 0.03 -0.07 -0.13 0.12 -0.13 -0.14 -0.03 -0.10 5 1 0.35 -0.14 -0.46 0.10 -0.08 0.02 -0.01 0.31 -0.13 6 1 -0.08 0.11 0.02 0.14 0.40 -0.09 -0.13 -0.12 -0.07 7 6 0.09 -0.05 -0.12 0.17 -0.04 0.10 -0.02 0.34 -0.11 8 6 0.02 -0.01 -0.06 -0.13 -0.16 -0.02 0.11 -0.30 0.15 9 1 0.04 0.01 -0.02 -0.27 0.30 -0.23 -0.14 -0.03 -0.10 10 6 0.00 0.01 -0.03 -0.11 -0.18 -0.05 0.24 0.08 0.14 11 6 -0.07 0.04 0.07 0.16 -0.05 0.14 0.22 0.12 0.12 12 1 0.19 -0.09 -0.37 -0.05 -0.11 0.03 0.13 -0.30 0.09 13 1 0.13 -0.04 -0.23 -0.16 -0.07 -0.18 0.10 0.23 0.00 14 1 -0.09 0.07 0.10 0.16 0.12 0.15 0.17 -0.14 0.13 15 8 0.06 0.01 -0.03 -0.03 -0.01 0.01 0.00 0.00 0.01 16 1 0.07 -0.16 -0.26 -0.12 0.15 -0.09 -0.07 -0.11 -0.10 17 1 0.17 0.00 -0.23 0.02 0.21 0.01 -0.11 -0.03 -0.13 18 16 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 19 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 16 17 18 A A A Frequencies -- 702.9338 711.0954 747.8024 Red. masses -- 1.1933 2.2581 1.1285 Frc consts -- 0.3474 0.6728 0.3718 IR Inten -- 23.6244 0.2169 5.8671 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 2 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 0.03 -0.02 -0.04 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 -0.03 0.01 0.05 4 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 -0.01 0.05 0.03 5 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 -0.06 0.03 0.11 6 1 0.46 -0.23 -0.45 0.09 -0.11 -0.08 0.12 -0.07 -0.12 7 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 0.01 -0.01 -0.01 8 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 9 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 -0.35 -0.04 0.49 10 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 -0.01 11 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 0.01 0.00 -0.01 12 1 0.01 0.00 0.00 0.32 -0.15 -0.53 -0.05 0.02 0.07 13 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 -0.06 0.03 0.09 14 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 -0.06 0.03 0.10 15 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 16 1 -0.36 0.21 0.41 -0.17 0.17 0.29 -0.15 0.09 0.18 17 1 -0.06 0.02 0.11 -0.10 0.02 0.10 0.35 -0.08 -0.59 18 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 812.5997 821.9269 853.9883 Red. masses -- 1.2638 5.8141 2.9229 Frc consts -- 0.4917 2.3142 1.2559 IR Inten -- 41.5119 3.1817 32.6742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 2 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 5 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 6 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 7 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 8 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 9 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 10 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 11 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 12 1 0.13 -0.05 -0.20 0.01 0.23 0.00 0.17 0.18 0.00 13 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 14 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 16 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 17 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 18 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.0775 898.2632 948.7342 Red. masses -- 2.8713 1.9774 1.5132 Frc consts -- 1.3523 0.9400 0.8025 IR Inten -- 59.3593 44.0559 4.0313 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 2 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 5 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 6 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 7 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 8 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 9 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.35 -0.27 0.13 10 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 11 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 12 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 13 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 14 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 15 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 17 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.08 -0.16 18 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 19 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9891 962.0451 985.2725 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9111 2.9390 2.9927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 2 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 3 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 5 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 6 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 7 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 8 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 9 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 10 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 11 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 12 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 13 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 