Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12956. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_ 2nd_endo_TS_ex3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 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 -0.21231 -0.2017 0. C 0.62494 1.00088 -0.24661 C 0.11653 2.27284 0.33473 C -1.09663 2.15319 1.16775 C -1.47897 0.94506 1.6973 C -1.02414 -0.27231 1.10683 H 0.00023 -1.08366 -0.6067 H -1.51739 3.08412 1.55174 H -2.22286 0.89295 2.49483 H -1.43912 -1.21604 1.44773 C 0.71124 3.45997 0.14028 C 1.77254 0.90241 -0.9325 H 1.60388 3.59207 -0.45219 H 0.35223 4.38249 0.57047 H 2.43317 1.73787 -1.11612 H 2.134 -0.02328 -1.35721 S -2.34337 1.72972 -0.83882 O -3.69656 1.88954 -0.4239 O -1.61189 0.53973 -1.23757 Add virtual bond connecting atoms O19 and C1 Dist= 3.80D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4859 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3745 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0914 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.01 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4881 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.3406 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4765 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3419 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3734 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0914 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4274 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0858 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0794 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4244 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4526 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.533 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.8731 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 89.5199 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 121.4111 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 95.9405 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 95.2452 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.7493 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 120.5184 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 123.7206 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.5861 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 123.2399 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 121.1708 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.1699 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 116.4969 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 120.4876 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1336 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 120.8841 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 118.5902 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.5227 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 121.5474 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 119.3136 calculate D2E/DX2 analytically ! ! A22 A(3,11,13) 123.6602 calculate D2E/DX2 analytically ! ! A23 A(3,11,14) 123.4314 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 112.9049 calculate D2E/DX2 analytically ! ! A25 A(2,12,15) 123.6008 calculate D2E/DX2 analytically ! ! A26 A(2,12,16) 123.3879 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 113.0111 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.5619 calculate D2E/DX2 analytically ! ! A29 A(1,19,17) 118.9331 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -26.6819 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 152.1204 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 165.5724 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) -15.6253 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 69.9343 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,12) -111.2633 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 25.2271 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -163.8371 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -167.5901 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 3.3458 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,5) -67.7303 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,10) 103.2056 calculate D2E/DX2 analytically ! ! D13 D(2,1,19,17) -67.8728 calculate D2E/DX2 analytically ! ! D14 D(6,1,19,17) 52.7859 calculate D2E/DX2 analytically ! ! D15 D(7,1,19,17) 175.1803 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 4.5629 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) -176.0849 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,4) -174.1967 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,11) 5.1556 calculate D2E/DX2 analytically ! ! D20 D(1,2,12,15) -178.1797 calculate D2E/DX2 analytically ! ! D21 D(1,2,12,16) 1.651 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,15) 0.5234 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,16) -179.6459 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 18.9972 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) -176.4014 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,5) -160.3696 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) 4.2318 calculate D2E/DX2 analytically ! ! D28 D(2,3,11,13) 0.0588 calculate D2E/DX2 analytically ! ! D29 D(2,3,11,14) -179.2097 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,13) 179.376 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,14) 0.1075 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) -22.0419 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) 165.2463 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,6) 173.9659 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,9) 1.2541 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -0.5549 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -171.6977 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) 172.3226 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) 1.1797 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,1) -108.3166 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -0.212314 -0.201699 0.000000 2 6 0 0.624938 1.000879 -0.246612 3 6 0 0.116530 2.272844 0.334733 4 6 0 -1.096628 2.153188 1.167751 5 6 0 -1.478974 0.945062 1.697300 6 6 0 -1.024141 -0.272314 1.106826 7 1 0 0.000235 -1.083657 -0.606704 8 1 0 -1.517390 3.084123 1.551744 9 1 0 -2.222857 0.892949 2.494829 10 1 0 -1.439117 -1.216045 1.447725 11 6 0 0.711244 3.459965 0.140277 12 6 0 1.772538 0.902414 -0.932499 13 1 0 1.603882 3.592067 -0.452186 14 1 0 0.352230 4.382489 0.570469 15 1 0 2.433167 1.737871 -1.116123 16 1 0 2.134000 -0.023278 -1.357207 17 16 0 -2.343372 1.729723 -0.838815 18 8 0 -3.696563 1.889538 -0.423900 19 8 0 -1.611886 0.539727 -1.237573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485935 0.000000 3 C 2.518640 1.488064 0.000000 4 C 2.773292 2.508392 1.476479 0.000000 5 C 2.408384 2.865023 2.482987 1.373382 0.000000 6 C 1.374450 2.484407 2.893974 2.427350 1.427423 7 H 1.091383 2.205722 3.487969 3.850839 3.407667 8 H 3.861057 3.487629 2.192940 1.091390 2.144352 9 H 3.385958 3.954375 3.470282 2.148890 1.091847 10 H 2.151709 3.470714 3.978836 3.398149 2.175835 11 C 3.778944 2.490830 1.341922 2.455966 3.680504 12 C 2.455251 1.340568 2.495259 3.769297 4.182104 13 H 4.230331 2.777561 2.138178 3.462271 4.596839 14 H 4.653915 3.489596 2.135820 2.725017 4.054499 15 H 3.465001 2.137498 2.785316 4.224692 4.883517 16 H 2.716438 2.135319 3.493569 4.642130 4.829211 17 S 2.995899 3.113323 2.779085 2.400000 2.791909 18 O 4.085701 4.415486 3.906677 3.059825 3.210798 19 O 2.010000 2.489588 2.909169 2.941824 2.965711 6 7 8 9 10 6 C 0.000000 7 H 2.154950 0.000000 8 H 3.421537 4.932796 0.000000 9 H 2.172858 4.297513 2.487637 0.000000 10 H 1.085839 2.511959 4.302138 2.481639 0.000000 11 C 4.227965 4.659186 2.664640 4.554386 5.310230 12 C 3.655167 2.681730 4.664220 5.264014 4.524164 13 H 4.926506 4.945498 3.743806 5.532998 5.998954 14 H 4.883571 5.602534 2.478736 4.744589 5.943239 15 H 4.575514 3.760277 4.953464 5.952430 5.503955 16 H 4.013394 2.498122 5.608082 5.887262 4.696541 17 S 3.087724 3.668988 2.869045 3.439171 3.837120 18 O 3.762787 4.747591 3.174744 3.418183 4.271263 19 O 2.549718 2.373248 3.776661 3.798536 3.213006 11 12 13 14 15 11 C 0.000000 12 C 2.969556 0.000000 13 H 1.079475 2.737404 0.000000 14 H 1.079355 4.048100 1.799228 0.000000 15 H 2.740286 1.080804 2.136953 3.764159 0.000000 16 H 4.049651 1.080711 3.764413 5.128491 1.802573 17 S 3.644590 4.199278 4.381623 4.036028 4.784589 18 O 4.713099 5.580695 5.567237 4.857602 6.170556 19 O 3.977838 3.417446 4.502752 4.679058 4.220516 16 17 18 19 16 H 0.000000 17 S 4.836176 0.000000 18 O 6.206883 1.424367 0.000000 19 O 3.789848 1.452642 2.613414 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 0.721075 -1.565770 0.051973 2 6 0 1.558327 -0.363192 -0.194639 3 6 0 1.049919 0.908773 0.386706 4 6 0 -0.163239 0.789117 1.219724 5 6 0 -0.545585 -0.419009 1.749273 6 6 0 -0.090752 -1.636385 1.158799 7 1 0 0.933624 -2.447728 -0.554731 8 1 0 -0.584001 1.720052 1.603717 9 1 0 -1.289468 -0.471122 2.546802 10 1 0 -0.505728 -2.580116 1.499698 11 6 0 1.644633 2.095894 0.192250 12 6 0 2.705927 -0.461657 -0.880526 13 1 0 2.537271 2.227996 -0.400213 14 1 0 1.285619 3.018418 0.622442 15 1 0 3.366556 0.373800 -1.064150 16 1 0 3.067389 -1.387349 -1.305234 17 16 0 -1.409983 0.365652 -0.786842 18 8 0 -2.763174 0.525467 -0.371927 19 8 0 -0.678497 -0.824344 -1.185600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5261072 0.9357026 0.8593451 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.362634162603 -2.958876426371 0.098214671882 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 2.944811296247 -0.686333456976 -0.367814469201 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.984059570535 1.717332106816 0.730768369521 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.308476820253 1.491215187408 2.304944253285 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.031006198380 -0.791812039100 3.305646837229 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.171496543454 -3.092319336366 2.189812688639 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.764293452828 -4.625535533490 -1.048289731844 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.103601651699 3.250427437210 3.030585860230 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.436741349765 -0.890291244627 4.812758230263 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.955687652444 -4.875712417915 2.834018437614 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.107906305441 3.960665609513 0.363299784625 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 C12 Shell 12 SP 6 bf 33 - 36 5.113460994111 -0.872405483252 -1.663953057308 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 H13 Shell 13 S 6 bf 37 - 37 4.794747677663 4.210302100199 -0.756293029243 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 2.429468282203 5.703983365139 1.176244849183 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 H15 Shell 15 S 6 bf 39 - 39 6.361868983368 0.706379360459 -2.010952128733 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.796525066529 -2.621709891571 -2.466534863753 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 S17 Shell 17 SPD 6 bf 41 - 49 -2.664481590691 0.690982465467 -1.486915954274 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 O18 Shell 18 SP 6 bf 50 - 53 -5.221641966318 0.992989215544 -0.702840235848 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 O19 Shell 19 SP 6 bf 54 - 57 -1.282173528522 -1.557784164657 -2.240459367572 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 346.9513980022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.543834878829E-02 A.U. after 20 cycles NFock= 19 Conv=0.76D-08 -V/T= 1.0002 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=1.41D-02 Max=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=3.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.22D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.52D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.89D-07 Max=4.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.23D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.00D-09 Max=4.19D-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 -- -1.17500 -1.10986 -1.07863 -1.01742 -0.99418 Alpha occ. eigenvalues -- -0.90319 -0.84701 -0.77297 -0.74556 -0.71993 Alpha occ. eigenvalues -- -0.63454 -0.61014 -0.60095 -0.58281 -0.54654 Alpha occ. eigenvalues -- -0.54315 -0.52824 -0.52377 -0.51333 -0.49293 Alpha occ. eigenvalues -- -0.47588 -0.45549 -0.44291 -0.43645 -0.42839 Alpha occ. eigenvalues -- -0.40420 -0.37765 -0.34902 -0.31622 Alpha virt. eigenvalues -- -0.03173 -0.01502 0.01509 0.02684 0.04624 Alpha virt. eigenvalues -- 0.08257 0.10034 0.13384 0.13564 0.14955 Alpha virt. eigenvalues -- 0.16370 0.17499 0.18797 0.19488 0.20415 Alpha virt. eigenvalues -- 0.20970 0.21138 0.21309 0.21730 0.22111 Alpha virt. eigenvalues -- 0.22257 0.22723 0.23430 0.27902 0.28888 Alpha virt. eigenvalues -- 0.29390 0.30020 0.33098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17500 -1.10986 -1.07863 -1.01742 -0.99418 1 1 C 1S 0.06998 -0.28667 -0.18449 0.11277 0.37634 2 1PX -0.02366 0.01954 -0.01920 -0.12448 0.04656 3 1PY 0.03190 -0.08531 -0.04216 -0.04495 0.01405 4 1PZ 0.01397 -0.04229 -0.05167 0.11684 -0.00352 5 2 C 1S 0.06100 -0.30613 -0.23497 -0.31599 0.29616 6 1PX -0.03065 0.05724 0.00816 -0.13347 0.06969 7 1PY 0.00399 -0.00425 -0.01123 -0.09638 -0.18657 8 1PZ 0.01220 -0.03262 -0.02863 0.06952 -0.07630 9 3 C 1S 0.07761 -0.29432 -0.24208 -0.29774 -0.32468 10 1PX -0.03013 0.02325 0.00157 -0.13831 0.06212 11 1PY -0.02196 0.06193 0.02788 -0.07053 -0.17742 12 1PZ 0.00247 -0.00028 -0.01133 0.09066 -0.07351 13 4 C 1S 0.11549 -0.25390 -0.21743 0.14461 -0.35243 14 1PX -0.01329 -0.05287 -0.03419 -0.09524 -0.04879 15 1PY -0.03804 0.08113 0.05111 -0.14072 -0.03213 16 1PZ -0.03100 0.02945 0.00757 0.08272 0.01519 17 5 C 1S 0.10568 -0.25045 -0.20748 0.38437 -0.13912 18 1PX 0.00817 -0.06184 -0.04374 0.02458 -0.00274 19 1PY 0.01369 -0.00637 -0.01630 -0.03614 -0.13530 20 1PZ -0.04658 0.07934 0.04917 -0.05412 0.00271 21 6 C 1S 0.08111 -0.25471 -0.18260 0.34933 0.17110 22 1PX -0.00226 -0.03401 -0.02673 -0.02309 0.07861 23 1PY 0.03935 -0.08761 -0.06092 0.08391 -0.04616 24 1PZ -0.01880 0.05277 0.01660 0.00761 -0.10125 25 7 H 1S 0.01647 -0.08939 -0.05741 0.02320 0.17282 26 8 H 1S 0.03760 -0.07165 -0.07536 0.03713 -0.16414 27 9 H 1S 0.03129 -0.06938 -0.06510 0.14739 -0.05824 28 10 H 1S 0.02118 -0.07088 -0.05329 0.12977 0.06805 29 11 C 1S 0.02154 -0.12787 -0.12947 -0.32210 -0.32886 30 1PX -0.01127 0.03300 0.02688 0.01994 0.08149 31 1PY -0.01500 0.07164 0.06222 0.10574 0.07145 32 1PZ 0.00239 -0.00834 -0.01078 0.00722 -0.04219 33 12 C 1S 0.01344 -0.13600 -0.12957 -0.34420 0.30740 34 1PX -0.01195 0.07068 0.05439 0.08655 -0.08961 35 1PY 0.00149 -0.00717 -0.00843 -0.04148 -0.04674 36 1PZ 0.00609 -0.04202 -0.03805 -0.05629 0.04310 37 13 H 1S 0.00561 -0.04500 -0.04720 -0.14365 -0.10081 38 14 H 1S 0.00770 -0.04083 -0.04407 -0.10818 -0.14573 39 15 H 1S 0.00410 -0.04677 -0.04803 -0.15083 0.09042 40 16 H 1S 0.00377 -0.04503 -0.04330 -0.11804 0.14030 41 17 S 1S 0.61833 0.07294 0.08599 -0.03512 -0.01776 42 1PX -0.12789 -0.29254 0.24595 0.00382 -0.04463 43 1PY -0.16950 0.11864 -0.22832 0.00858 -0.01642 44 1PZ 0.04209 0.04627 -0.14937 0.03998 -0.02202 45 1D 0 -0.04769 -0.00979 -0.01040 0.00657 -0.00585 46 1D+1 -0.04594 -0.02277 0.00022 0.00644 -0.00532 47 1D-1 0.02663 -0.00434 0.02367 -0.00586 -0.00362 48 1D+2 0.03557 0.04715 -0.05331 -0.00183 0.00629 49 1D-2 -0.05861 0.00928 -0.03731 0.00585 -0.00310 50 18 O 1S 0.46127 0.43381 -0.36441 -0.02620 0.06527 51 1PX 0.24773 0.14205 -0.09577 -0.00851 0.00687 52 1PY -0.05804 -0.00860 -0.01452 0.00145 -0.00630 53 1PZ -0.07318 -0.05268 0.01580 0.01350 -0.01197 54 19 O 1S 0.40205 -0.29546 0.56141 -0.05505 0.02832 55 1PX -0.13155 -0.01713 -0.10458 0.01536 0.03445 56 1PY 0.17464 -0.06269 0.15829 -0.03055 -0.02933 57 1PZ 0.08585 -0.05996 0.02502 0.02295 0.02056 6 7 8 9 10 O O O O O Eigenvalues -- -0.90319 -0.84701 -0.77297 -0.74556 -0.71993 1 1 C 1S -0.32564 -0.19166 0.26287 0.00672 0.13036 2 1PX 0.10702 -0.09815 0.01668 -0.03026 0.18611 3 1PY 0.08070 -0.09027 -0.17956 -0.07661 0.12029 4 1PZ -0.09694 0.09219 -0.09748 0.10997 -0.14490 5 2 C 1S 0.12344 -0.15682 -0.22837 -0.09470 0.19004 6 1PX 0.18215 0.21453 0.07187 0.04932 -0.08733 7 1PY 0.01512 0.05489 -0.27572 -0.00022 -0.16616 8 1PZ -0.10546 -0.10357 -0.11513 -0.01529 -0.00300 9 3 C 1S -0.13792 -0.14357 -0.22276 -0.00542 -0.20229 10 1PX -0.08120 0.17911 -0.12673 -0.08504 0.14629 11 1PY -0.15022 0.19211 0.24839 0.03900 -0.01116 12 1PZ 0.03812 -0.07041 0.13183 0.02137 -0.11533 13 4 C 1S 0.27643 -0.23587 0.27691 0.03696 -0.13542 14 1PX -0.11163 -0.08989 -0.11283 0.00019 -0.18652 15 1PY -0.10327 -0.06963 0.14563 0.07847 -0.15089 16 1PZ 0.10476 0.09323 0.10500 -0.10884 0.12779 17 5 C 1S 0.28614 0.28204 -0.06693 -0.14276 0.20240 18 1PX -0.03609 -0.06172 -0.02291 0.02121 -0.10618 19 1PY 0.18898 -0.22070 0.22817 -0.03354 0.08866 20 1PZ 0.02843 0.06186 0.00799 -0.07469 0.08806 21 6 C 1S -0.27054 0.30713 -0.10258 0.11341 -0.23498 22 1PX -0.09960 -0.13976 0.09822 0.03024 0.01161 23 1PY 0.11434 0.01430 -0.09892 -0.08422 0.14890 24 1PZ 0.14958 0.15919 -0.15699 -0.04123 0.01482 25 7 H 1S -0.14011 -0.08161 0.24208 -0.00321 0.06929 26 8 H 1S 0.11816 -0.09926 0.24706 0.03494 -0.06847 27 9 H 1S 0.14670 0.18264 -0.02399 -0.10574 0.17267 28 10 H 1S -0.12952 0.18981 -0.04703 0.07969 -0.18548 29 11 C 1S -0.32373 0.31850 0.18352 -0.03989 0.24020 30 1PX 0.02445 0.07449 -0.01545 -0.03488 0.13583 31 1PY 0.02484 0.05289 0.17948 0.00535 0.16863 32 1PZ -0.00924 -0.03615 0.04335 0.00944 -0.06881 33 12 C 1S 0.36525 0.26902 0.17166 0.10941 -0.22639 34 1PX -0.02280 0.08309 0.10559 0.07711 -0.19354 35 1PY -0.00075 0.04188 -0.12218 -0.00965 -0.04266 36 1PZ 0.01306 -0.03624 -0.09288 -0.04152 0.09490 37 13 H 1S -0.12779 0.20348 0.08487 -0.03425 0.20678 38 14 H 1S -0.14373 0.15098 0.18939 -0.00781 0.16011 39 15 H 1S 0.15350 0.18202 0.07945 0.07773 -0.19769 40 16 H 1S 0.16079 0.12773 0.18405 0.08178 -0.14975 41 17 S 1S 0.02770 -0.02526 -0.05345 0.48525 0.17857 42 1PX 0.02747 -0.03327 -0.00379 0.06468 0.00550 43 1PY 0.00394 -0.04227 0.01251 0.04740 0.00952 44 1PZ 0.01990 -0.04185 0.03792 0.00719 -0.00185 45 1D 0 0.00680 -0.00164 0.00293 0.00795 0.00263 46 1D+1 0.00243 -0.00533 0.00220 0.00830 -0.00121 47 1D-1 0.00373 0.00393 -0.00151 -0.00038 -0.00420 48 1D+2 -0.00538 -0.00833 -0.00036 -0.01027 0.00192 49 1D-2 0.00089 -0.00305 0.00288 0.00527 -0.00073 50 18 O 1S -0.06044 0.00004 0.03953 -0.47125 -0.18211 51 1PX 0.00374 -0.00999 -0.01490 0.23752 0.10729 52 1PY 0.00190 -0.01136 0.00818 -0.01619 -0.01383 53 1PZ 0.01050 -0.00953 0.02085 -0.06244 -0.02976 54 19 O 1S -0.02977 0.03771 0.10048 -0.47447 -0.16871 55 1PX -0.03084 -0.06634 0.05242 -0.15110 -0.00957 56 1PY 0.03922 0.00358 -0.08090 0.23910 0.08931 57 1PZ -0.02727 -0.03115 0.01105 0.07326 0.03457 11 12 13 14 15 O O O O O Eigenvalues -- -0.63454 -0.61014 -0.60095 -0.58281 -0.54654 1 1 C 1S -0.02072 0.08663 -0.14410 -0.08959 -0.03815 2 1PX -0.12576 -0.19200 -0.02590 -0.14086 -0.03578 3 1PY 0.19792 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0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.46139 52 1PY 0.00000 1.65908 53 1PZ 0.00000 0.00000 1.62070 54 19 O 1S 0.00000 0.00000 0.00000 1.88507 55 1PX 0.00000 0.00000 0.00000 0.00000 1.56066 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.58078 57 1PZ 0.00000 1.58828 Gross orbital populations: 1 1 1 C 1S 1.12461 2 1PX 0.87923 3 1PY 1.00242 4 1PZ 0.91757 5 2 C 1S 1.09821 6 1PX 0.96331 7 1PY 0.96460 8 1PZ 0.96765 9 3 C 1S 1.08648 10 1PX 0.93603 11 1PY 0.94665 12 1PZ 0.94063 13 4 C 1S 1.11968 14 1PX 1.05238 15 1PY 1.06717 16 1PZ 1.07676 17 5 C 1S 1.11109 18 1PX 0.98150 19 1PY 0.95808 20 1PZ 0.97082 21 6 C 1S 1.10442 22 1PX 1.10707 23 1PY 1.06131 24 1PZ 1.05185 25 7 H 1S 0.85324 26 8 H 1S 0.83152 27 9 H 1S 0.85294 28 10 H 1S 0.83131 29 11 C 1S 1.12138 30 1PX 1.11050 31 1PY 1.06293 32 1PZ 1.10101 33 12 C 1S 1.12357 34 1PX 1.03917 35 1PY 1.14826 36 1PZ 1.02365 37 13 H 1S 0.83830 38 14 H 1S 0.83943 39 15 H 1S 0.84069 40 16 H 1S 0.84160 41 17 S 1S 1.88339 42 1PX 0.79184 43 1PY 0.86504 44 1PZ 0.80010 45 1D 0 0.06088 46 1D+1 0.09478 47 1D-1 0.04319 48 1D+2 0.10835 49 1D-2 0.17310 50 18 O 1S 1.87437 51 1PX 1.46139 52 1PY 1.65908 53 1PZ 1.62070 54 19 O 1S 1.88507 55 1PX 1.56066 56 1PY 1.58078 57 1PZ 1.58828 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.923839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993764 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909796 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.315983 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.021492 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.324651 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853237 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831523 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852936 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.831311 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.395810 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.334656 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838295 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839428 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840685 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841604 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.820662 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.615539 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.614790 Mulliken charges: 1 1 C 0.076161 2 C 0.006236 3 C 0.090204 4 C -0.315983 5 C -0.021492 6 C -0.324651 7 H 0.146763 8 H 0.168477 9 H 0.147064 10 H 0.168689 11 C -0.395810 12 C -0.334656 13 H 0.161705 14 H 0.160572 15 H 0.159315 16 H 0.158396 17 S 1.179338 18 O -0.615539 19 O -0.614790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.222924 2 C 0.006236 3 C 0.090204 4 C -0.147506 5 C 0.125572 6 C -0.155962 11 C -0.073532 12 C -0.016945 17 S 1.179338 18 O -0.615539 19 O -0.614790 APT charges: 1 1 C 0.076161 2 C 0.006236 3 C 0.090204 4 C -0.315983 5 C -0.021492 6 C -0.324651 7 H 0.146763 8 H 0.168477 9 H 0.147064 10 H 0.168689 11 C -0.395810 12 C -0.334656 13 H 0.161705 14 H 0.160572 15 H 0.159315 16 H 0.158396 17 S 1.179338 18 O -0.615539 19 O -0.614790 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.222924 2 C 0.006236 3 C 0.090204 4 C -0.147506 5 C 0.125572 6 C -0.155962 11 C -0.073532 12 C -0.016945 17 S 1.179338 18 O -0.615539 19 O -0.614790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1470 Y= 0.4228 Z= 0.0279 Tot= 2.1884 N-N= 3.469513980022D+02 E-N=-6.221414048792D+02 KE=-3.449780309414D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174999 -0.920683 2 O -1.109859 -1.022322 3 O -1.078626 -0.941881 4 O -1.017420 -1.024046 5 O -0.994183 -1.004905 6 O -0.903190 -0.911373 7 O -0.847014 -0.861116 8 O -0.772969 -0.775443 9 O -0.745564 -0.632673 10 O -0.719925 -0.715619 11 O -0.634544 -0.628307 12 O -0.610137 -0.580469 13 O -0.600951 -0.609855 14 O -0.582809 -0.484880 15 O -0.546536 -0.391629 16 O -0.543155 -0.451764 17 O -0.528243 -0.523009 18 O -0.523767 -0.445861 19 O -0.513328 -0.526656 20 O -0.492929 -0.480625 21 O -0.475878 -0.394149 22 O -0.455487 -0.441004 23 O -0.442914 -0.363572 24 O -0.436449 -0.381440 25 O -0.428394 -0.358599 26 O -0.404203 -0.395857 27 O -0.377645 -0.364976 28 O -0.349016 -0.269516 29 O -0.316220 -0.346673 30 V -0.031729 -0.303199 31 V -0.015016 -0.149864 32 V 0.015094 -0.144042 33 V 0.026838 -0.276311 34 V 0.046237 -0.213830 35 V 0.082566 -0.215873 36 V 0.100343 -0.062540 37 V 0.133835 -0.220726 38 V 0.135639 -0.222779 39 V 0.149550 -0.240198 40 V 0.163703 -0.189125 41 V 0.174988 -0.210910 42 V 0.187970 -0.234439 43 V 0.194880 -0.213883 44 V 0.204147 -0.189458 45 V 0.209702 -0.236041 46 V 0.211375 -0.246117 47 V 0.213087 -0.230223 48 V 0.217303 -0.232390 49 V 0.221108 -0.236704 50 V 0.222570 -0.239247 51 V 0.227228 -0.244929 52 V 0.234299 -0.246915 53 V 0.279021 -0.066778 54 V 0.288878 -0.126347 55 V 0.293901 -0.102706 56 V 0.300197 -0.108629 57 V 0.330977 -0.044008 Total kinetic energy from orbitals=-3.449780309414D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.514 -13.239 97.334 -27.274 3.646 63.491 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 0.006329554 -0.003356786 0.005547446 2 6 -0.000026008 0.000061857 0.000042879 3 6 -0.000007046 -0.000090334 -0.000041493 4 6 0.001787033 0.000580264 0.002859380 5 6 -0.000028943 0.000004996 0.000019754 6 6 -0.000085639 0.000035720 -0.000010866 7 1 0.000012871 -0.000005028 0.000012519 8 1 -0.000006188 0.000010090 0.000000181 9 1 0.000012590 -0.000002316 -0.000007526 10 1 0.000048492 -0.000017408 0.000016497 11 6 0.000000071 0.000072673 -0.000016999 12 6 0.000049903 -0.000013434 -0.000015467 13 1 0.000009434 -0.000016103 0.000015170 14 1 -0.000005269 -0.000014142 -0.000002988 15 1 -0.000007480 0.000003555 0.000018211 16 1 -0.000023921 -0.000003482 -0.000014640 17 16 -0.001768108 -0.000523957 -0.002837837 18 8 -0.000014889 0.000005073 0.000026869 19 8 -0.006276456 0.003268762 -0.005611092 ------------------------------------------------------------------- Cartesian Forces: Max 0.006329554 RMS 0.001810642 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011811704 RMS 0.001857308 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02602 0.00190 0.00787 0.01060 0.01164 Eigenvalues --- 0.01706 0.01832 0.01939 0.01976 0.02080 Eigenvalues --- 0.02377 0.02863 0.03925 0.04410 0.04516 Eigenvalues --- 0.04706 0.06815 0.07828 0.08527 0.08553 Eigenvalues --- 0.08667 0.10179 0.10499 0.10685 0.10799 Eigenvalues --- 0.10957 0.13834 0.14091 0.14848 0.15591 Eigenvalues --- 0.17897 0.19186 0.25993 0.26312 0.26849 Eigenvalues --- 0.26933 0.27242 0.27928 0.27944 0.28094 Eigenvalues --- 0.29904 0.36946 0.37838 0.39045 0.45806 Eigenvalues --- 0.49692 0.56981 0.60282 0.72454 0.75605 Eigenvalues --- 0.77084 Eigenvectors required to have negative eigenvalues: R4 D32 D24 D7 D1 1 -0.76886 -0.21522 0.21121 0.19429 -0.18261 D33 D26 D8 R19 D2 1 -0.17669 0.17192 0.15585 0.14636 -0.14586 RFO step: Lambda0=3.477411661D-03 Lambda=-9.62972042D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05005792 RMS(Int)= 0.00146925 Iteration 2 RMS(Cart)= 0.00195175 RMS(Int)= 0.00062049 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00062048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80801 0.00038 0.00000 0.00746 0.00730 2.81531 R2 2.59733 0.00052 0.00000 0.03057 0.03051 2.62785 R3 2.06241 0.00000 0.00000 0.00022 0.00022 2.06263 R4 3.79835 0.01181 0.00000 -0.19254 -0.19254 3.60581 R5 2.81203 0.00048 0.00000 -0.00016 -0.00021 2.81182 R6 2.53331 0.00002 0.00000 -0.00180 -0.00180 2.53151 R7 2.79014 0.00020 0.00000 0.00234 0.00245 2.79259 R8 2.53586 0.00004 0.00000 -0.00123 -0.00123 2.53463 R9 2.59532 0.00006 0.00000 0.02986 0.02997 2.62529 R10 2.06243 0.00001 0.00000 0.00025 0.00025 2.06268 R11 2.69744 0.00054 0.00000 -0.03364 -0.03359 2.66385 R12 2.06329 -0.00001 0.00000 0.00060 0.00060 2.06389 R13 2.05194 0.00000 0.00000 -0.00120 -0.00120 2.05074 R14 2.03991 0.00000 0.00000 -0.00049 -0.00049 2.03943 R15 2.03968 -0.00001 0.00000 -0.00023 -0.00023 2.03946 R16 2.04242 0.00000 0.00000 0.00085 0.00085 2.04327 R17 2.04225 0.00000 0.00000 0.00022 0.00022 2.04247 R18 2.69166 0.00002 0.00000 0.01128 0.01128 2.70294 R19 2.74510 -0.00030 0.00000 0.03972 0.03972 2.78481 A1 2.10370 -0.00127 0.00000 -0.02173 -0.02422 2.07948 A2 2.03982 0.00048 0.00000 0.00763 0.00710 2.04692 A3 1.56242 0.00208 0.00000 0.03260 0.03320 1.59562 A4 2.11902 0.00054 0.00000 -0.00266 -0.00317 2.11585 A5 1.67448 0.00229 0.00000 0.03934 0.03987 1.71435 A6 1.66234 -0.00329 0.00000 0.00459 0.00435 1.66669 A7 2.02021 0.00064 0.00000 -0.00965 -0.01108 2.00913 A8 2.10344 -0.00031 0.00000 0.00258 0.00329 2.10673 A9 2.15933 -0.00034 0.00000 0.00715 0.00785 2.16719 A10 2.01736 0.00021 0.00000 -0.00884 -0.01004 2.00732 A11 2.15094 -0.00009 0.00000 0.00214 0.00273 2.15367 A12 2.11483 -0.00013 0.00000 0.00676 0.00735 2.12218 A13 2.11481 -0.00043 0.00000 -0.01817 -0.02109 2.09372 A14 2.03326 0.00023 0.00000 0.00096 -0.00071 2.03255 A15 2.10291 0.00028 0.00000 -0.00990 -0.01126 2.09164 A16 2.09673 0.00020 0.00000 -0.00643 -0.00775 2.08897 A17 2.10983 -0.00003 0.00000 -0.00989 -0.00929 2.10054 A18 2.06979 -0.00010 0.00000 0.01442 0.01499 2.08478 A19 2.06861 0.00073 0.00000 -0.01062 -0.01210 2.05651 A20 2.12140 -0.00050 0.00000 -0.00839 -0.00769 2.11371 A21 2.08241 -0.00010 0.00000 0.01735 0.01804 2.10045 A22 2.15828 -0.00001 0.00000 0.00026 0.00026 2.15853 A23 2.15428 0.00000 0.00000 -0.00045 -0.00045 2.15383 A24 1.97056 0.00002 0.00000 0.00019 0.00019 1.97075 A25 2.15724 -0.00001 0.00000 -0.00188 -0.00188 2.15536 A26 2.15353 -0.00001 0.00000 0.00139 0.00139 2.15492 A27 1.97242 0.00002 0.00000 0.00049 0.00049 1.97291 A28 2.27874 0.00002 0.00000 -0.03942 -0.03942 2.23931 A29 2.07577 0.00914 0.00000 0.01515 0.01515 2.09092 D1 -0.46569 -0.00014 0.00000 -0.10110 -0.10062 -0.56631 D2 2.65500 -0.00076 0.00000 -0.09713 -0.09683 2.55817 D3 2.88978 0.00108 0.00000 -0.01530 -0.01500 2.87479 D4 -0.27271 0.00046 0.00000 -0.01133 -0.01121 -0.28393 D5 1.22058 0.00368 0.00000 -0.03733 -0.03745 1.18313 D6 -1.94191 0.00307 0.00000 -0.03337 -0.03367 -1.97558 D7 0.44030 0.00007 0.00000 0.10425 0.10376 0.54405 D8 -2.85950 0.00102 0.00000 0.09362 0.09317 -2.76633 D9 -2.92500 -0.00122 0.00000 0.01563 0.01577 -2.90922 D10 0.05839 -0.00027 0.00000 0.00500 0.00519 0.06358 D11 -1.18212 -0.00356 0.00000 0.04562 0.04584 -1.13628 D12 1.80128 -0.00261 0.00000 0.03499 0.03525 1.83653 D13 -1.18460 0.00026 0.00000 -0.02146 -0.02138 -1.20599 D14 0.92129 -0.00065 0.00000 -0.03752 -0.03769 0.88360 D15 3.05747 -0.00030 0.00000 -0.03253 -0.03243 3.02504 D16 0.07964 0.00065 0.00000 -0.00210 -0.00224 0.07740 D17 -3.07326 0.00004 0.00000 0.00422 0.00393 -3.06933 D18 -3.04031 0.00129 0.00000 -0.00613 -0.00610 -3.04640 D19 0.08998 0.00068 0.00000 0.00018 0.00007 0.09005 D20 -3.10982 0.00034 0.00000 -0.00062 -0.00053 -3.11035 D21 0.02882 0.00035 0.00000 -0.00170 -0.00161 0.02721 D22 0.00913 -0.00032 0.00000 0.00347 0.00338 0.01251 D23 -3.13541 -0.00031 0.00000 0.00239 0.00230 -3.13312 D24 0.33156 -0.00076 0.00000 0.10450 0.10403 0.43559 D25 -3.07878 -0.00038 0.00000 -0.00758 -0.00786 -3.08665 D26 -2.79898 -0.00016 0.00000 0.09836 0.09801 -2.70097 D27 0.07386 0.00022 0.00000 -0.01372 -0.01388 0.05998 D28 0.00103 0.00030 0.00000 -0.00172 -0.00166 -0.00064 D29 -3.12780 0.00032 0.00000 -0.00061 -0.00056 -3.12836 D30 3.13070 -0.00034 0.00000 0.00484 0.00479 3.13549 D31 0.00188 -0.00032 0.00000 0.00595 0.00590 0.00777 D32 -0.38470 0.00069 0.00000 -0.10922 -0.10889 -0.49360 D33 2.88409 -0.00003 0.00000 -0.09270 -0.09240 2.79169 D34 3.03628 0.00031 0.00000 0.00571 0.00526 