14 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 15 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 17 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4588 1054.8001 1106.1905 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.2147 6.1865 5.2003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 5 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 6 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 7 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 8 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 9 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 12 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 14 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 15 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 17 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 18 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 19 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2156 1185.7442 1194.5093 Red. masses -- 1.3588 13.4965 1.0618 Frc consts -- 1.0907 11.1803 0.8926 IR Inten -- 6.2851 185.3715 2.8618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 -0.01 0.00 -0.01 2 6 -0.05 0.05 -0.06 0.00 0.05 0.00 0.02 -0.03 0.02 3 6 0.02 0.08 0.00 0.01 0.01 0.01 0.01 0.04 0.00 4 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 5 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 0.25 0.09 0.15 6 1 0.02 0.05 -0.02 -0.21 0.15 0.18 -0.01 -0.04 0.00 7 6 0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 -0.01 0.00 8 6 0.01 -0.06 0.02 0.01 -0.01 0.00 -0.02 0.00 -0.01 9 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 -0.03 0.03 -0.02 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 0.28 0.06 0.16 0.05 0.03 0.07 0.24 0.12 0.12 13 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 -0.34 0.41 -0.34 14 1 0.13 0.54 -0.06 0.07 0.31 -0.04 -0.14 -0.62 0.08 15 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 16 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 0.03 0.01 0.01 17 1 0.18 0.03 0.09 -0.01 0.03 0.13 0.02 0.01 0.01 18 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 0.01 0.00 19 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7767 1307.3430 1322.7583 Red. masses -- 1.3230 1.1620 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4711 20.4132 25.6485 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 2 6 -0.06 0.05 -0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 3 6 0.04 0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.01 -0.03 0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 5 1 0.54 0.19 0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 6 1 0.01 0.08 -0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 7 6 0.00 -0.03 0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 8 6 0.01 -0.03 0.01 0.03 0.03 0.01 0.01 0.04 0.00 9 1 -0.09 0.11 -0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 10 6 0.01 -0.03 0.01 0.01 -0.04 0.01 0.01 0.02 0.00 11 6 0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 12 1 -0.57 -0.27 -0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 13 1 -0.05 0.04 -0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 14 1 0.03 0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.10 -0.05 -0.03 0.18 0.08 0.12 0.47 0.22 0.32 17 1 0.07 0.00 0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2630 1382.5805 1446.7222 Red. masses -- 1.8924 1.9372 6.5338 Frc consts -- 2.0601 2.1817 8.0573 IR Inten -- 5.7138 10.9781 22.7754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 2 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 5 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 6 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 7 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 8 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 9 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 10 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 11 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 12 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 13 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 14 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 17 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.2420 1650.1519 1661.8467 Red. masses -- 8.4142 9.6651 9.8384 Frc consts -- 12.3015 15.5062 16.0087 IR Inten -- 116.1904 76.1581 9.7595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 2 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 5 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 6 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 7 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 8 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 9 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 10 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 11 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 12 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 13 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 14 