3.04154 D35 0.02189 -0.00041 0.00000 0.02223 0.02175 0.04364 D36 -0.00968 -0.00048 0.00000 0.00114 0.00114 -0.00854 D37 -2.99669 -0.00137 0.00000 0.01384 0.01400 -2.98269 D38 3.00760 0.00023 0.00000 -0.01672 -0.01693 2.99067 D39 0.02059 -0.00066 0.00000 -0.00402 -0.00407 0.01652 D40 -1.89048 0.00004 0.00000 0.04637 0.04637 -1.84411 Item Value Threshold Converged? Maximum Force 0.011812 0.000450 NO RMS Force 0.001857 0.000300 NO Maximum Displacement 0.155774 0.001800 NO RMS Displacement 0.050466 0.001200 NO Predicted change in Energy= 1.450655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258119 -0.176729 -0.056822 2 6 0 0.620073 1.008350 -0.266263 3 6 0 0.109873 2.282074 0.309343 4 6 0 -1.139240 2.159108 1.089356 5 6 0 -1.471881 0.946448 1.679952 6 6 0 -1.020616 -0.258074 1.103240 7 1 0 -0.061004 -1.059646 -0.667534 8 1 0 -1.563358 3.086849 1.477736 9 1 0 -2.186994 0.912048 2.504727 10 1 0 -1.391630 -1.211730 1.464573 11 6 0 0.725126 3.463154 0.149593 12 6 0 1.786943 0.889243 -0.913408 13 1 0 1.640395 3.590531 -0.407872 14 1 0 0.361578 4.385101 0.576901 15 1 0 2.471326 1.712311 -1.066012 16 1 0 2.143147 -0.040571 -1.333830 17 16 0 -2.355512 1.738668 -0.791485 18 8 0 -3.711358 1.809534 -0.341468 19 8 0 -1.593231 0.549187 -1.210691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489798 0.000000 3 C 2.513007 1.487952 0.000000 4 C 2.747040 2.501425 1.477776 0.000000 5 C 2.398150 2.857946 2.482823 1.389243 0.000000 6 C 1.390597 2.484196 2.891476 2.420131 1.409649 7 H 1.091498 2.213931 3.485768 3.822255 3.394949 8 H 3.835291 3.482681 2.193743 1.091522 2.151878 9 H 3.386373 3.945539 3.460098 2.157828 1.092164 10 H 2.161184 3.459985 3.974385 3.401035 2.170383 11 C 3.775993 2.491994 1.341270 2.461615 3.674594 12 C 2.460146 1.339615 2.499533 3.766453 4.165180 13 H 4.233183 2.780067 2.137512 3.466559 4.586550 14 H 4.647141 3.490014 2.134869 2.733150 4.050016 15 H 3.469410 2.135954 2.791539 4.228643 4.865772 16 H 2.723117 2.135343 3.496985 4.635135 4.808899 17 S 2.933859 3.108589 2.754130 2.278959 2.741608 18 O 3.993885 4.405547 3.904952 2.963992 3.137883 19 O 1.908112 2.449794 2.866002 2.843971 2.920336 6 7 8 9 10 6 C 0.000000 7 H 2.167721 0.000000 8 H 3.409301 4.904353 0.000000 9 H 2.166515 4.297749 2.484631 0.000000 10 H 1.085206 2.517851 4.302028 2.494986 0.000000 11 C 4.219549 4.662769 2.672588 4.531582 5.297581 12 C 3.642196 2.696948 4.666001 5.241788 4.491348 13 H 4.916930 4.958460 3.751433 5.505126 5.980045 14 H 4.873045 5.601113 2.490450 4.719516 5.931797 15 H 4.558698 3.775609 4.963737 5.923726 5.465922 16 H 3.999501 2.518083 5.605697 5.864479 4.658038 17 S 3.059234 3.620868 2.755806 3.402457 3.837149 18 O 3.688127 4.654416 3.091107 3.351118 4.215561 19 O 2.516712 2.287156 3.697062 3.780020 3.209129 11 12 13 14 15 11 C 0.000000 12 C 2.980343 0.000000 13 H 1.079218 2.752090 0.000000 14 H 1.079234 4.058782 1.799026 0.000000 15 H 2.755424 1.081253 2.156688 3.780742 0.000000 16 H 4.060470 1.080828 3.780881 5.139208 1.803337 17 S 3.653739 4.230404 4.420840 4.032203 4.834710 18 O 4.760040 5.604049 5.640711 4.905685 6.225752 19 O 3.964386 3.410219 4.511168 4.661652 4.230179 16 17 18 19 16 H 0.000000 17 S 4.868034 0.000000 18 O 6.219557 1.430334 0.000000 19 O 3.784640 1.473659 2.613519 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 0.659675 -1.548006 0.050179 2 6 0 1.557963 -0.381480 -0.177407 3 6 0 1.053340 0.916086 0.347643 4 6 0 -0.213097 0.833682 1.104723 5 6 0 -0.574210 -0.355537 1.725491 6 6 0 -0.127543 -1.583215 1.195957 7 1 0 0.857325 -2.452046 -0.528624 8 1 0 -0.632503 1.778502 1.455200 9 1 0 -1.306529 -0.354917 2.535757 10 1 0 -0.518794 -2.520247 1.578796 11 6 0 1.687692 2.083561 0.164324 12 6 0 2.736171 -0.535797 -0.795938 13 1 0 2.615871 2.181636 -0.377502 14 1 0 1.327959 3.023025 0.555151 15 1 0 3.434635 0.273202 -0.959577 16 1 0 3.088314 -1.482813 -1.179794 17 16 0 -1.396026 0.370398 -0.787287 18 8 0 -2.759753 0.472779 -0.368214 19 8 0 -0.641473 -0.841338 -1.153368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5721976 0.9450783 0.8595542 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 348.1986368866 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_TS_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.014614 0.005998 0.004622 Ang= 1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.630192635924E-02 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0002 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 -0.000346462 0.001474107 -0.004874616 2 6 0.001053304 0.000243399 -0.000164946 3 6 0.000875584 0.000235464 0.000007043 4 6 -0.001010382 0.003137779 -0.003065547 5 6 -0.000513669 -0.005279036 0.001026988 6 6 -0.003384429 0.001425309 0.003662003 7 1 0.000276017 -0.000327245 0.000020805 8 1 0.000203536 0.000300609 0.000554587 9 1 0.000282828 -0.000024470 0.000190698 10 1 0.000241272 -0.000028366 0.000292568 11 6 -0.000060583 -0.000188212 -0.000011777 12 6 -0.000102423 0.000091645 0.000104766 13 1 -0.000015010 0.000006079 -0.000058261 14 1 -0.000006349 0.000007170 0.000012020 15 1 -0.000024786 0.000007069 -0.000046289 16 1 0.000001170 0.000000895 0.000019102 17 16 -0.000695474 0.003605225 0.001781310 18 8 -0.000542959 0.000063112 0.000412797 19 8 0.003768815 -0.004750532 0.000136750 ------------------------------------------------------------------- Cartesian Forces: Max 0.005279036 RMS 0.001671718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004225695 RMS 0.001045811 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04775 0.00195 0.00820 0.01073 0.01269 Eigenvalues --- 0.01712 0.01831 0.01939 0.01980 0.02074 Eigenvalues --- 0.02373 0.02860 0.04093 0.04410 0.04527 Eigenvalues --- 0.04716 0.06828 0.07802 0.08526 0.08556 Eigenvalues --- 0.08670 0.10159 0.10476 0.10683 0.10798 Eigenvalues --- 0.10926 0.13805 0.14083 0.14847 0.15578 Eigenvalues --- 0.17892 0.19169 0.25992 0.26306 0.26849 Eigenvalues --- 0.26932 0.27238 0.27916 0.27944 0.28093 Eigenvalues --- 0.29602 0.36920 0.37806 0.39042 0.45802 Eigenvalues --- 0.49690 0.56938 0.60230 0.72395 0.75605 Eigenvalues --- 0.77078 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D33 1 -0.76761 -0.20667 0.19987 0.17766 -0.17538 D7 D1 D26 D8 R11 1 0.17415 -0.16507 0.16174 0.14902 -0.13705 RFO step: Lambda0=6.365517395D-04 Lambda=-2.81840260D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01659454 RMS(Int)= 0.00014594 Iteration 2 RMS(Cart)= 0.00020599 RMS(Int)= 0.00005841 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81531 0.00065 0.00000 -0.00263 -0.00265 2.81266 R2 2.62785 0.00396 0.00000 -0.00520 -0.00520 2.62264 R3 2.06263 0.00030 0.00000 0.00015 0.00015 2.06278 R4 3.60581 -0.00359 0.00000 0.08154 0.08154 3.68735 R5 2.81182 0.00021 0.00000 0.00012 0.00011 2.81194 R6 2.53151 -0.00016 0.00000 0.00050 0.00050 2.53201 R7 2.79259 0.00103 0.00000 0.00004 0.00005 2.79264 R8 2.53463 -0.00018 0.00000 0.00030 0.00030 2.53494 R9 2.62529 0.00406 0.00000 -0.00386 -0.00384 2.62145 R10 2.06268 0.00037 0.00000 0.00033 0.00033 2.06300 R11 2.66385 -0.00220 0.00000 0.00607 0.00607 2.66992 R12 2.06389 -0.00004 0.00000 -0.00044 -0.00044 2.06345 R13 2.05074 0.00004 0.00000 0.00049 0.00049 2.05123 R14 2.03943 0.00002 0.00000 0.00019 0.00019 2.03961 R15 2.03946 0.00001 0.00000 0.00011 0.00011 2.03957 R16 2.04327 0.00000 0.00000 -0.00020 -0.00020 2.04307 R17 2.04247 -0.00001 0.00000 0.00000 0.00000 2.04247 R18 2.70294 0.00065 0.00000 -0.00181 -0.00181 2.70113 R19 2.78481 0.00423 0.00000 -0.00599 -0.00599 2.77882 A1 2.07948 0.00040 0.00000 0.00916 0.00890 2.08838 A2 2.04692 -0.00006 0.00000 -0.00146 -0.00150 2.04542 A3 1.59562 -0.00055 0.00000 -0.00885 -0.00876 1.58685 A4 2.11585 -0.00029 0.00000 -0.00008 -0.00014 2.11571 A5 1.71435 -0.00074 0.00000 -0.01631 -0.01625 1.69810 A6 1.66669 0.00113 0.00000 0.00033 0.00030 1.66699 A7 2.00913 -0.00033 0.00000 0.00390 0.00373 2.01286 A8 2.10673 0.00026 0.00000 -0.00115 -0.00106 2.10567 A9 2.16719 0.00007 0.00000 -0.00278 -0.00270 2.16449 A10 2.00732 0.00029 0.00000 0.00437 0.00422 2.01154 A11 2.15367 -0.00021 0.00000 -0.00153 -0.00146 2.15222 A12 2.12218 -0.00008 0.00000 -0.00284 -0.00277 2.11941 A13 2.09372 -0.00012 0.00000 0.00574 0.00553 2.09925 A14 2.03255 -0.00001 0.00000 0.00065 0.00062 2.03317 A15 2.09164 -0.00005 0.00000 0.00171 0.00168 2.09333 A16 2.08897 -0.00022 0.00000 0.00282 0.00267 2.09164 A17 2.10054 0.00013 0.00000 0.00109 0.00115 2.10169 A18 2.08478 0.00009 0.00000 -0.00268 -0.00263 2.08215 A19 2.05651 -0.00015 0.00000 0.00505 0.00485 2.06137 A20 2.11371 0.00024 0.00000 0.00110 0.00115 2.11486 A21 2.10045 -0.00009 0.00000 -0.00410 -0.00405 2.09640 A22 2.15853 0.00000 0.00000 -0.00003 -0.00003 2.15851 A23 2.15383 0.00000 0.00000 0.00009 0.00009 2.15392 A24 1.97075 0.00001 0.00000 -0.00006 -0.00006 1.97069 A25 2.15536 0.00001 0.00000 0.00053 0.00053 2.15589 A26 2.15492 -0.00001 0.00000 -0.00049 -0.00049 2.15443 A27 1.97291 0.00000 0.00000 -0.00004 -0.00004 1.97287 A28 2.23931 0.00016 0.00000 0.00723 0.00723 2.24654 A29 2.09092 -0.00413 0.00000 -0.01252 -0.01252 2.07840 D1 -0.56631 -0.00002 0.00000 0.03484 0.03490 -0.53140 D2 2.55817 0.00015 0.00000 0.03339 0.03343 2.59160 D3 2.87479 -0.00015 0.00000 0.00778 0.00779 2.88258 D4 -0.28393 0.00003 0.00000 0.00632 0.00633 -0.27760 D5 1.18313 -0.00114 0.00000 0.01216 0.01215 1.19528 D6 -1.97558 -0.00096 0.00000 0.01070 0.01068 -1.96490 D7 0.54405 0.00001 0.00000 -0.03703 -0.03710 0.50695 D8 -2.76633 0.00001 0.00000 -0.02375 -0.02380 -2.79013 D9 -2.90922 0.00019 0.00000 -0.00902 -0.00903 -2.91825 D10 0.06358 0.00019 0.00000 0.00426 0.00427 0.06786 D11 -1.13628 0.00099 0.00000 -0.01923 -0.01920 -1.15548 D12 1.83653 0.00099 0.00000 -0.00595 -0.00590 1.83063 D13 -1.20599 0.00031 0.00000 0.01305 0.01305 -1.19294 D14 0.88360 0.00054 0.00000 0.01896 0.01894 0.90254 D15 3.02504 0.00035 0.00000 0.01557 0.01559 3.04063 D16 0.07740 -0.00021 0.00000 -0.00176 -0.00176 0.07564 D17 -3.06933 -0.00002 0.00000 -0.00256 -0.00258 -3.07190 D18 -3.04640 -0.00040 0.00000 -0.00027 -0.00026 -3.04666 D19 0.09005 -0.00020 0.00000 -0.00107 -0.00107 0.08898 D20 -3.11035 -0.00014 0.00000 -0.00023 -0.00022 -3.11057 D21 0.02721 -0.00011 0.00000 0.00082 0.00082 0.02803 D22 0.01251 0.00005 0.00000 -0.00175 -0.00175 0.01076 D23 -3.13312 0.00008 0.00000 -0.00070 -0.00071 -3.13383 D24 0.43559 0.00036 0.00000 -0.02976 -0.02979 0.40580 D25 -3.08665 -0.00017 0.00000 -0.00683 -0.00685 -3.09349 D26 -2.70097 0.00017 0.00000 -0.02898 -0.02900 -2.72997 D27 0.05998 -0.00036 0.00000 -0.00605 -0.00605 0.05393 D28 -0.00064 -0.00006 0.00000 0.00057 0.00058 -0.00006 D29 -3.12836 -0.00010 0.00000 -0.00019 -0.00019 -3.12855 D30 3.13549 0.00015 0.00000 -0.00026 -0.00026 3.13523 D31 0.00777 0.00011 0.00000 -0.00103 -0.00103 0.00674 D32 -0.49360 -0.00032 0.00000 0.02997 0.03000 -0.46360 D33 2.79169 -0.00029 0.00000 0.02027 0.02028 2.81197 D34 3.04154 0.00022 0.00000 0.00646 0.00645 3.04799 D35 0.04364 0.00025 0.00000 -0.00324 -0.00326 0.04037 D36 -0.00854 0.00031 0.00000 0.00500 0.00499 -0.00355 D37 -2.98269 0.00028 0.00000 -0.00869 -0.00868 -2.99136 D38 2.99067 0.00029 0.00000 0.01492 0.01490 3.00557 D39 0.01652 0.00026 0.00000 0.00123 0.00123 0.01775 D40 -1.84411 0.00045 0.00000 -0.01278 -0.01278 -1.85690 Item Value Threshold Converged? Maximum Force 0.004226 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.055380 0.001800 NO RMS Displacement 0.016618 0.001200 NO Predicted change in Energy= 1.809760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241536 -0.185824 -0.038991 2 6 0 0.622591 1.005663 -0.260284 3 6 0 0.111373 2.278693 0.316113 4 6 0 -1.129133 2.157941 1.110132 5 6 0 -1.477068 0.943708 1.683656 6 6 0 -1.025438 -0.262867 1.103668 7 1 0 -0.036839 -1.070077 -0.645402 8 1 0 -1.547726 3.086223 1.503665 9 1 0 -2.197216 0.905733 2.503572 10 1 0 -1.405456 -1.214702 1.461201 11 6 0 0.720646 3.461588 0.145870 12 6 0 1.784264 0.894072 -0.918575 13 1 0 1.629865 3.590289 -0.421299 14 1 0 0.357649 4.383960 0.572882 15 1 0 2.460294 1.721962 -1.081252 16 1 0 2.143443 -0.034301 -1.339644 17 16 0 -2.352237 1.740666 -0.808915 18 8 0 -3.705517 1.838840 -0.359350 19 8 0 -1.606441 0.544287 -1.227014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488397 0.000000 3 C 2.514853 1.488012 0.000000 4 C 2.757090 2.504859 1.477803 0.000000 5 C 2.402061 2.862046 2.485056 1.387210 0.000000 6 C 1.387843 2.487073 2.893460 2.423037 1.412863 7 H 1.091576 2.211755 3.487225 3.833419 3.399132 8 H 3.846064 3.485759 2.194309 1.091694 2.151223 9 H 3.388334 3.949708 3.464041 2.156502 1.091932 10 H 2.159602 3.465040 3.976909 3.402106 2.171025 11 C 3.776715 2.491213 1.341431 2.459873 3.678920 12 C 2.458395 1.339883 2.498038 3.768408 4.172572 13 H 4.231705 2.778636 2.137727 3.465396 4.592195 14 H 4.649337 3.489591 2.135118 2.730259 4.054052 15 H 3.467829 2.136405 2.789266 4.228029 4.873727 16 H 2.720805 2.135307 3.495823 4.638651 4.817151 17 S 2.959595 3.113009 2.761256 2.313621 2.759343 18 O 4.025053 4.408685 3.901073 2.983112 3.152953 19 O 1.951262 2.473058 2.887956 2.879922 2.940794 6 7 8 9 10 6 C 0.000000 7 H 2.165216 0.000000 8 H 3.413091 4.916919 0.000000 9 H 2.167584 4.299661 2.485194 0.000000 10 H 1.085464 2.516308 4.303487 2.491919 0.000000 11 C 4.223476 4.662175 2.670209 4.539280 5.302649 12 C 3.649986 2.692382 4.666361 5.250086 4.503841 13 H 4.921684 4.954506 3.749220 5.514368 5.987063 14 H 4.877260 5.602352 2.486147 4.727892 5.936553 15 H 4.567685 3.771090 4.960567 5.933767 5.480154 16 H 4.007969 2.511659 5.607745 5.873269 4.672554 17 S 3.071240 3.645281 2.793885 3.419607 3.844999 18 O 3.706807 4.690716 3.111728 3.367786 4.234241 19 O 2.533997 2.325530 3.731152 3.794328 3.218840 11 12 13 14 15 11 C 0.000000 12 C 2.975981 0.000000 13 H 1.079317 2.746035 0.000000 14 H 1.079294 4.054502 1.799123 0.000000 15 H 2.749273 1.081148 2.148441 3.774057 0.000000 16 H 4.056149 1.080827 3.774225 5.134963 1.803226 17 S 3.649081 4.223669 4.407776 4.029869 4.820267 18 O 4.741252 5.598482 5.615844 4.884261 6.209028 19 O 3.976278 3.422625 4.516744 4.673367 4.236331 16 17 18 19 16 H 0.000000 17 S 4.862439 0.000000 18 O 6.219321 1.429375 0.000000 19 O 3.795929 1.470490 2.614350 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 0.683823 -1.554695 0.051111 2 6 0 1.560587 -0.374593 -0.181206 3 6 0 1.050884 0.913801 0.361403 4 6 0 -0.202313 0.818745 1.138811 5 6 0 -0.568426 -0.380834 1.731534 6 6 0 -0.117720 -1.602410 1.183083 7 1 0 0.890581 -2.452683 -0.534045 8 1 0 -0.619394 1.758033 1.507020 9 1 0 -1.301072 -0.396568 2.541039 10 1 0 -0.510591 -2.543820 1.554069 11 6 0 1.671996 2.088297 0.176430 12 6 0 2.731085 -0.508452 -0.819407 13 1 0 2.590614 2.198457 -0.379386 14 1 0 1.309954 3.021936 0.579069 15 1 0 3.416019 0.310769 -0.988595 16 1 0 3.089173 -1.447941 -1.216042 17 16 0 -1.399757 0.371689 -0.789690 18 8 0 -2.758808 0.489331 -0.362780 19 8 0 -0.657276 -0.838626 -1.172051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5556533 0.9414277 0.8586959 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 347.6530610103 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_TS_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005355 -0.001533 -0.001802 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.643309637286E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0002 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 0.000426943 -0.000387672 0.001131856 2 6 -0.000355736 -0.000031736 -0.000017396 3 6 -0.000145766 -0.000042927 -0.000020696 4 6 0.000393176 -0.000425204 0.000509864 5 6 -0.000004787 0.000856488 -0.000105610 6 6 0.000579871 -0.000305983 -0.000702629 7 1 -0.000103207 0.000101809 -0.000037480 8 1 -0.000076526 -0.000049147 -0.000132319 9 1 -0.000079685 -0.000011734 -0.000046523 10 1 -0.000082363 0.000002938 -0.000078614 11 6 0.000010014 0.000037147 -0.000019232 12 6 0.000008265 -0.000025051 -0.000049889 13 1 -0.000001272 0.000001945 0.000008480 14 1 0.000001264 -0.000001781 -0.000003670 15 1 0.000008159 0.000001961 0.000011987 16 1 0.000000991 -0.000002258 -0.000008602 17 16 0.000066844 -0.000612842 -0.000161624 18 8 0.000013392 0.000008726 -0.000135741 19 8 -0.000659576 0.000885322 -0.000142162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131856 RMS 0.000318104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838444 RMS 0.000192486 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06023 0.00197 0.00838 0.01075 0.01323 Eigenvalues --- 0.01709 0.01836 0.01939 0.01980 0.02096 Eigenvalues --- 0.02421 0.02863 0.04132 0.04412 0.04544 Eigenvalues --- 0.04720 0.06831 0.07836 0.08527 0.08561 Eigenvalues --- 0.08679 0.10172 0.10486 0.10685 0.10799 Eigenvalues --- 0.10937 0.13821 0.14087 0.14848 0.15587 Eigenvalues --- 0.17895 0.19177 0.25993 0.26313 0.26849 Eigenvalues --- 0.26933 0.27241 0.27925 0.27944 0.28094 Eigenvalues --- 0.29846 0.36933 0.37821 0.39044 0.45803 Eigenvalues --- 0.49692 0.56961 0.60232 0.72406 0.75605 Eigenvalues --- 0.77079 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D7 1 -0.76736 -0.20178 0.19455 0.18596 0.17510 D33 D1 D26 D8 R11 1 -0.17153 -0.16627 0.16047 0.14896 -0.14388 RFO step: Lambda0=2.302275574D-05 Lambda=-8.71413659D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00341927 RMS(Int)= 0.00000661 Iteration 2 RMS(Cart)= 0.00001043 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81266 -0.00017 0.00000 0.00028 0.00028 2.81294 R2 2.62264 -0.00073 0.00000 0.00125 0.00125 2.62389 R3 2.06278 -0.00008 0.00000 -0.00005 -0.00005 2.06273 R4 3.68735 0.00078 0.00000 -0.01400 -0.01400 3.67335 R5 2.81194 -0.00010 0.00000 -0.00007 -0.00007 2.81187 R6 2.53201 0.00004 0.00000 -0.00003 -0.00003 2.53198 R7 2.79264 -0.00023 0.00000 0.00004 0.00004 2.79268 R8 2.53494 0.00004 0.00000 -0.00007 -0.00007 2.53487 R9 2.62145 -0.00053 0.00000 0.00143 0.00143 2.62288 R10 2.06300 -0.00006 0.00000 0.00003 0.00003 2.06303 R11 2.66992 0.00045 0.00000 -0.00143 -0.00143 2.66850 R12 2.06345 0.00002 0.00000 0.00006 0.00006 2.06351 R13 2.05123 0.00000 0.00000 -0.00006 -0.00006 2.05117 R14 2.03961 -0.00001 0.00000 -0.00003 -0.00003 2.03958 R15 2.03957 0.00000 0.00000 -0.00002 -0.00002 2.03955 R16 2.04307 0.00000 0.00000 0.00005 0.00005 2.04312 R17 2.04247 0.00001 0.00000 0.00001 0.00001 2.04247 R18 2.70113 -0.00005 0.00000 0.00055 0.00055 2.70168 R19 2.77882 -0.00062 0.00000 0.00179 0.00179 2.78061 A1 2.08838 0.00002 0.00000 -0.00069 -0.00070 2.08768 A2 2.04542 -0.00006 0.00000 0.00027 0.00027 2.04569 A3 1.58685 0.00005 0.00000 -0.00025 -0.00025 1.58661 A4 2.11571 0.00006 0.00000 -0.00017 -0.00017 2.11554 A5 1.69810 0.00005 0.00000 0.00221 0.00221 1.70030 A6 1.66699 -0.00018 0.00000 0.00011 0.00011 1.66710 A7 2.01286 0.00012 0.00000 -0.00054 -0.00055 2.01231 A8 2.10567 -0.00009 0.00000 0.00012 0.00012 2.10579 A9 2.16449 -0.00003 0.00000 0.00044 0.00044 2.16493 A10 2.01154 -0.00011 0.00000 -0.00078 -0.00079 2.01075 A11 2.15222 0.00006 0.00000 0.00031 0.00031 2.15253 A12 2.11941 0.00005 0.00000 0.00048 0.00048 2.11989 A13 2.09925 0.00008 0.00000 -0.00086 -0.00087 2.09839 A14 2.03317 -0.00001 0.00000 -0.00007 -0.00007 2.03309 A15 2.09333 -0.00001 0.00000 -0.00060 -0.00060 2.09273 A16 2.09164 0.00001 0.00000 -0.00063 -0.00063 2.09101 A17 2.10169 0.00001 0.00000 -0.00025 -0.00024 2.10144 A18 2.08215 -0.00001 0.00000 0.00064 0.00064 2.08279 A19 2.06137 -0.00004 0.00000 -0.00085 -0.00085 2.06051 A20 2.11486 -0.00001 0.00000 -0.00034 -0.00034 2.11452 A21 2.09640 0.00005 0.00000 0.00085 0.00085 2.09725 A22 2.15851 0.00000 0.00000 0.00001 0.00001 2.15852 A23 2.15392 0.00000 0.00000 0.00000 0.00000 2.15392 A24 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 A25 2.15589 0.00000 0.00000 -0.00011 -0.00011 2.15578 A26 2.15443 0.00000 0.00000 0.00010 0.00010 2.15453 A27 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A28 2.24654 -0.00001 0.00000 -0.00160 -0.00160 2.24494 A29 2.07840 0.00084 0.00000 0.00241 0.00241 2.08080 D1 -0.53140 0.00006 0.00000 -0.00346 -0.00346 -0.53487 D2 2.59160 0.00004 0.00000 -0.00235 -0.00235 2.58925 D3 2.88258 -0.00003 0.00000 -0.00111 -0.00111 2.88147 D4 -0.27760 -0.00005 0.00000 0.00000 0.00000 -0.27760 D5 1.19528 0.00015 0.00000 -0.00113 -0.00113 1.19415 D6 -1.96490 0.00013 0.00000 -0.00002 -0.00002 -1.96492 D7 0.50695 -0.00008 0.00000 0.00504 0.00504 0.51199 D8 -2.79013 -0.00009 0.00000 0.00264 0.00264 -2.78749 D9 -2.91825 0.00000 0.00000 0.00266 0.00266 -2.91559 D10 0.06786 -0.00001 0.00000 0.00026 0.00026 0.06812 D11 -1.15548 -0.00017 0.00000 0.00417 0.00417 -1.15131 D12 1.83063 -0.00018 0.00000 0.00177 0.00177 1.83240 D13 -1.19294 -0.00020 0.00000 -0.00479 -0.00479 -1.19773 D14 0.90254 -0.00016 0.00000 -0.00533 -0.00533 0.89721 D15 3.04063 -0.00013 0.00000 -0.00504 -0.00504 3.03558 D16 0.07564 0.00000 0.00000 -0.00238 -0.00238 0.07326 D17 -3.07190 -0.00001 0.00000 -0.00159 -0.00160 -3.07350 D18 -3.04666 0.00002 0.00000 -0.00353 -0.00353 -3.05020 D19 0.08898 0.00002 0.00000 -0.00275 -0.00275 0.08623 D20 -3.11057 0.00002 0.00000 -0.00067 -0.00067 -3.11124 D21 0.02803 0.00002 0.00000 -0.00077 -0.00077 0.02727 D22 0.01076 0.00000 0.00000 0.00053 0.00053 0.01129 D23 -3.13383 -0.00001 0.00000 0.00043 0.00043 -3.13339 D24 0.40580 -0.00010 0.00000 0.00687 0.00686 0.41266 D25 -3.09349 0.00007 0.00000 0.00216 0.00216 -3.09133 D26 -2.72997 -0.00010 0.00000 0.00609 0.00609 -2.72387 D27 0.05393 0.00008 0.00000 0.00139 0.00139 0.05532 D28 -0.00006 0.00000 0.00000 -0.00041 -0.00041 -0.00047 D29 -3.12855 0.00000 0.00000 -0.00024 -0.00024 -3.12878 D30 3.13523 -0.00001 0.00000 0.00042 0.00042 3.13565 D31 0.00674 0.00000 0.00000 0.00059 0.00059 0.00733 D32 -0.46360 0.00012 0.00000 -0.00564 -0.00564 -0.46924 D33 2.81197 0.00012 0.00000 -0.00366 -0.00366 2.80831 D34 3.04799 -0.00007 0.00000 -0.00088 -0.00088 3.04711 D35 0.04037 -0.00006 0.00000 0.00109 0.00109 0.04147 D36 -0.00355 -0.00006 0.00000 -0.00051 -0.00051 -0.00406 D37 -2.99136 -0.00004 0.00000 0.00197 0.00197 -2.98939 D38 3.00557 -0.00006 0.00000 -0.00253 -0.00253 3.00304 D39 0.01775 -0.00004 0.00000 -0.00005 -0.00005 0.01771 D40 -1.85690 -0.00026 0.00000 0.00098 0.00098 -1.85592 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.013912 0.001800 NO RMS Displacement 0.003417 0.001200 NO Predicted change in Energy= 7.158742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243241 -0.184546 -0.040507 2 6 0 0.622507 1.006085 -0.261053 3 6 0 0.111719 2.279205 0.315429 4 6 0 -1.131272 2.158343 1.105577 5 6 0 -1.477136 0.944377 1.682739 6 6 0 -1.024943 -0.261915 1.104439 7 1 0 -0.040056 -1.068715 -0.647501 8 1 0 -1.551227 3.086662 1.497605 9 1 0 -2.197348 0.907557 2.502694 10 1 0 -1.403825 -1.214006 1.462401 11 6 0 0.722592 3.461616 0.147868 12 6 0 1.783917 0.893633 -0.919624 13 1 0 1.633386 3.589949 -0.416824 14 1 0 0.359500 4.383917 0.574925 15 1 0 2.460589 1.721054 -1.082185 16 1 0 2.142309 -0.034921 -1.340976 17 16 0 -2.352450 1.740161 -0.804098 18 8 0 -3.707542 1.831478 -0.357632 19 8 0 -1.601961 0.545922 -1.223241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488544 0.000000 3 C 2.514509 1.487975 0.000000 4 C 2.755220 2.504219 1.477824 0.000000 5 C 2.401362 2.861928 2.485108 1.387968 0.000000 6 C 1.388505 2.487264 2.893411 2.422594 1.412108 7 H 1.091550 2.212042 3.486953 3.831180 3.398199 8 H 3.844141 3.485226 2.194292 1.091707 2.151547 9 H 3.388081 3.949631 3.463716 2.157063 1.091965 10 H 2.159971 3.464840 3.976800 3.402110 2.170838 11 C 3.776614 2.491358 1.341395 2.460190 3.678468 12 C 2.458595 1.339864 2.498283 3.768190 4.172450 13 H 4.232040 2.778938 2.137690 3.465621 4.591576 14 H 4.648969 3.489668 2.135076 2.730782 4.053507 15 H 3.468011 2.136348 2.789633 4.228355 4.873777 16 H 2.721113 2.135352 3.496020 4.638142 4.816872 17 S 2.955729 3.111934 2.759717 2.304997 2.753871 18 O 4.020734 4.409073 3.903873 2.980770 3.150362 19 O 1.943852 2.466944 2.882442 2.871383 2.935824 6 7 8 9 10 6 C 0.000000 7 H 2.165693 0.000000 8 H 3.412408 4.914497 0.000000 9 H 2.167329 4.299220 2.485191 0.000000 10 H 1.085433 2.516478 4.303338 2.492573 0.000000 11 C 4.222984 4.662418 2.670700 4.538113 5.301989 12 C 3.649907 2.692905 4.666430 5.250041 4.503097 13 H 4.921160 4.955479 3.749680 5.513015 5.986161 14 H 4.876559 5.602247 2.486984 4.726398 5.935796 15 H 4.567540 3.771602 4.961338 5.933760 5.479341 16 H 4.007876 2.512440 5.607498 5.873218 4.671641 17 S 3.068078 3.641631 2.784395 3.413526 3.842397 18 O 3.703551 4.684613 3.109194 3.363894 4.230202 19 O 2.530542 2.319068 3.723027 3.790495 3.217029 11 12 13 14 15 11 C 0.000000 12 C 2.976657 0.000000 13 H 1.079302 2.746924 0.000000 14 H 1.079284 4.055210 1.799094 0.000000 15 H 2.750131 1.081173 2.149358 3.775107 0.000000 16 H 4.056849 1.080831 3.775281 5.135681 1.803253 17 S 3.650415 4.223682 4.411189 4.030611 4.821104 18 O 4.747523 5.599242 5.623277 4.891364 6.211522 19 O 3.973003 3.417200 4.514851 4.670218 4.231447 16 17 18 19 16 H 0.000000 17 S 4.862305 0.000000 18 O 6.218615 1.429666 0.000000 19 O 3.790883 1.471435 2.614460 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 0.679740 -1.554025 0.052842 2 6 0 1.560175 -0.376544 -0.179830 3 6 0 1.052009 0.913797 0.359480 4 6 0 -0.204875 0.822005 1.131349 5 6 0 -0.571597 -0.375486 1.729667 6 6 0 -0.121355 -1.598530 1.186072 7 1 0 0.884526 -2.453432 -0.530777 8 1 0 -0.622446 1.762674 1.495494 9 1 0 -1.305494 -0.387323 2.538149 10 1 0 -0.515021 -2.538856 1.558872 11 6 0 1.676668 2.086559 0.175717 12 6 0 2.731134 -0.514297 -0.816317 13 1 0 2.597783 2.193903 -0.376476 14 1 0 1.315319 3.021487 0.575957 15 1 0 3.418152 0.303096 -0.986053 16 1 0 3.087631 -1.455304 -1.210792 17 16 0 -1.398411 0.372030 -0.788547 18 8 0 -2.759732 0.485634 -0.366833 19 8 0 -0.652427 -0.838084 -1.168355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591323 0.9420637 0.8588599 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 347.7594119351 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_TS_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001037 0.000510 0.000497 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644067728757E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0002 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 0.000032212 -0.000005951 0.000006327 2 6 -0.000021205 -0.000005184 0.000018151 3 6 0.000012470 0.000000440 -0.000015251 4 6 -0.000015495 0.000037319 -0.000000777 5 6 -0.000004236 -0.000051679 0.000026848 6 6 0.000005056 0.000010618 0.000002163 7 1 -0.000006104 0.000010926 -0.000002842 8 1 0.000004540 0.000007059 0.000009052 9 1 -0.000003033 -0.000002504 -0.000000617 10 1 -0.000007634 -0.000000740 -0.000004465 11 6 -0.000002069 -0.000000940 -0.000001852 12 6 -0.000001544 0.000001377 -0.000006414 13 1 0.000000258 0.000000283 -0.000000414 14 1 -0.000000124 0.000000509 -0.000000054 15 1 0.000000091 -0.000000006 -0.000000554 16 1 0.000000207 -0.000000081 -0.000000149 17 16 0.000003092 0.000024385 -0.000054800 18 8 0.000009222 0.000001123 0.000023836 19 8 -0.000005702 -0.000026955 0.000001812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054800 RMS 0.000015093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052968 RMS 0.000013717 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.05959 0.00187 0.00855 0.01075 0.01326 Eigenvalues --- 0.01700 0.01837 0.01937 0.01973 0.02103 Eigenvalues --- 0.02436 0.02862 0.04120 0.04414 0.04558 Eigenvalues --- 0.04831 0.06856 0.07861 0.08527 0.08565 Eigenvalues --- 0.08688 0.10178 0.10485 0.10685 0.10800 Eigenvalues --- 0.10935 0.13832 0.14109 0.14848 0.15596 Eigenvalues --- 0.17905 0.19231 0.25993 0.26322 0.26849 Eigenvalues --- 0.26933 0.27244 0.27930 0.27944 0.28095 Eigenvalues --- 0.30206 0.36938 0.37831 0.39045 0.45805 Eigenvalues --- 0.49692 0.56961 0.60250 0.72437 0.75605 Eigenvalues --- 0.77084 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D7 1 -0.77338 -0.19872 0.19166 0.18394 0.17739 D1 D33 D26 D8 R11 1 -0.16846 -0.16541 0.15872 0.14480 -0.14259 RFO step: Lambda0=2.308319473D-09 Lambda=-1.60539932D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040422 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81294 -0.00001 0.00000 -0.00003 -0.00003 2.81291 R2 2.62389 0.00001 0.00000 0.00001 0.00001 2.62391 R3 2.06273 -0.00001 0.00000 -0.00003 -0.00003 2.06270 R4 3.67335 0.00001 0.00000 -0.00031 -0.00031 3.67303 R5 2.81187 0.00001 0.00000 -0.00001 -0.00001 2.81186 R6 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R7 2.79268 0.00002 0.00000 0.00001 0.00001 2.79270 R8 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R9 2.62288 0.00004 0.00000 0.00007 0.00007 2.62295 R10 2.06303 0.00001 0.00000 0.00001 0.00001 2.06303 R11 2.66850 -0.00001 0.00000 -0.00003 -0.00003 2.66847 R12 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R13 2.05117 0.00000 0.00000 0.00001 0.00001 2.05118 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.70168 0.00000 0.00000 0.00002 0.00002 2.70169 R19 2.78061 0.00001 0.00000 0.00005 0.00005 2.78066 A1 2.08768 -0.00001 0.00000 -0.00003 -0.00003 2.08765 A2 2.04569 0.00002 0.00000 0.00003 0.00003 2.04572 A3 1.58661 -0.00002 0.00000 0.00017 0.00017 1.58678 A4 2.11554 -0.00001 0.00000 0.00004 0.00004 2.11558 A5 1.70030 0.00003 0.00000 0.00003 0.00003 1.70033 A6 1.66710 -0.00002 0.00000 -0.00032 -0.00032 1.66677 A7 2.01231 0.00000 0.00000 0.00005 0.00005 2.01237 A8 2.10579 0.00000 0.00000 -0.00003 -0.00003 2.10577 A9 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A10 2.01075 0.00001 0.00000 -0.00002 -0.00002 2.01073 A11 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A12 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A13 2.09839 -0.00001 0.00000 -0.00003 -0.00003 2.09836 A14 2.03309 0.00000 0.00000 0.00001 0.00001 2.03310 A15 2.09273 0.00001 0.00000 -0.00001 -0.00001 2.09272 A16 2.09101 -0.00001 0.00000 0.00000 0.00000 2.09101 A17 2.10144 0.00001 0.00000 -0.00001 -0.00001 2.10143 A18 2.08279 0.00000 0.00000 0.00000 0.00000 2.08279 A19 2.06051 0.00002 0.00000 0.00001 0.00001 2.06053 A20 2.11452 -0.00001 0.00000 -0.00004 -0.00004 2.11449 A21 2.09725 -0.00001 0.00000 -0.00001 -0.00001 2.09724 A22 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A23 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24494 0.00001 0.00000 -0.00003 -0.00003 2.24492 A29 2.08080 0.00001 0.00000 0.00002 0.00002 2.08083 D1 -0.53487 0.00000 0.00000 0.00006 0.00006 -0.53481 D2 2.58925 0.00000 0.00000 0.00022 0.00022 2.58947 D3 2.88147 0.00000 0.00000 -0.00009 -0.00009 2.88137 D4 -0.27760 0.00000 0.00000 0.00007 0.00007 -0.27753 D5 1.19415 0.00003 0.00000 0.00018 0.00018 1.19433 D6 -1.96492 0.00003 0.00000 0.00034 0.00034 -1.96457 D7 0.51199 -0.00001 0.00000 0.00004 0.00004 0.51203 D8 -2.78749 0.00000 0.00000 -0.00021 -0.00021 -2.78770 D9 -2.91559 0.00000 0.00000 0.00020 0.00020 -2.91540 D10 0.06812 0.00000 0.00000 -0.00006 -0.00006 0.06806 D11 -1.15131 0.00000 0.00000 -0.00016 -0.00016 -1.15147 D12 1.83240 0.00000 0.00000 -0.00042 -0.00042 1.83198 D13 -1.19773 0.00004 0.00000 0.00112 0.00112 -1.19661 D14 0.89721 0.00004 0.00000 0.00111 0.00111 0.89832 D15 3.03558 0.00003 0.00000 0.00109 0.00109 3.03668 D16 