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 17 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 18 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5545 2708.0662 2717.1014 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0525 4.7361 4.7625 IR Inten -- 37.1775 39.7873 50.7772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 2 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 5 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 6 1 -0.01 -0.01 0.02 0.56 0.06 0.56 0.01 0.00 0.01 7 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.44 0.52 0.42 10 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.18 0.03 0.00 0.01 0.00 0.01 -0.06 0.02 13 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 14 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2752 2747.3632 2756.1453 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8407 53.2337 80.6722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 -0.01 0.00 -0.01 5 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 6 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 7 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 8 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 9 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 10 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 11 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 12 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 13 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 14 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 17 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7824 2765.5218 2775.9135 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2286 203.0163 125.4851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 5 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 6 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 7 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 8 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 9 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 10 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 11 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 12 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 13 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 14 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 17 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.782582226.001482619.88509 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03326 Z -0.02943 0.03286 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): 1.65758 0.81075 0.68886 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.6 (Joules/Mol) 82.82974 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.05 165.67 254.36 322.30 (Kelvin) 349.18 424.71 438.44 501.84 604.74 625.47 644.64 705.15 802.88 1011.36 1023.11 1075.92 1169.15 1182.57 1228.70 1286.38 1292.40 1365.02 1379.77 1384.17 1417.59 1492.67 1517.62 1591.56 1679.36 1706.02 1718.63 1831.24 1880.97 1903.15 1955.67 1989.22 2081.51 2266.42 2374.20 2391.02 2497.07 3896.30 3909.30 3948.39 3952.84 3965.47 3973.58 3978.96 3993.92 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.778 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 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 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720915D-44 -44.142116 -101.640978 Total V=0 0.373619D+17 16.572429 38.159428 Vib (Bot) 0.933574D-58 -58.029851 -133.618670 Vib (Bot) 1 0.325199D+01 0.512150 1.179268 Vib (Bot) 2 0.244610D+01 0.388474 0.894494 Vib (Bot) 3 0.177669D+01 0.249611 0.574751 Vib (Bot) 4 0.113737D+01 0.055903 0.128722 Vib (Bot) 5 0.881511D+00 -0.054772 -0.126118 Vib (Bot) 6 0.806946D+00 -0.093156 -0.214499 Vib (Bot) 7 0.645991D+00 -0.189773 -0.436969 Vib (Bot) 8 0.622406D+00 -0.205926 -0.474162 Vib (Bot) 9 0.529376D+00 -0.276236 -0.636056 Vib (Bot) 10 0.417657D+00 -0.379181 -0.873096 Vib (Bot) 11 0.399322D+00 -0.398677 -0.917988 Vib (Bot) 12 0.383345D+00 -0.416410 -0.958819 Vib (Bot) 13 0.338275D+00 -0.470730 -1.083896 Vib (Bot) 14 0.279055D+00 -0.554310 -1.276346 Vib (V=0) 0.483831D+03 2.684694 6.181737 Vib (V=0) 1 0.379021D+01 0.578663 1.332421 Vib (V=0) 2 0.299668D+01 0.476640 1.097504 Vib (V=0) 3 0.234570D+01 0.370273 0.852585 Vib (V=0) 4 0.174243D+01 0.241154 0.555278 Vib (V=0) 5 0.151344D+01 0.179965 0.414385 Vib (V=0) 6 0.144930D+01 0.161157 0.371077 Vib (V=0) 7 0.131689D+01 0.119549 0.275271 Vib (V=0) 8 0.129837D+01 0.113397 0.261107 Vib (V=0) 9 0.122818D+01 0.089260 0.205529 Vib (V=0) 10 0.115149D+01 0.061260 0.141055 Vib (V=0) 11 0.113989D+01 0.056862 0.130931 Vib (V=0) 12 0.113004D+01 0.053095 0.122255 Vib (V=0) 13 0.110368D+01 0.042843 0.098650 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902030D+06 5.955221 13.712403 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006540 0.000014106 0.000003218 2 6 0.000011747 -0.000014522 -0.000009118 3 6 0.000018191 0.000002643 0.000017538 4 6 -0.000013942 -0.000003983 -0.000006884 5 1 -0.000000186 0.000000124 0.000000049 6 1 -0.000001881 0.000001942 -0.000002486 7 6 -0.000004390 0.000002366 -0.000001045 8 6 -0.000005270 0.000002074 -0.000001468 9 1 -0.000001728 0.000002034 0.000000420 10 6 0.000002458 0.000002358 0.000005366 11 6 0.000001477 -0.000005286 -0.000001168 12 1 0.000002407 0.000001019 -0.000003725 13 1 0.000000353 0.000000266 -0.000000202 14 1 -0.000000229 -0.000000347 0.000000439 15 8 0.000004483 0.000014915 -0.000005216 16 1 -0.000000102 -0.000001877 0.000002527 17 1 -0.000002591 -0.000001734 0.000002515 18 16 -0.000005810 -0.000014138 0.000001830 19 8 0.000001554 -0.000001961 -0.000002592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018191 RMS 0.000006362 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018136 RMS 0.000004050 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 --- -0.03914 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 0.06440 0.07426 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19684 0.24028 0.26150 0.26251 0.26430 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31186 0.40347 0.41842 0.44153 0.46897 Eigenvalues --- 0.49350 0.60791 0.64173 0.67702 0.70873 Eigenvalues --- 0.89986 Eigenvectors required to have negative eigenvalues: R3 D17 D1 D2 D19 1 -0.70898 0.30527 -0.29621 -0.25696 0.23899 R12 R19 A29 R7 D20 1 -0.17500 0.14841 -0.13237 0.12587 -0.11689 Angle between quadratic step and forces= 76.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017186 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58598 0.00002 0.00000 0.00000 0.00000 2.58598 R2 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R3 3.97384 0.00000 0.00000 0.00028 0.00028 3.97413 R4 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R5 2.75963 -0.00001 0.00000 0.00000 0.00000 2.75963 R6 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R7 2.59700 0.00002 0.00000 0.00002 0.00002 2.59701 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.04794 0.00000 0.00000 0.00001 0.00001 2.04794 R10 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 4.08144 0.00000 0.00000 0.00009 0.00009 4.08153 R13 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R14 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R15 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R16 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R17 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R19 2.74355 0.00002 0.00000 0.00000 0.00000 2.74355 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.16414 0.00000 0.00000 0.00002 0.00002 2.16416 A2 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A3 2.13294 0.00000 0.00000 -0.00002 -0.00002 2.13293 A4 1.97858 0.00000 0.00000 0.00001 0.00001 1.97860 A5 1.74820 0.00001 0.00000 -0.00002 -0.00002 1.74819 A6 2.11239 0.00000 0.00000 0.00005 0.00005 2.11244 A7 2.10322 0.00000 0.00000 -0.00004 -0.00004 2.10318 A8 2.06088 0.00000 0.00000 -0.00002 -0.00002 2.06087 A9 2.12207 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A11 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A12 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A13 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A14 1.96297 0.00000 0.00000 0.00003 0.00003 1.96300 A15 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A16 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A17 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A18 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A19 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A20 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A21 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A22 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A23 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A24 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A25 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A26 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A27 2.11813 0.00000 0.00000 0.00004 0.00004 2.11817 A28 1.98679 0.00000 0.00000 0.00019 0.00019 1.98698 A29 2.27710 0.00001 0.00000 0.00005 0.00005 2.27715 D1 -0.37594 0.00000 0.00000 0.00004 0.00004 -0.37590 D2 2.89209 0.00000 0.00000 0.00014 0.00014 2.89224 D3 1.03568 -0.00001 0.00000 -0.00006 -0.00006 1.03562 D4 -1.97947 -0.00001 0.00000 0.00004 0.00004 -1.97943 D5 2.90597 -0.00001 0.00000 -0.00009 -0.00009 2.90588 D6 -0.10918 0.00000 0.00000 0.00001 0.00001 -0.10917 D7 -0.69759 0.00000 0.00000 0.00031 0.00031 -0.69728 D8 -2.87543 0.00000 0.00000 0.00034 0.00034 -2.87509 D9 -0.02142 0.00000 0.00000 -0.00012 -0.00012 -0.02154 D10 -3.03829 0.00000 0.00000 -0.00015 -0.00015 -3.03844 D11 2.99671 0.00000 0.00000 -0.00022 -0.00022 2.99649 D12 -0.02016 0.00000 0.00000 -0.00025 -0.00025 -0.02041 D13 -0.09947 0.00000 0.00000 0.00001 0.00001 -0.09946 D14 3.05285 0.00000 0.00000 -0.00001 -0.00001 3.05284 D15 -3.11828 0.00000 0.00000 0.00010 0.00010 -3.11818 D16 0.03404 0.00000 0.00000 0.00009 0.00009 0.03413 D17 0.47125 0.00000 0.00000 -0.00005 -0.00005 0.47120 D18 -3.06061 0.00000 0.00000 0.00009 0.00009 -3.06052 D19 -2.79861 