0.07326 0.00001 0.00000 -0.00013 -0.00013 0.07312 D17 -3.07350 0.00000 0.00000 -0.00014 -0.00014 -3.07364 D18 -3.05020 0.00001 0.00000 -0.00030 -0.00030 -3.05050 D19 0.08623 0.00000 0.00000 -0.00031 -0.00031 0.08593 D20 -3.11124 0.00000 0.00000 -0.00009 -0.00009 -3.11133 D21 0.02727 0.00000 0.00000 -0.00013 -0.00013 0.02714 D22 0.01129 0.00000 0.00000 0.00009 0.00009 0.01137 D23 -3.13339 0.00000 0.00000 0.00005 0.00005 -3.13334 D24 0.41266 -0.00001 0.00000 0.00012 0.00012 0.41279 D25 -3.09133 -0.00001 0.00000 0.00005 0.00005 -3.09129 D26 -2.72387 0.00000 0.00000 0.00013 0.00013 -2.72374 D27 0.05532 0.00000 0.00000 0.00005 0.00005 0.05537 D28 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00046 D29 -3.12878 0.00000 0.00000 0.00001 0.00001 -3.12877 D30 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D31 0.00733 0.00000 0.00000 0.00001 0.00001 0.00734 D32 -0.46924 0.00000 0.00000 -0.00002 -0.00002 -0.46926 D33 2.80831 0.00001 0.00000 0.00010 0.00010 2.80841 D34 3.04711 0.00000 0.00000 0.00006 0.00006 3.04717 D35 0.04147 0.00001 0.00000 0.00018 0.00018 0.04165 D36 -0.00406 0.00001 0.00000 -0.00007 -0.00007 -0.00413 D37 -2.98939 0.00001 0.00000 0.00019 0.00019 -2.98920 D38 3.00304 0.00000 0.00000 -0.00019 -0.00019 3.00284 D39 0.01771 0.00000 0.00000 0.00006 0.00006 0.01777 D40 -1.85592 0.00005 0.00000 0.00026 0.00026 -1.85565 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001784 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-7.911582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3885 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,19) 1.9439 -DE/DX = 0.0 ! ! R5 R(2,3) 1.488 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3399 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4778 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.388 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0917 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4121 -DE/DX = 0.0 ! ! R12 R(5,9) 1.092 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0854 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0812 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0808 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4714 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6154 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.2095 -DE/DX = 0.0 ! ! A3 A(2,1,19) 90.9058 -DE/DX = 0.0 ! ! A4 A(6,1,7) 121.2117 -DE/DX = 0.0 ! ! A5 A(6,1,19) 97.4202 -DE/DX = 0.0 ! ! A6 A(7,1,19) 95.5177 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2971 -DE/DX = 0.0 ! ! A8 A(1,2,12) 120.653 -DE/DX = 0.0 ! ! A9 A(3,2,12) 124.0416 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2077 -DE/DX = 0.0 ! ! A11 A(2,3,11) 123.3309 -DE/DX = 0.0 ! ! A12 A(4,3,11) 121.4608 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2288 -DE/DX = 0.0 ! ! A14 A(3,4,8) 116.4877 -DE/DX = 0.0 ! ! A15 A(5,4,8) 119.9044 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.806 -DE/DX = 0.0 ! ! A17 A(4,5,9) 120.4039 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.3352 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0586 -DE/DX = 0.0 ! ! A20 A(1,6,10) 121.1533 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.1637 -DE/DX = 0.0 ! ! A22 A(3,11,13) 123.6742 -DE/DX = 0.0 ! ! A23 A(3,11,14) 123.4105 -DE/DX = 0.0 ! ! A24 A(13,11,14) 112.9115 -DE/DX = 0.0 ! ! A25 A(2,12,15) 123.5169 -DE/DX = 0.0 ! ! A26 A(2,12,16) 123.4455 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.0374 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6257 -DE/DX = 0.0 ! ! A29 A(1,19,17) 119.2212 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.6456 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 148.3533 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.0959 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) -15.9053 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 68.4196 -DE/DX = 0.0 ! ! D6 D(19,1,2,12) -112.5815 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 29.3349 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -159.7112 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -167.0511 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 3.9028 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) -65.965 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) 104.9889 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) -68.6248 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) 51.4064 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) 173.9262 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 4.1973 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -176.0985 -DE/DX = 0.0 ! ! D18 D(12,2,3,4) -174.7633 -DE/DX = 0.0 ! ! D19 D(12,2,3,11) 4.9408 -DE/DX = 0.0 ! ! D20 D(1,2,12,15) -178.261 -DE/DX = 0.0 ! ! D21 D(1,2,12,16) 1.5622 -DE/DX = 0.0 ! ! D22 D(3,2,12,15) 0.6467 -DE/DX = 0.0 ! ! D23 D(3,2,12,16) -179.5301 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 23.6438 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) -177.1202 -DE/DX = 0.0 ! ! D26 D(11,3,4,5) -156.0664 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) 3.1696 -DE/DX = 0.0 ! ! D28 D(2,3,11,13) -0.0267 -DE/DX = 0.0 ! ! D29 D(2,3,11,14) -179.2662 -DE/DX = 0.0 ! ! D30 D(4,3,11,13) 179.6595 -DE/DX = 0.0 ! ! D31 D(4,3,11,14) 0.4201 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -26.8852 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) 160.9042 -DE/DX = 0.0 ! ! D34 D(8,4,5,6) 174.5864 -DE/DX = 0.0 ! ! D35 D(8,4,5,9) 2.3759 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -0.2326 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -171.2794 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) 172.0614 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) 1.0146 -DE/DX = 0.0 ! ! D40 D(18,17,19,1) -106.3361 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243241 -0.184546 -0.040507 2 6 0 0.622507 1.006085 -0.261053 3 6 0 0.111719 2.279205 0.315429 4 6 0 -1.131272 2.158343 1.105577 5 6 0 -1.477136 0.944377 1.682739 6 6 0 -1.024943 -0.261915 1.104439 7 1 0 -0.040056 -1.068715 -0.647501 8 1 0 -1.551227 3.086662 1.497605 9 1 0 -2.197348 0.907557 2.502694 10 1 0 -1.403825 -1.214006 1.462401 11 6 0 0.722592 3.461616 0.147868 12 6 0 1.783917 0.893633 -0.919624 13 1 0 1.633386 3.589949 -0.416824 14 1 0 0.359500 4.383917 0.574925 15 1 0 2.460589 1.721054 -1.082185 16 1 0 2.142309 -0.034921 -1.340976 17 16 0 -2.352450 1.740161 -0.804098 18 8 0 -3.707542 1.831478 -0.357632 19 8 0 -1.601961 0.545922 -1.223241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488544 0.000000 3 C 2.514509 1.487975 0.000000 4 C 2.755220 2.504219 1.477824 0.000000 5 C 2.401362 2.861928 2.485108 1.387968 0.000000 6 C 1.388505 2.487264 2.893411 2.422594 1.412108 7 H 1.091550 2.212042 3.486953 3.831180 3.398199 8 H 3.844141 3.485226 2.194292 1.091707 2.151547 9 H 3.388081 3.949631 3.463716 2.157063 1.091965 10 H 2.159971 3.464840 3.976800 3.402110 2.170838 11 C 3.776614 2.491358 1.341395 2.460190 3.678468 12 C 2.458595 1.339864 2.498283 3.768190 4.172450 13 H 4.232040 2.778938 2.137690 3.465621 4.591576 14 H 4.648969 3.489668 2.135076 2.730782 4.053507 15 H 3.468011 2.136348 2.789633 4.228355 4.873777 16 H 2.721113 2.135352 3.496020 4.638142 4.816872 17 S 2.955729 3.111934 2.759717 2.304997 2.753871 18 O 4.020734 4.409073 3.903873 2.980770 3.150362 19 O 1.943852 2.466944 2.882442 2.871383 2.935824 6 7 8 9 10 6 C 0.000000 7 H 2.165693 0.000000 8 H 3.412408 4.914497 0.000000 9 H 2.167329 4.299220 2.485191 0.000000 10 H 1.085433 2.516478 4.303338 2.492573 0.000000 11 C 4.222984 4.662418 2.670700 4.538113 5.301989 12 C 3.649907 2.692905 4.666430 5.250041 4.503097 13 H 4.921160 4.955479 3.749680 5.513015 5.986161 14 H 4.876559 5.602247 2.486984 4.726398 5.935796 15 H 4.567540 3.771602 4.961338 5.933760 5.479341 16 H 4.007876 2.512440 5.607498 5.873218 4.671641 17 S 3.068078 3.641631 2.784395 3.413526 3.842397 18 O 3.703551 4.684613 3.109194 3.363894 4.230202 19 O 2.530542 2.319068 3.723027 3.790495 3.217029 11 12 13 14 15 11 C 0.000000 12 C 2.976657 0.000000 13 H 1.079302 2.746924 0.000000 14 H 1.079284 4.055210 1.799094 0.000000 15 H 2.750131 1.081173 2.149358 3.775107 0.000000 16 H 4.056849 1.080831 3.775281 5.135681 1.803253 17 S 3.650415 4.223682 4.411189 4.030611 4.821104 18 O 4.747523 5.599242 5.623277 4.891364 6.211522 19 O 3.973003 3.417200 4.514851 4.670218 4.231447 16 17 18 19 16 H 0.000000 17 S 4.862305 0.000000 18 O 6.218615 1.429666 0.000000 19 O 3.790883 1.471435 2.614460 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 0.679740 -1.554025 0.052842 2 6 0 1.560175 -0.376544 -0.179830 3 6 0 1.052009 0.913797 0.359480 4 6 0 -0.204875 0.822005 1.131349 5 6 0 -0.571597 -0.375486 1.729667 6 6 0 -0.121355 -1.598530 1.186072 7 1 0 0.884526 -2.453432 -0.530777 8 1 0 -0.622446 1.762674 1.495494 9 1 0 -1.305494 -0.387323 2.538149 10 1 0 -0.515021 -2.538856 1.558872 11 6 0 1.676668 2.086559 0.175717 12 6 0 2.731134 -0.514297 -0.816317 13 1 0 2.597783 2.193903 -0.376476 14 1 0 1.315319 3.021487 0.575957 15 1 0 3.418152 0.303096 -0.986053 16 1 0 3.087631 -1.455304 -1.210792 17 16 0 -1.398411 0.372030 -0.788547 18 8 0 -2.759732 0.485634 -0.366833 19 8 0 -0.652427 -0.838084 -1.168355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591323 0.9420637 0.8588599 ********************************************************************** 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 -- -1.17075 -1.10937 -1.07011 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85085 -0.77491 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61212 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52119 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13079 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16323 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26999 0.28012 Alpha virt. eigenvalues -- 0.28580 0.29141 0.32248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17075 -1.10937 -1.07011 -1.01843 -0.99499 1 1 C 1S 0.08920 -0.31011 -0.14167 0.10924 0.37114 2 1PX -0.02673 0.01369 -0.03189 -0.12447 0.05110 3 1PY 0.03925 -0.09044 -0.02807 -0.04169 0.01022 4 1PZ 0.01722 -0.04571 -0.04842 0.11696 -0.00378 5 2 C 1S 0.07711 -0.33110 -0.20282 -0.31864 0.28882 6 1PX -0.03657 0.05968 -0.00517 -0.13757 0.07028 7 1PY 0.00483 -0.00401 -0.01202 -0.08995 -0.19271 8 1PZ 0.01454 -0.03321 -0.02215 0.06769 -0.07191 9 3 C 1S 0.09584 -0.31216 -0.20575 -0.29259 -0.33510 10 1PX -0.03571 0.02287 -0.00693 -0.14016 0.05899 11 1PY -0.02631 0.06631 0.01801 -0.06305 -0.17932 12 1PZ 0.00355 -0.00083 -0.00966 0.08624 -0.06567 13 4 C 1S 0.14398 -0.26350 -0.17432 0.14110 -0.34807 14 1PX -0.01459 -0.06245 -0.03114 -0.09309 -0.05648 15 1PY -0.04762 0.08563 0.03553 -0.13502 -0.03351 16 1PZ -0.03494 0.02214 -0.00341 0.08532 0.01380 17 5 C 1S 0.13045 -0.26552 -0.16756 0.38708 -0.13400 18 1PX 0.01132 -0.06619 -0.03453 0.02422 -0.00240 19 1PY 0.01379 0.00091 -0.01110 -0.04449 -0.13038 20 1PZ -0.05633 0.08342 0.03589 -0.05444 0.00742 21 6 C 1S 0.10119 -0.27311 -0.14410 0.35303 0.16303 22 1PX -0.00172 -0.03620 -0.02182 -0.02676 0.07560 23 1PY 0.04797 -0.09256 -0.04757 0.08847 -0.04914 24 1PZ -0.02354 0.05759 0.00841 0.00740 -0.09756 25 7 H 1S 0.02156 -0.09741 -0.04477 0.02223 0.17206 26 8 H 1S 0.04677 -0.07393 -0.06401 0.03669 -0.16198 27 9 H 1S 0.03843 -0.07349 -0.05428 0.14774 -0.05680 28 10 H 1S 0.02615 -0.07594 -0.04272 0.13011 0.06589 29 11 C 1S 0.02722 -0.13588 -0.11834 -0.31360 -0.33669 30 1PX -0.01405 0.03616 0.02340 0.02109 0.08534 31 1PY -0.01844 0.07560 0.05403 0.10387 0.07287 32 1PZ 0.00299 -0.00850 -0.00913 0.00720 -0.03918 33 12 C 1S 0.01829 -0.14977 -0.12293 -0.34721 0.30606 34 1PX -0.01549 0.07820 0.04871 0.08867 -0.09074 35 1PY 0.00215 -0.00973 -0.00984 -0.04356 -0.04502 36 1PZ 0.00750 -0.04280 -0.03231 -0.05183 0.03912 37 13 H 1S 0.00720 -0.04803 -0.04422 -0.14006 -0.10424 38 14 H 1S 0.00968 -0.04319 -0.04042 -0.10478 -0.14793 39 15 H 1S 0.00557 -0.05131 -0.04642 -0.15121 0.08966 40 16 H 1S 0.00529 -0.04989 -0.04146 -0.11962 0.14040 41 17 S 1S 0.60946 0.10612 0.09998 -0.04454 -0.02021 42 1PX -0.12710 -0.26917 0.26948 0.00181 -0.05258 43 1PY -0.16406 0.07762 -0.24144 0.01686 -0.02022 44 1PZ 0.06200 0.02620 -0.14688 0.04502 -0.02513 45 1D 0 -0.04559 -0.01300 -0.01204 0.00824 -0.00665 46 1D+1 -0.04296 -0.02578 0.00201 0.00745 -0.00661 47 1D-1 0.02214 -0.00055 0.02336 -0.00652 -0.00421 48 1D+2 0.03785 0.04199 -0.05622 -0.00152 0.00711 49 1D-2 -0.05139 0.00483 -0.04217 0.00734 -0.00320 50 18 O 1S 0.46268 0.40694 -0.38586 -0.02777 0.07621 51 1PX 0.25085 0.14058 -0.09903 -0.01003 0.00908 52 1PY -0.04838 -0.00701 -0.02099 0.00249 -0.00683 53 1PZ -0.07104 -0.05437 0.01862 0.01521 -0.01368 54 19 O 1S 0.38065 -0.21647 0.61717 -0.07584 0.03559 55 1PX -0.12140 -0.03933 -0.10602 0.01916 0.03748 56 1PY 0.16575 -0.03565 0.17015 -0.03686 -0.03339 57 1PZ 0.08660 -0.05818 0.03304 0.02401 0.02381 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85085 -0.77491 -0.74983 -0.71956 1 1 C 1S -0.33714 -0.19088 0.25705 0.01045 0.12450 2 1PX 0.09982 -0.10035 0.00878 -0.02738 0.19026 3 1PY 0.07610 -0.08586 -0.18253 -0.07805 0.11417 4 1PZ -0.08859 0.09586 -0.09857 0.12716 -0.14079 5 2 C 1S 0.11437 -0.15250 -0.23522 -0.09433 0.19073 6 1PX 0.19111 0.21740 0.07346 0.05182 -0.08655 7 1PY 0.01443 0.05179 -0.27501 -0.00465 -0.16353 8 1PZ -0.09948 -0.09085 -0.11060 -0.01131 -0.00703 9 3 C 1S -0.13671 -0.13259 -0.22266 -0.01142 -0.20526 10 1PX -0.08548 0.19023 -0.12505 -0.08283 0.15205 11 1PY -0.14358 0.18820 0.25556 0.04204 -0.01524 12 1PZ 0.03767 -0.06499 0.12042 0.01191 -0.10748 13 4 C 1S 0.27439 -0.24968 0.27634 0.03110 -0.13714 14 1PX -0.11087 -0.08294 -0.11754 -0.00699 -0.19289 15 1PY -0.09732 -0.06292 0.14272 0.07556 -0.14521 16 1PZ 0.10495 0.08885 0.10136 -0.12682 0.12194 17 5 C 1S 0.29090 0.27487 -0.05406 -0.15730 0.20189 18 1PX -0.03888 -0.05564 -0.02950 0.02266 -0.10864 19 1PY 0.18133 -0.22784 0.22436 -0.04595 0.08968 20 1PZ 0.02153 0.06792 -0.00058 -0.07960 0.08437 21 6 C 1S -0.25413 0.31610 -0.10309 0.12723 -0.23288 22 1PX -0.10194 -0.13683 0.08782 0.03474 0.00724 23 1PY 0.12109 0.02044 -0.09796 -0.09380 0.15078 24 1PZ 0.15131 0.15808 -0.14992 -0.04455 0.01531 25 7 H 1S -0.14884 -0.08235 0.24119 -0.00372 0.06487 26 8 H 1S 0.11843 -0.10620 0.24490 0.03017 -0.06851 27 9 H 1S 0.15097 0.17476 -0.01388 -0.11610 0.17397 28 10 H 1S -0.12291 0.19087 -0.04565 0.08859 -0.18387 29 11 C 1S -0.31828 0.32230 0.18889 -0.03293 0.23910 30 1PX 0.02457 0.07424 -0.01265 -0.03136 0.14368 31 1PY 0.02427 0.04530 0.17900 0.01040 0.16591 32 1PZ -0.00798 -0.03196 0.03869 0.00527 -0.06513 33 12 C 1S 0.36806 0.26028 0.17633 0.10767 -0.22135 34 1PX -0.01919 0.08249 0.11023 0.07717 -0.20032 35 1PY 0.00186 0.03997 -0.12434 -0.01254 -0.03568 36 1PZ 0.01034 -0.03101 -0.08882 -0.03635 0.08844 37 13 H 1S -0.12579 0.20262 0.08859 -0.02821 0.20767 38 14 H 1S -0.14103 0.15068 0.19038 -0.00367 0.15953 39 15 H 1S 0.15700 0.17643 0.08392 0.07619 -0.19596 40 16 H 1S 0.16221 0.12232 0.18651 0.08042 -0.14876 41 17 S 1S 0.03621 -0.02963 -0.05022 0.48305 0.18344 42 1PX 0.03572 -0.03713 -0.00149 0.07594 0.00604 43 1PY 0.00530 -0.05083 0.02052 0.04415 0.00634 44 1PZ 0.02396 -0.05015 0.04850 0.00857 -0.00178 45 1D 0 0.00806 -0.00295 0.00463 0.00743 0.00293 46 1D+1 0.00346 -0.00692 0.00345 0.00858 -0.00189 47 1D-1 0.00463 0.00405 -0.00196 0.00153 -0.00406 48 1D+2 -0.00692 -0.00902 -0.00032 -0.01230 0.00126 49 1D-2 0.00057 -0.00461 0.00454 0.00296 -0.00175 50 18 O 1S -0.07642 0.00475 0.03273 -0.46372 -0.18803 51 1PX 0.00414 -0.01109 -0.01141 0.22394 0.10931 52 1PY 0.00241 -0.01337 0.00989 -0.00795 -0.01126 53 1PZ 0.01257 -0.01123 0.02392 -0.05700 -0.02900 54 19 O 1S -0.03825 0.04944 0.10081 -0.46689 -0.17060 55 1PX -0.03846 -0.07467 0.06038 -0.15662 -0.00900 56 1PY 0.04797 0.00620 -0.09029 0.24141 0.09260 57 1PZ -0.03248 -0.03576 0.01852 0.06535 0.03348 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61212 -0.60350 -0.58616 -0.54763 1 1 C 1S -0.01958 0.09426 -0.12942 -0.10200 -0.04279 2 1PX -0.13304 -0.20469 -0.04231 -0.13310 -0.05145 3 1PY 0.20433 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C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624127 Mulliken charges: 1 1 C 0.122762 2 C -0.007995 3 C 0.099426 4 C -0.349560 5 C 0.003010 6 C -0.353733 7 H 0.145133 8 H 0.171391 9 H 0.146568 10 H 0.172574 11 C -0.400740 12 C -0.327641 13 H 0.161900 14 H 0.161319 15 H 0.160332 16 H 0.158196 17 S 1.189848 18 O -0.628664 19 O -0.624127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267895 2 C -0.007995 3 C 0.099426 4 C -0.178168 5 C 0.149579 6 C -0.181159 11 C -0.077521 12 C -0.009114 17 S 1.189848 18 O -0.628664 19 O -0.624127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4720 Y= 0.3412 Z= 0.0834 Tot= 2.4968 N-N= 3.477594119351D+02 E-N=-6.237463195923D+02 KE=-3.449014108636D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170746 -0.928010 2 O -1.109374 -1.039627 3 O -1.070108 -0.910623 4 O -1.018429 -1.022802 5 O -0.994991 -1.003387 6 O -0.902405 -0.909164 7 O -0.850847 -0.862406 8 O -0.774915 -0.775799 9 O -0.749833 -0.639425 10 O -0.719563 -0.713602 11 O -0.636355 -0.628318 12 O -0.612123 -0.580062 13 O -0.603502 -0.608322 14 O -0.586158 -0.493917 15 O -0.547635 -0.401811 16 O -0.543867 -0.468374 17 O -0.528231 -0.520677 18 O -0.521188 -0.435148 19 O -0.514935 -0.520536 20 O -0.494122 -0.478171 21 O -0.473595 -0.384996 22 O -0.457189 -0.441299 23 O -0.444283 -0.383625 24 O -0.437598 -0.394245 25 O -0.426623 -0.333438 26 O -0.405895 -0.387270 27 O -0.375554 -0.363669 28 O -0.350530 -0.278915 29 O -0.314148 -0.337434 30 V -0.032858 -0.297208 31 V -0.015020 -0.161447 32 V 0.014980 -0.156303 33 V 0.024357 -0.268753 34 V 0.047545 -0.207671 35 V 0.079110 -0.202522 36 V 0.097073 -0.079921 37 V 0.130786 -0.220406 38 V 0.134654 -0.223525 39 V 0.148246 -0.239212 40 V 0.163234 -0.183431 41 V 0.169342 -0.213318 42 V 0.184624 -0.243092 43 V 0.193214 -0.210279 44 V 0.202723 -0.185520 45 V 0.207499 -0.241326 46 V 0.209046 -0.240923 47 V 0.211134 -0.227794 48 V 0.215967 -0.239349 49 V 0.219401 -0.240675 50 V 0.221912 -0.234913 51 V 0.226229 -0.247093 52 V 0.233678 -0.249040 53 V 0.269992 -0.070474 54 V 0.280118 -0.125984 55 V 0.285803 -0.105889 56 V 0.291413 -0.109237 57 V 0.322477 -0.042690 Total kinetic energy from orbitals=-3.449014108636D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|JHT114|07-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.2432412848 ,-0.1845462898,-0.040507307|C,0.6225066712,1.0060850347,-0.2610528655| C,0.1117185165,2.2792045899,0.3154294936|C,-1.1312716576,2.1583434917, 1.105576579|C,-1.4771357153,0.9443765043,1.6827391174|C,-1.0249429892, -0.2619154763,1.1044392295|H,-0.0400556498,-1.0687154223,-0.6475013259 |H,-1.5512274688,3.0866622521,1.4976047842|H,-2.1973479837,0.907557388 3,2.5026937779|H,-1.4038245644,-1.2140059741,1.4624009244|C,0.72259228 4,3.4616157085,0.1478678606|C,1.783917237,0.8936329,-0.9196243526|H,1. 633386101,3.5899492298,-0.4168241089|H,0.3594997493,4.3839173629,0.574 9251374|H,2.4605888824,1.7210535175,-1.0821848439|H,2.1423088785,-0.03 49210899,-1.3409763404|S,-2.3524501169,1.7401613141,-0.8040977976|O,-3 .7075421591,1.8314780343,-0.3576324142|O,-1.6019609103,0.5459222344,-1 .223240548||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064407|RMSD=6.756 e-009|RMSF=1.509e-005|Dipole=0.97171,0.1426209,0.019859|PG=C01 [X(C8H8 O2S1)]||@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 18:11:00 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_TS_ex3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2432412848,-0.1845462898,-0.040507307 C,0,0.6225066712,1.0060850347,-0.2610528655 C,0,0.1117185165,2.2792045899,0.3154294936 C,0,-1.1312716576,2.1583434917,1.105576579 C,0,-1.4771357153,0.9443765043,1.6827391174 C,0,-1.0249429892,-0.2619154763,1.1044392295 H,0,-0.0400556498,-1.0687154223,-0.6475013259 H,0,-1.5512274688,3.0866622521,1.4976047842 H,0,-2.1973479837,0.9075573883,2.5026937779 H,0,-1.4038245644,-1.2140059741,1.4624009244 C,0,0.722592284,3.4616157085,0.1478678606 C,0,1.783917237,0.8936329,-0.9196243526 H,0,1.633386101,3.5899492298,-0.4168241089 H,0,0.3594997493,4.3839173629,0.5749251374 H,0,2.4605888824,1.7210535175,-1.0821848439 H,0,2.1423088785,-0.0349210899,-1.3409763404 S,0,-2.3524501169,1.7401613141,-0.8040977976 O,0,-3.7075421591,1.8314780343,-0.3576324142 O,0,-1.6019609103,0.5459222344,-1.223240548 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.9439 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.488 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.3399 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4778 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3414 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.388 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0917 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4121 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.092 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4714 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6154 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.2095 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 90.9058 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 121.2117 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 97.4202 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 95.5177 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.2971 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 120.653 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 124.0416 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.2077 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 123.3309 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 121.4608 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2288 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 116.4877 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 119.9044 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.806 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 120.4039 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 119.3352 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.0586 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 121.1533 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.1637 calculate D2E/DX2 analytically ! ! A22 A(3,11,13) 123.6742 calculate D2E/DX2 analytically ! ! A23 A(3,11,14) 123.4105 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 112.9115 calculate D2E/DX2 analytically ! ! A25 A(2,12,15) 123.5169 calculate D2E/DX2 analytically ! ! A26 A(2,12,16) 123.4455 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 113.0374 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6257 calculate D2E/DX2 analytically ! ! A29 A(1,19,17) 119.2212 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.6456 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 148.3533 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 165.0959 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) -15.9053 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 68.4196 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,12) -112.5815 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 29.3349 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -159.7112 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -167.0511 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 3.9028 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,5) -65.965 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,10) 104.9889 calculate D2E/DX2 analytically ! ! D13 D(2,1,19,17) -68.6248 calculate D2E/DX2 analytically ! ! D14 D(6,1,19,17) 51.4064 calculate D2E/DX2 analytically ! ! D15 D(7,1,19,17) 173.9262 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 4.1973 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) -176.0985 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,4) -174.7633 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,11) 4.9408 calculate D2E/DX2 analytically ! ! D20 D(1,2,12,15) -178.261 calculate D2E/DX2 analytically ! ! D21 D(1,2,12,16) 1.5622 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,15) 0.6467 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,16) -179.5301 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 23.6438 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) -177.1202 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,5) -156.0664 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) 3.1696 calculate D2E/DX2 analytically ! ! D28 D(2,3,11,13) -0.0267 calculate D2E/DX2 analytically ! ! D29 D(2,3,11,14) -179.2662 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,13) 179.6595 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,14) 0.4201 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) -26.8852 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) 160.9042 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,6) 174.5864 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,9) 2.3759 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -0.2326 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -171.2794 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) 172.0614 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) 1.0146 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,1) -106.3361 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 -0.243241 -0.184546 -0.040507 2 6 0 0.622507 1.006085 -0.261053 3 6 0 0.111719 2.279205 0.315429 4 6 0 -1.131272 2.158343 1.105577 5 6 0 -1.477136 0.944377 1.682739 6 6 0 -1.024943 -0.261915 1.104439 7 1 0 -0.040056 -1.068715 -0.647501 8 1 0 -1.551227 3.086662 1.497605 9 1 0 -2.197348 0.907557 2.502694 10 1 0 -1.403825 -1.214006 1.462401 11 6 0 0.722592 3.461616 0.147868 12 6 0 1.783917 0.893633 -0.919624 13 1 0 1.633386 3.589949 -0.416824 14 1 0 0.359500 4.383917 0.574925 15 1 0 2.460589 1.721054 -1.082185 16 1 0 2.142309 -0.034921 -1.340976 17 16 0 -2.352450 1.740161 -0.804098 18 8 0 -3.707542 1.831478 -0.357632 19 8 0 -1.601961 0.545922 -1.223241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488544 0.000000 3 C 2.514509 1.487975 0.000000 4 C 2.755220 2.504219 1.477824 0.000000 5 C 2.401362 2.861928 2.485108 1.387968 0.000000 6 C 1.388505 2.487264 2.893411 2.422594 1.412108 7 H 1.091550 2.212042 3.486953 3.831180 3.398199 8 H 3.844141 3.485226 2.194292 1.091707 2.151547 9 H 3.388081 3.949631 3.463716 2.157063 1.091965 10 H 2.159971 3.464840 3.976800 3.402110 2.170838 11 C 3.776614 2.491358 1.341395 2.460190 3.678468 12 C 2.458595 1.339864 2.498283 3.768190 4.172450 13 H 4.232040 2.778938 2.137690 3.465621 4.591576 14 H 4.648969 3.489668 2.135076 2.730782 4.053507 15 H 3.468011 2.136348 2.789633 4.228355 4.873777 16 H 2.721113 2.135352 3.496020 4.638142 4.816872 17 S 2.955729 3.111934 2.759717 2.304997 2.753871 18 O 4.020734 4.409073 3.903873 2.980770 3.150362 19 O 1.943852 2.466944 2.882442 2.871383 2.935824 6 7 8 9 10 6 C 0.000000 7 H 2.165693 0.000000 8 H 3.412408 4.914497 0.000000 9 H 2.167329 4.299220 2.485191 0.000000 10 H 1.085433 2.516478 4.303338 2.492573 0.000000 11 C 4.222984 4.662418 2.670700 4.538113 5.301989 12 C 3.649907 2.692905 4.666430 5.250041 4.503097 13 H 4.921160 4.955479 3.749680 5.513015 5.986161 14 H 4.876559 5.602247 2.486984 4.726398 5.935796 15 H 4.567540 3.771602 4.961338 5.933760 5.479341 16 H 4.007876 2.512440 5.607498 5.873218 4.671641 17 S 3.068078 3.641631 2.784395 3.413526 3.842397 18 O 3.703551 4.684613 3.109194 3.363894 4.230202 19 O 2.530542 2.319068 3.723027 3.790495 3.217029 11 12 13 14 15 11 C 0.000000 12 C 2.976657 0.000000 13 H 1.079302 2.746924 0.000000 14 H 1.079284 4.055210 1.799094 0.000000 15 H 2.750131 1.081173 2.149358 3.775107 0.000000 16 H 4.056849 1.080831 3.775281 5.135681 1.803253 17 S 3.650415 4.223682 4.411189 4.030611 4.821104 18 O 4.747523 5.599242 5.623277 4.891364 6.211522 19 O 3.973003 3.417200 4.514851 4.670218 4.231447 16 17 18 19 16 H 0.000000 17 S 4.862305 0.000000 18 O 6.218615 1.429666 0.000000 19 O 3.790883 1.471435 2.614460 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 0.679740 -1.554025 0.052842 2 6 0 1.560175 -0.376544 -0.179830 3 6 0 1.052009 0.913797 0.359480 4 6 0 -0.204875 0.822005 1.131349 5 6 0 -0.571597 -0.375486 1.729667 6 6 0 -0.121355 -1.598530 1.186072 7 1 0 0.884526 -2.453432 -0.530777 8 1 0 -0.622446 1.762674 1.495494 9 1 0 -1.305494 -0.387323 2.538149 10 1 0 -0.515021 -2.538856 1.558872 11 6 0 1.676668 2.086559 0.175717 12 6 0 2.731134 -0.514297 -0.816317 13 1 0 2.597783 2.193903 -0.376476 14 1 0 1.315319 3.021487 0.575957 15 1 0 3.418152 0.303096 -0.986053 16 1 0 3.087631 -1.455304 -1.210792 17 16 0 -1.398411 0.372030 -0.788547 18 8 0 -2.759732 0.485634 -0.366833 19 8 0 -0.652427 -0.838084 -1.168355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591323 0.9420637 0.8588599 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.284522113557 -2.936680871924 0.099856245381 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 2.948304348669 -0.711565529671 -0.339829002892 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.988008492242 1.726826464911 0.679319360438 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.387157495704 1.553364271203 2.137940591663 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.080161557844 -0.709566134259 3.268597443107 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.229328616146 -3.020784277045 2.241351800168 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.671511488356 -4.636314166389 -1.003022948203 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.176251558439 3.330971360490 2.826073545860 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.467026033259 -0.731935141001 4.796405638357 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.973248479113 -4.797741604242 2.945842004389 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.168443819727 3.943025973817 0.332057221033 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 C12 Shell 12 SP 6 bf 33 - 36 5.161096080889 -0.971881060822 -1.542614998767 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 H13 Shell 13 S 6 bf 37 - 37 4.909097877110 4.145875218427 -0.711436970723 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 2.485592157745 5.709782420484 1.088401090846 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 H15 Shell 15 S 6 bf 39 - 39 6.459371828884 0.572767942745 -1.863369320086 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.834777512484 -2.750126202803 -2.288065298650 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 S17 Shell 17 SPD 6 bf 41 - 49 -2.642613644902 0.703034566114 -1.490138522996 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 O18 Shell 18 SP 6 bf 50 - 53 -5.215137988170 0.917715927916 -0.693213884978 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 O19 Shell 19 SP 6 bf 54 - 57 -1.232908210290 -1.583749165765 -2.207871531850 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 347.7594119351 