0.00000 0.00000 -0.00001 -0.00001 -2.79862 D20 -0.04728 0.00000 0.00000 0.00012 0.00012 -0.04716 D21 -0.00332 0.00000 0.00000 0.00026 0.00026 -0.00306 D22 3.13967 0.00000 0.00000 0.00032 0.00032 3.14000 D23 -3.02168 0.00000 0.00000 0.00023 0.00023 -3.02145 D24 0.12132 0.00000 0.00000 0.00029 0.00029 0.12161 D25 -0.02344 0.00000 0.00000 0.00009 0.00009 -0.02336 D26 3.12586 0.00000 0.00000 0.00006 0.00006 3.12592 D27 3.12935 0.00000 0.00000 0.00007 0.00007 3.12942 D28 -0.00454 0.00000 0.00000 0.00004 0.00004 -0.00449 D29 0.01482 0.00000 0.00000 -0.00010 -0.00010 0.01472 D30 -3.13223 0.00000 0.00000 -0.00004 -0.00004 -3.13227 D31 -3.12824 0.00000 0.00000 -0.00016 -0.00016 -3.12840 D32 0.00790 0.00000 0.00000 -0.00010 -0.00010 0.00780 D33 -0.00146 0.00000 0.00000 -0.00009 -0.00009 -0.00155 D34 3.13273 0.00000 0.00000 -0.00006 -0.00006 3.13267 D35 -3.13781 0.00000 0.00000 -0.00014 -0.00014 -3.13795 D36 -0.00362 0.00000 0.00000 -0.00011 -0.00011 -0.00373 D37 1.78191 0.00000 0.00000 -0.00036 -0.00036 1.78155 D38 2.34482 0.00000 0.00000 -0.00031 -0.00031 2.34451 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-4.716145D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,15) 2.1029 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0837 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0827 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,15) 2.1598 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,10) 1.354 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0896 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.996 -DE/DX = 0.0 ! ! A2 A(2,1,15) 97.6483 -DE/DX = 0.0 ! ! A3 A(2,1,16) 122.2086 -DE/DX = 0.0 ! ! A4 A(6,1,16) 113.3643 -DE/DX = 0.0 ! ! A5 A(15,1,16) 100.1646 -DE/DX = 0.0 ! ! A6 A(1,2,3) 121.031 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.5057 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.0799 -DE/DX = 0.0 ! ! A9 A(2,3,4) 121.5859 -DE/DX = 0.0 ! ! A10 A(2,3,8) 117.5733 -DE/DX = 0.0 ! ! A11 A(4,3,8) 120.4501 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.7958 -DE/DX = 0.0 ! ! A13 A(3,4,17) 121.3438 -DE/DX = 0.0 ! ! A14 A(9,4,17) 112.4698 -DE/DX = 0.0 ! ! A15 A(2,7,5) 116.9643 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6825 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3502 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6001 -DE/DX = 0.0 ! ! A19 A(3,8,12) 117.039 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3609 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.8154 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.5219 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.662 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.2221 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.8865 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.89 -DE/DX = 0.0 ! ! A27 A(1,15,18) 121.36 -DE/DX = 0.0 ! ! A28 A(6,15,18) 113.8345 -DE/DX = 0.0 ! ! A29 A(15,18,19) 130.4682 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -21.5398 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.7048 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 59.3399 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -113.4154 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 166.4998 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -6.2555 -DE/DX = 0.0 ! ! D7 D(2,1,15,18) -39.969 -DE/DX = 0.0 ! ! D8 D(16,1,15,18) -164.7499 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.2274 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.0814 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 171.6989 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -1.1551 -DE/DX = 0.0 ! ! D13 D(1,2,7,5) -5.6992 -DE/DX = 0.0 ! ! D14 D(1,2,7,11) 174.9156 -DE/DX = 0.0 ! ! D15 D(3,2,7,5) -178.6642 -DE/DX = 0.0 ! ! D16 D(3,2,7,11) 1.9506 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) 27.0005 -DE/DX = 0.0 ! ! D18 D(2,3,4,17) -175.3599 -DE/DX = 0.0 ! ! D19 D(8,3,4,9) -160.3485 -DE/DX = 0.0 ! ! D20 D(8,3,4,17) -2.7089 -DE/DX = 0.0 ! ! D21 D(2,3,8,10) -0.1904 -DE/DX = 0.0 ! ! D22 D(2,3,8,12) 179.89 -DE/DX = 0.0 ! ! D23 D(4,3,8,10) -173.1295 -DE/DX = 0.0 ! ! D24 D(4,3,8,12) 6.951 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -1.3432 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 179.0985 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.2984 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.2599 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 0.8489 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -179.4635 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.2351 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.4526 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) -0.0837 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.492 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.783 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) -0.2074 -DE/DX = 0.0 ! ! D37 D(1,15,18,19) 102.0959 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 10:20:12 2017.