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:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_TS_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644067728928E-02 A.U. after 2 cycles NFock= 1 Conv=0.85D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17075 -1.10937 -1.07011 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85085 -0.77491 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61212 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52119 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13079 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16323 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26999 0.28012 Alpha virt. eigenvalues -- 0.28580 0.29141 0.32248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17075 -1.10937 -1.07011 -1.01843 -0.99499 1 1 C 1S 0.08920 -0.31011 -0.14167 0.10924 0.37114 2 1PX -0.02673 0.01369 -0.03189 -0.12447 0.05110 3 1PY 0.03925 -0.09044 -0.02807 -0.04169 0.01022 4 1PZ 0.01722 -0.04571 -0.04842 0.11696 -0.00378 5 2 C 1S 0.07711 -0.33110 -0.20282 -0.31864 0.28882 6 1PX -0.03657 0.05968 -0.00517 -0.13757 0.07028 7 1PY 0.00483 -0.00401 -0.01202 -0.08995 -0.19271 8 1PZ 0.01454 -0.03321 -0.02215 0.06769 -0.07191 9 3 C 1S 0.09584 -0.31216 -0.20575 -0.29259 -0.33510 10 1PX -0.03571 0.02287 -0.00693 -0.14016 0.05899 11 1PY -0.02631 0.06631 0.01801 -0.06305 -0.17932 12 1PZ 0.00355 -0.00083 -0.00966 0.08624 -0.06567 13 4 C 1S 0.14398 -0.26350 -0.17432 0.14110 -0.34807 14 1PX -0.01459 -0.06245 -0.03114 -0.09309 -0.05648 15 1PY -0.04762 0.08563 0.03553 -0.13502 -0.03351 16 1PZ -0.03494 0.02214 -0.00341 0.08532 0.01380 17 5 C 1S 0.13045 -0.26552 -0.16756 0.38708 -0.13400 18 1PX 0.01132 -0.06619 -0.03453 0.02422 -0.00240 19 1PY 0.01379 0.00091 -0.01110 -0.04449 -0.13038 20 1PZ -0.05633 0.08342 0.03589 -0.05444 0.00742 21 6 C 1S 0.10119 -0.27311 -0.14410 0.35303 0.16303 22 1PX -0.00172 -0.03620 -0.02182 -0.02676 0.07560 23 1PY 0.04797 -0.09256 -0.04757 0.08847 -0.04914 24 1PZ -0.02354 0.05759 0.00841 0.00740 -0.09756 25 7 H 1S 0.02156 -0.09741 -0.04477 0.02223 0.17206 26 8 H 1S 0.04677 -0.07393 -0.06401 0.03669 -0.16198 27 9 H 1S 0.03843 -0.07349 -0.05428 0.14774 -0.05680 28 10 H 1S 0.02615 -0.07594 -0.04272 0.13011 0.06589 29 11 C 1S 0.02722 -0.13588 -0.11834 -0.31360 -0.33669 30 1PX -0.01405 0.03616 0.02340 0.02109 0.08534 31 1PY -0.01844 0.07560 0.05403 0.10387 0.07287 32 1PZ 0.00299 -0.00850 -0.00913 0.00720 -0.03918 33 12 C 1S 0.01829 -0.14977 -0.12293 -0.34721 0.30606 34 1PX -0.01549 0.07820 0.04871 0.08867 -0.09074 35 1PY 0.00215 -0.00973 -0.00984 -0.04356 -0.04502 36 1PZ 0.00750 -0.04280 -0.03231 -0.05183 0.03912 37 13 H 1S 0.00720 -0.04803 -0.04422 -0.14006 -0.10424 38 14 H 1S 0.00968 -0.04319 -0.04042 -0.10478 -0.14793 39 15 H 1S 0.00557 -0.05131 -0.04642 -0.15121 0.08966 40 16 H 1S 0.00529 -0.04989 -0.04146 -0.11962 0.14040 41 17 S 1S 0.60946 0.10612 0.09998 -0.04454 -0.02021 42 1PX -0.12710 -0.26917 0.26948 0.00181 -0.05258 43 1PY -0.16406 0.07762 -0.24144 0.01686 -0.02022 44 1PZ 0.06200 0.02620 -0.14688 0.04502 -0.02513 45 1D 0 -0.04559 -0.01300 -0.01204 0.00824 -0.00665 46 1D+1 -0.04296 -0.02578 0.00201 0.00745 -0.00661 47 1D-1 0.02214 -0.00055 0.02336 -0.00652 -0.00421 48 1D+2 0.03785 0.04199 -0.05622 -0.00152 0.00711 49 1D-2 -0.05139 0.00483 -0.04217 0.00734 -0.00320 50 18 O 1S 0.46268 0.40694 -0.38586 -0.02777 0.07621 51 1PX 0.25085 0.14058 -0.09903 -0.01003 0.00908 52 1PY -0.04838 -0.00701 -0.02099 0.00249 -0.00683 53 1PZ -0.07104 -0.05437 0.01862 0.01521 -0.01368 54 19 O 1S 0.38065 -0.21647 0.61717 -0.07584 0.03559 55 1PX -0.12140 -0.03933 -0.10602 0.01916 0.03748 56 1PY 0.16575 -0.03565 0.17015 -0.03686 -0.03339 57 1PZ 0.08660 -0.05818 0.03304 0.02401 0.02381 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85085 -0.77491 -0.74983 -0.71956 1 1 C 1S -0.33714 -0.19088 0.25705 0.01045 0.12450 2 1PX 0.09982 -0.10035 0.00878 -0.02738 0.19026 3 1PY 0.07610 -0.08586 -0.18253 -0.07805 0.11417 4 1PZ -0.08859 0.09586 -0.09857 0.12716 -0.14079 5 2 C 1S 0.11437 -0.15250 -0.23522 -0.09433 0.19073 6 1PX 0.19111 0.21740 0.07346 0.05182 -0.08655 7 1PY 0.01443 0.05179 -0.27501 -0.00465 -0.16353 8 1PZ -0.09948 -0.09085 -0.11060 -0.01131 -0.00703 9 3 C 1S -0.13671 -0.13259 -0.22266 -0.01142 -0.20526 10 1PX -0.08548 0.19023 -0.12505 -0.08283 0.15205 11 1PY -0.14358 0.18820 0.25556 0.04204 -0.01524 12 1PZ 0.03767 -0.06499 0.12042 0.01191 -0.10748 13 4 C 1S 0.27439 -0.24968 0.27634 0.03110 -0.13714 14 1PX -0.11087 -0.08294 -0.11754 -0.00699 -0.19289 15 1PY -0.09732 -0.06292 0.14272 0.07556 -0.14521 16 1PZ 0.10495 0.08885 0.10136 -0.12682 0.12194 17 5 C 1S 0.29090 0.27487 -0.05406 -0.15730 0.20189 18 1PX -0.03888 -0.05564 -0.02950 0.02266 -0.10864 19 1PY 0.18133 -0.22784 0.22436 -0.04595 0.08968 20 1PZ 0.02153 0.06792 -0.00058 -0.07960 0.08437 21 6 C 1S -0.25413 0.31610 -0.10309 0.12723 -0.23288 22 1PX -0.10194 -0.13683 0.08782 0.03474 0.00724 23 1PY 0.12109 0.02044 -0.09796 -0.09380 0.15078 24 1PZ 0.15131 0.15808 -0.14992 -0.04455 0.01531 25 7 H 1S -0.14884 -0.08235 0.24119 -0.00372 0.06487 26 8 H 1S 0.11843 -0.10620 0.24490 0.03017 -0.06851 27 9 H 1S 0.15097 0.17476 -0.01388 -0.11610 0.17397 28 10 H 1S -0.12291 0.19087 -0.04565 0.08859 -0.18387 29 11 C 1S -0.31828 0.32230 0.18889 -0.03293 0.23910 30 1PX 0.02457 0.07424 -0.01265 -0.03136 0.14368 31 1PY 0.02427 0.04530 0.17900 0.01040 0.16591 32 1PZ -0.00798 -0.03196 0.03869 0.00527 -0.06513 33 12 C 1S 0.36806 0.26028 0.17633 0.10767 -0.22135 34 1PX -0.01919 0.08249 0.11023 0.07717 -0.20032 35 1PY 0.00186 0.03997 -0.12434 -0.01254 -0.03568 36 1PZ 0.01034 -0.03101 -0.08882 -0.03635 0.08844 37 13 H 1S -0.12579 0.20262 0.08859 -0.02821 0.20767 38 14 H 1S -0.14103 0.15068 0.19038 -0.00367 0.15953 39 15 H 1S 0.15700 0.17643 0.08392 0.07619 -0.19596 40 16 H 1S 0.16221 0.12232 0.18651 0.08042 -0.14876 41 17 S 1S 0.03621 -0.02963 -0.05022 0.48305 0.18344 42 1PX 0.03572 -0.03713 -0.00149 0.07594 0.00604 43 1PY 0.00530 -0.05083 0.02052 0.04415 0.00634 44 1PZ 0.02396 -0.05015 0.04850 0.00857 -0.00178 45 1D 0 0.00806 -0.00295 0.00463 0.00743 0.00293 46 1D+1 0.00346 -0.00692 0.00345 0.00858 -0.00189 47 1D-1 0.00463 0.00405 -0.00196 0.00153 -0.00406 48 1D+2 -0.00692 -0.00902 -0.00032 -0.01230 0.00126 49 1D-2 0.00057 -0.00461 0.00454 0.00296 -0.00175 50 18 O 1S -0.07642 0.00475 0.03273 -0.46372 -0.18803 51 1PX 0.00414 -0.01109 -0.01141 0.22394 0.10931 52 1PY 0.00241 -0.01337 0.00989 -0.00795 -0.01126 53 1PZ 0.01257 -0.01123 0.02392 -0.05700 -0.02900 54 19 O 1S -0.03825 0.04944 0.10081 -0.46689 -0.17060 55 1PX -0.03846 -0.07467 0.06038 -0.15662 -0.00900 56 1PY 0.04797 0.00620 -0.09029 0.24141 0.09260 57 1PZ -0.03248 -0.03576 0.01852 0.06535 0.03348 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61212 -0.60350 -0.58616 -0.54763 1 1 C 1S -0.01958 0.09426 -0.12942 -0.10200 -0.04279 2 1PX -0.13304 -0.20469 -0.04231 -0.13310 -0.05145 3 1PY 0.20433 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C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624127 Mulliken charges: 1 1 C 0.122762 2 C -0.007995 3 C 0.099426 4 C -0.349560 5 C 0.003010 6 C -0.353733 7 H 0.145133 8 H 0.171391 9 H 0.146568 10 H 0.172574 11 C -0.400740 12 C -0.327641 13 H 0.161900 14 H 0.161319 15 H 0.160332 16 H 0.158196 17 S 1.189848 18 O -0.628664 19 O -0.624127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267895 2 C -0.007995 3 C 0.099426 4 C -0.178168 5 C 0.149579 6 C -0.181159 11 C -0.077521 12 C -0.009114 17 S 1.189848 18 O -0.628664 19 O -0.624127 APT charges: 1 1 C 0.338860 2 C -0.023403 3 C 0.219045 4 C -0.612062 5 C 0.309203 6 C -0.744318 7 H 0.145216 8 H 0.185954 9 H 0.163268 10 H 0.217027 11 C -0.519244 12 C -0.398034 13 H 0.170390 14 H 0.218231 15 H 0.166720 16 H 0.215843 17 S 1.275778 18 O -0.762039 19 O -0.566463 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.484076 2 C -0.023403 3 C 0.219045 4 C -0.426108 5 C 0.472470 6 C -0.527291 11 C -0.130622 12 C -0.015472 17 S 1.275778 18 O -0.762039 19 O -0.566463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4720 Y= 0.3412 Z= 0.0834 Tot= 2.4968 N-N= 3.477594119351D+02 E-N=-6.237463195953D+02 KE=-3.449014108841D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170746 -0.928010 2 O -1.109374 -1.039627 3 O -1.070108 -0.910623 4 O -1.018429 -1.022802 5 O -0.994991 -1.003387 6 O -0.902405 -0.909164 7 O -0.850847 -0.862406 8 O -0.774915 -0.775799 9 O -0.749833 -0.639425 10 O -0.719563 -0.713602 11 O -0.636355 -0.628318 12 O -0.612123 -0.580062 13 O -0.603502 -0.608322 14 O -0.586158 -0.493917 15 O -0.547635 -0.401811 16 O -0.543867 -0.468374 17 O -0.528231 -0.520677 18 O -0.521188 -0.435148 19 O -0.514935 -0.520536 20 O -0.494122 -0.478171 21 O -0.473595 -0.384996 22 O -0.457189 -0.441299 23 O -0.444283 -0.383625 24 O -0.437598 -0.394245 25 O -0.426623 -0.333438 26 O -0.405895 -0.387270 27 O -0.375554 -0.363669 28 O -0.350530 -0.278915 29 O -0.314148 -0.337434 30 V -0.032858 -0.297208 31 V -0.015020 -0.161446 32 V 0.014980 -0.156303 33 V 0.024357 -0.268753 34 V 0.047545 -0.207671 35 V 0.079110 -0.202522 36 V 0.097073 -0.079921 37 V 0.130786 -0.220406 38 V 0.134654 -0.223525 39 V 0.148246 -0.239212 40 V 0.163234 -0.183431 41 V 0.169342 -0.213318 42 V 0.184624 -0.243092 43 V 0.193214 -0.210279 44 V 0.202723 -0.185520 45 V 0.207499 -0.241326 46 V 0.209046 -0.240923 47 V 0.211134 -0.227794 48 V 0.215967 -0.239349 49 V 0.219401 -0.240675 50 V 0.221912 -0.234913 51 V 0.226229 -0.247093 52 V 0.233678 -0.249040 53 V 0.269992 -0.070474 54 V 0.280118 -0.125984 55 V 0.285803 -0.105889 56 V 0.291413 -0.109237 57 V 0.322477 -0.042690 Total kinetic energy from orbitals=-3.449014108841D+01 Exact polarizability: 120.758 -11.407 119.319 -18.433 3.482 76.830 Approx polarizability: 95.268 -15.567 98.073 -20.923 3.370 65.961 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 --- -453.2967 -2.2974 -1.5084 -0.4196 0.2046 0.2718 Low frequencies --- 0.6146 57.3834 91.8672 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2301778 41.3986723 34.4070493 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 -- -453.2967 57.3834 91.8672 Red. masses -- 9.1951 3.7857 7.4141 Frc consts -- 1.1132 0.0073 0.0369 IR Inten -- 35.4967 0.1067 6.8361 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.17 0.37 0.02 0.01 0.08 -0.03 0.05 -0.01 2 6 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 -0.01 0.01 3 6 0.01 -0.02 0.02 0.02 0.01 0.06 0.10 0.02 -0.01 4 6 0.20 0.01 0.32 -0.04 0.04 -0.03 0.03 0.11 -0.11 5 6 0.00 0.08 0.01 -0.03 0.06 0.01 -0.06 0.15 -0.10 6 6 0.07 -0.05 -0.04 0.02 0.04 0.08 -0.10 0.11 -0.06 7 1 0.28 -0.10 0.24 0.05 -0.03 0.14 -0.07 0.03 0.00 8 1 0.11 0.04 0.14 -0.07 0.05 -0.09 0.06 0.15 -0.15 9 1 -0.19 -0.05 -0.16 -0.06 0.08 -0.02 -0.10 0.20 -0.13 10 1 -0.24 0.03 -0.12 0.06 0.05 0.14 -0.18 0.14 -0.07 11 6 -0.01 -0.01 -0.02 0.14 -0.02 0.25 0.25 -0.04 0.13 12 6 0.00 0.02 -0.02 -0.16 0.07 -0.27 0.06 -0.09 0.06 13 1 -0.05 0.00 -0.08 0.20 -0.03 0.35 0.33 -0.12 0.24 14 1 0.01 -0.01 0.01 0.18 -0.04 0.32 0.32 -0.02 0.13 15 1 -0.08 0.05 -0.14 -0.22 0.09 -0.40 0.11 -0.13 0.07 16 1 0.04 0.02 0.03 -0.21 0.08 -0.34 0.01 -0.12 0.08 17 16 -0.09 -0.04 -0.11 0.02 -0.05 -0.04 -0.11 0.01 0.00 18 8 -0.02 0.04 -0.02 0.01 0.01 -0.08 -0.09 -0.41 0.20 19 8 -0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 0.16 -0.13 4 5 6 A A A Frequencies -- 145.7586 175.7433 223.0254 Red. masses -- 6.3134 10.7333 5.6748 Frc consts -- 0.0790 0.1953 0.1663 IR Inten -- 4.2273 6.3143 16.4693 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 2 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 3 6 0.04 0.03 -0.05 -0.06 0.03 0.00 0.04 0.09 0.09 4 6 -0.01 0.01 -0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 5 6 0.07 0.01 -0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 6 6 0.13 0.02 -0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 7 1 0.06 0.05 -0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 8 1 -0.07 0.01 -0.19 -0.16 0.02 -0.15 0.23 0.07 0.35 9 1 0.08 0.00 -0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 10 1 0.19 0.01 -0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 11 6 0.15 0.01 0.17 -0.10 0.05 0.01 0.05 0.07 0.00 12 6 0.19 0.03 0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 13 1 0.23 0.01 0.30 -0.08 0.08 0.06 -0.06 0.05 -0.19 14 1 0.16 -0.01 0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 15 1 0.24 0.02 0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 16 1 0.26 0.03 0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 17 16 -0.14 -0.10 -0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 18 8 -0.09 0.22 0.04 0.34 0.12 0.55 0.06 -0.06 -0.05 19 8 -0.23 -0.17 0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 7 8 9 A A A Frequencies -- 261.7322 307.3321 329.2917 Red. masses -- 4.4655 12.7265 2.6945 Frc consts -- 0.1802 0.7082 0.1721 IR Inten -- 0.1909 57.3989 7.5006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 0.04 0.04 0.01 2 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 0.06 0.03 -0.01 3 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 0.07 0.04 -0.01 4 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 0.04 0.00 -0.02 5 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 -0.02 0.01 -0.05 6 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 0.01 -0.04 7 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 0.06 0.03 0.01 8 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 0.05 0.00 -0.01 9 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 -0.07 0.02 -0.10 10 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 -0.04 0.01 -0.08 11 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 -0.14 0.17 0.10 12 6 -0.04 -0.10 0.08 0.04 0.16 0.05 0.01 -0.24 -0.05 13 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 -0.15 0.43 0.15 14 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 -0.37 0.05 0.18 15 1 0.02 -0.15 0.10 -0.06 0.27 0.15 0.18 -0.42 -0.17 16 1 -0.05 -0.15 0.18 0.20 0.23 0.03 -0.22 -0.36 0.03 17 16 0.01 0.08 -0.14 0.18 0.30 -0.02 0.03 0.01 0.04 18 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 -0.03 -0.02 19 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 -0.06 -0.03 0.01 10 11 12 A A A Frequencies -- 340.0966 402.0371 429.1091 Red. masses -- 11.7714 2.5723 3.0367 Frc consts -- 0.8022 0.2450 0.3294 IR Inten -- 82.0425 0.1822 7.8585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 2 6 0.16 0.00 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 3 6 0.15 -0.03 0.21 -0.03 0.12 0.08 0.11 -0.04 0.19 4 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 5 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 6 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 7 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 8 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 9 1 -0.17 -0.11 -0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 10 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 11 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 12 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 13 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 14 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.08 -0.50 15 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 16 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 17 16 -0.19 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 18 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 19 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 13 14 15 A A A Frequencies -- 454.9038 492.4355 550.1843 Red. masses -- 2.7980 3.6334 3.5539 Frc consts -- 0.3411 0.5191 0.6338 IR Inten -- 7.3045 3.6257 2.4701 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.06 0.12 0.14 -0.01 -0.09 0.18 0.11 2 6 -0.03 0.05 0.13 0.12 0.09 -0.05 0.09 0.06 -0.03 3 6 -0.03 0.13 -0.06 -0.18 -0.05 0.01 0.08 0.04 -0.04 4 6 -0.03 -0.03 -0.09 -0.17 0.01 0.08 0.05 -0.20 -0.06 5 6 0.17 -0.06 0.02 -0.04 0.01 0.15 -0.11 -0.11 0.12 6 6 -0.13 -0.12 -0.10 -0.02 0.14 -0.12 -0.10 -0.07 0.14 7 1 0.16 0.03 0.00 0.14 0.10 0.03 -0.12 0.18 0.07 8 1 -0.10 -0.09 -0.01 -0.14 0.03 0.06 0.04 -0.19 -0.08 9 1 0.41 -0.01 0.24 0.12 -0.12 0.29 -0.14 0.05 0.08 10 1 -0.40 -0.08 -0.29 -0.13 0.08 -0.35 0.00 -0.15 0.02 11 6 0.08 0.08 -0.01 -0.02 -0.16 0.00 0.07 0.06 -0.03 12 6 -0.10 -0.01 0.03 0.11 -0.08 -0.07 0.10 0.03 -0.04 13 1 0.23 -0.05 0.19 0.04 -0.41 0.03 -0.11 0.11 -0.33 14 1 0.07 0.15 -0.20 0.16 -0.05 -0.11 0.26 0.01 0.26 15 1 -0.17 -0.02 -0.27 0.20 -0.21 -0.30 -0.07 0.09 -0.40 16 1 -0.10 -0.09 0.22 -0.02 -0.22 0.12 0.27 -0.06 0.32 17 16 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 18 8 0.00 0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 19 8 0.01 0.00 0.04 -0.02 -0.02 0.03 -0.04 -0.02 -0.10 16 17 18 A A A Frequencies -- 599.2481 604.6264 721.5754 Red. masses -- 1.1493 1.4052 3.4743 Frc consts -- 0.2432 0.3027 1.0658 IR Inten -- 6.5010 4.0163 4.1145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.03 0.01 0.03 0.06 -0.05 0.05 -0.01 2 6 0.01 -0.01 0.00 -0.02 0.04 -0.09 0.16 -0.05 0.26 3 6 -0.02 0.00 -0.04 -0.02 0.02 -0.08 -0.18 0.03 -0.26 4 6 0.04 0.00 0.06 0.02 -0.06 0.00 0.03 0.05 0.06 5 6 -0.04 -0.01 -0.02 -0.04 -0.03 0.04 0.00 0.00 -0.07 6 6 0.03 0.00 0.02 -0.05 -0.03 0.03 0.03 -0.04 0.05 7 1 -0.08 0.03 -0.06 0.10 -0.02 0.16 -0.25 0.17 -0.26 8 1 0.12 0.00 0.14 0.08 -0.06 0.08 0.23 0.03 0.33 9 1 -0.09 -0.02 -0.07 -0.01 0.02 0.06 -0.04 0.00 -0.10 10 1 0.11 -0.02 0.07 -0.03 -0.05 -0.01 0.06 -0.04 0.08 11 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 -0.03 0.03 12 6 0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 -0.04 13 1 0.31 -0.08 0.51 0.22 -0.04 0.30 -0.04 -0.01 -0.02 14 1 -0.30 0.08 -0.45 -0.12 0.06 -0.24 0.21 -0.10 0.39 15 1 -0.16 0.08 -0.30 0.32 -0.12 0.54 0.07 -0.03 0.03 16 1 0.18 -0.06 0.30 -0.22 0.11 -0.47 -0.21 0.08 -0.41 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 19 20 21 A A A Frequencies -- 783.7501 824.2776 840.9383 Red. masses -- 1.3361 5.2221 3.0413 Frc consts -- 0.4836 2.0905 1.2672 IR Inten -- 115.7007 0.1222 1.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.09 0.10 0.14 0.04 0.18 0.03 2 6 0.01 0.01 0.02 0.04 0.08 -0.15 -0.09 0.11 0.05 3 6 0.01 -0.01 0.02 -0.04 -0.04 0.15 0.02 -0.15 -0.03 4 6 0.00 0.02 -0.01 -0.06 0.21 0.02 0.12 -0.06 -0.09 5 6 -0.03 -0.01 -0.04 0.19 0.01 -0.24 0.06 0.02 -0.04 6 6 -0.06 0.02 -0.03 -0.11 -0.27 0.13 0.05 0.02 0.01 7 1 0.40 -0.14 0.34 -0.16 0.19 -0.04 0.21 0.22 0.02 8 1 0.31 0.01 0.36 -0.03 0.12 0.25 0.31 0.02 -0.04 9 1 0.32 0.04 0.28 0.27 0.14 -0.14 -0.07 0.14 -0.16 10 1 0.41 -0.04 0.31 -0.25 -0.16 0.19 -0.14 -0.01 -0.29 11 6 0.00 -0.01 0.00 -0.09 -0.08 0.04 -0.04 -0.18 -0.01 12 6 0.00 0.00 0.01 0.14 0.02 -0.06 -0.13 0.07 0.09 13 1 -0.04 0.01 -0.05 -0.11 -0.30 -0.06 -0.06 0.08 0.05 14 1 -0.01 -0.02 0.02 0.02 0.02 -0.13 -0.33 -0.33 0.12 15 1 -0.02 0.00 -0.06 0.29 -0.12 -0.08 0.01 -0.10 -0.02 16 1 -0.01 -0.01 0.02 0.08 -0.07 0.06 -0.40 -0.10 0.21 17 16 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 -0.05 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.03 -0.07 -0.06 0.00 -0.01 -0.02 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 863.6145 920.2067 945.9308 Red. masses -- 2.6217 1.4092 1.5571 Frc consts -- 1.1520 0.7031 0.8209 IR Inten -- 4.6660 4.4280 7.6709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 2 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 3 6 0.01 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 4 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 5 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 6 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 -0.02 0.02 0.01 7 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 8 1 -0.05 0.01 -0.18 0.47 -0.01 0.55 0.16 -0.01 0.05 9 1 0.34 0.07 0.31 0.27 0.01 0.27 -0.03 0.10 0.02 10 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 11 6 0.00 -0.03 -0.01 0.01 0.02 0.01 -0.02 0.01 0.02 12 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 13 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 14 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 15 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 16 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 17 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 19 8 -0.11 0.18 0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 950.0970 981.7864 988.0743 Red. masses -- 1.5578 1.6255 1.5651 Frc consts -- 0.8285 0.9231 0.9003 IR Inten -- 3.4865 13.3363 44.1838 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 2 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 3 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 5 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 6 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 7 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 8 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.20 0.01 -0.28 9 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 10 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 11 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 12 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 13 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 14 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 15 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 16 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 17 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 18 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 19 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 28 29 30 A A A Frequencies -- 1026.0090 1039.1492 1137.2975 Red. masses -- 1.3821 1.3604 1.5415 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.0963 115.9971 13.2770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 2 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 3 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 4 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 7 1 0.03 0.00 0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 8 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 9 1 0.03 0.01 0.03 0.01 0.00 0.01 -0.10 0.14 0.06 10 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 11 6 0.08 -0.02 0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 12 6 -0.02 0.01 -0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 13 1 -0.34 0.08 -0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 14 1 -0.33 0.11 -0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 15 1 0.10 -0.04 0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 16 1 0.09 -0.04 0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 31 32 33 A A A Frequencies -- 1146.7262 1160.6196 1182.5646 Red. masses -- 1.4843 11.2172 1.0783 Frc consts -- 1.1500 8.9025 0.8885 IR Inten -- 40.7441 201.1200 2.6754 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.05 -0.09 0.00 -0.05 0.02 -0.01 -0.02 2 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 3 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 4 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 5 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 6 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 7 1 0.30 0.16 -0.28 0.33 0.07 0.00 -0.15 -0.14 0.11 8 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 9 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 10 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 11 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 13 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 14 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 15 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 16 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 17 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 18 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 19 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5123 1305.5568 1328.9164 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2668 1.3394 1.2954 IR Inten -- 0.2993 15.3149 17.5515 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 2 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.04 -0.07 0.01 3 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.04 4 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.04 0.00 5 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.03 6 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 7 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 0.10 0.11 -0.07 8 1 0.47 0.33 -0.39 0.11 0.12 -0.10 0.12 0.05 -0.10 9 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 0.03 -0.01 -0.03 10 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 0.03 0.01 -0.03 11 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 12 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 13 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 0.50 0.10 14 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 0.32 0.18 -0.17 15 1 -0.07 0.06 0.05 -0.18 0.19 0.13 0.33 -0.35 -0.25 16 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 0.36 0.22 -0.14 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2618 1371.2568 1435.2425 Red. masses -- 1.3859 2.4106 4.2093 Frc consts -- 1.4755 2.6707 5.1087 IR Inten -- 5.1334 31.9834 6.5484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 0.16 0.13 -0.15 2 6 0.04 0.06 -0.01 0.02 0.22 0.04 -0.03 -0.13 -0.01 3 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 -0.11 0.06 0.07 4 6 0.06 0.00 -0.04 -0.03 0.06 0.01 0.19 0.13 -0.17 5 6 0.00 0.04 -0.01 -0.03 0.02 0.04 -0.13 0.12 0.16 6 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 -0.23 0.00 7 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 -0.19 -0.21 0.19 8 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 -0.26 -0.19 0.27 9 1 0.02 -0.29 0.00 -0.03 0.03 0.03 -0.08 -0.44 0.14 10 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 -0.24 0.04 0.32 11 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 -0.01 -0.03 0.00 12 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 -0.01 0.01 0.01 13 1 -0.03 0.45 0.10 -0.04 0.18 0.05 -0.03 0.12 0.04 14 1 0.32 0.15 -0.17 0.39 0.19 -0.19 0.01 0.00 -0.01 15 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 0.05 -0.08 -0.05 16 1 -0.31 -0.21 0.12 0.37 0.24 -0.13 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -- 1500.0355 1605.0318 1763.8573 Red. masses -- 10.2241 8.7258 9.9426 Frc consts -- 13.5544 13.2441 18.2254 IR Inten -- 258.4813 48.7518 7.7473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 0.02 0.22 -0.26 -0.06 0.29 0.00 -0.02 0.00 2 6 0.03 0.01 0.00 -0.01 0.04 0.01 0.26 -0.10 -0.16 3 6 0.00 0.04 0.03 -0.03 0.03 0.02 0.27 0.57 -0.07 4 6 -0.11 -0.29 0.03 0.18 0.34 -0.19 -0.05 -0.02 0.04 5 6 -0.04 0.52 0.01 -0.11 -0.39 0.17 -0.01 -0.02 0.00 6 6 0.29 -0.28 -0.39 0.23 0.04 -0.31 -0.02 0.01 0.02 7 1 -0.12 0.01 0.22 0.04 0.18 0.02 0.06 0.00 -0.04 8 1 0.02 -0.20 0.17 -0.12 0.08 0.08 0.09 0.08 -0.06 9 1 0.06 0.09 0.05 -0.12 0.30 0.09 0.00 0.01 0.03 10 1 0.10 0.01 0.01 -0.09 0.28 0.18 0.00 -0.01 0.01 11 6 0.02 -0.01 -0.02 -0.04 -0.06 0.01 -0.23 -0.43 0.06 12 6 0.03 0.00 -0.02 0.06 0.00 -0.03 -0.21 0.03 0.11 13 1 0.01 0.05 -0.02 -0.05 0.03 0.03 -0.22 -0.01 0.13 14 1 -0.02 -0.03 0.03 0.03 -0.02 -0.02 0.08 -0.23 -0.09 15 1 -0.02 0.04 0.02 0.02 0.05 0.02 -0.07 -0.10 0.02 16 1 0.00 -0.02 0.01 0.00 -0.03 -0.01 -0.07 0.09 0.05 17 16 -0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.08 -0.08 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2217 2723.4252 2729.5749 Red. masses -- 9.8052 1.0945 1.0945 Frc consts -- 18.0626 4.7830 4.8046 IR Inten -- 6.9684 37.0818 41.5803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 -0.01 0.00 8 1 -0.05 0.00 0.03 -0.01 0.02 0.01 0.06 -0.14 -0.05 9 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.05 10 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 11 6 0.12 0.21 -0.04 -0.01 0.00 0.00 0.06 -0.04 -0.05 12 6 -0.44 0.05 0.24 0.02 0.08 0.01 0.00 0.01 0.00 13 1 0.11 0.01 -0.07 0.06 0.01 -0.04 -0.61 -0.12 0.35 14 1 -0.08 0.09 0.07 0.02 -0.06 -0.02 -0.19 0.60 0.23 15 1 -0.16 -0.22 0.04 -0.48 -0.51 0.13 -0.05 -0.05 0.01 16 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 0.03 -0.06 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1210 2739.2933 2750.1085 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7331 4.7824 IR Inten -- 101.5880 34.8925 135.0788 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 5 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.18 0.79 0.51 -0.03 0.13 0.09 0.01 -0.05 -0.03 8 1 -0.06 0.12 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 9 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 10 1 -0.06 -0.14 0.06 0.04 0.08 -0.04 0.07 0.18 -0.07 11 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 14 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 15 1 0.09 0.10 -0.03 0.01 0.01 0.00 -0.01 -0.01 0.00 16 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -- 2769.2613 2780.3049 2790.1372 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8554 4.8043 4.8355 IR Inten -- 205.4636 217.5497 151.8082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 7 1 -0.03 0.12 0.08 0.01 -0.04 -0.02 0.01 -0.03 -0.02 8 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 9 1 0.13 0.00 -0.15 -0.01 0.00 0.01 -0.03 0.00 0.03 10 1 0.34 0.82 -0.33 -0.04 -0.09 0.04 -0.02 -0.06 0.02 11 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 0.01 12 6 -0.01 0.00 0.00 -0.05 0.01 0.03 -0.02 0.00 0.01 13 1 0.03 0.00 -0.02 -0.23 -0.03 0.14 0.53 0.06 -0.32 14 1 -0.01 0.02 0.01 0.10 -0.26 -0.11 -0.22 0.58 0.25 15 1 0.06 0.08 -0.02 0.39 0.46 -0.10 0.17 0.20 -0.04 16 1 0.03 -0.09 -0.04 0.22 -0.58 -0.24 0.10 -0.25 -0.11 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 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 -- 1157.529221915.731522101.32190 X 0.99861 0.02358 -0.04715 Y -0.02256 0.99950 0.02196 Z 0.04765 -0.02087 0.99865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07483 0.04521 0.04122 Rotational constants (GHZ): 1.55913 0.94206 0.85886 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.4 (Joules/Mol) 82.43270 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.18 209.71 252.86 320.88 (Kelvin) 376.57 442.18 473.78 489.32 578.44 617.39 654.50 708.50 791.59 862.18 869.92 1038.18 1127.64 1185.95 1209.92 1242.55 1323.97 1360.98 1366.98 1412.57 1421.62 1476.20 1495.10 1636.32 1649.88 1669.87 1701.44 1790.57 1878.40 1912.01 1934.09 1972.93 2064.99 2158.21 2309.28 2537.79 2544.07 3918.40 3927.24 3936.66 3941.23 3956.79 3984.34 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095628 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.777 27.533 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.620 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.373 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103290D-43 -43.985943 -101.281377 Total V=0 0.273887D+17 16.437572 37.848908 Vib (Bot) 0.156141D-57 -57.806483 -133.104347 Vib (Bot) 1 0.359972D+01 0.556269 1.280856 Vib (Bot) 2 0.223733D+01 0.349731 0.805285 Vib (Bot) 3 0.139281D+01 0.143892 0.331323 Vib (Bot) 4 0.114452D+01 0.058625 0.134990 Vib (Bot) 5 0.885780D+00 -0.052674 -0.121286 Vib (Bot) 6 0.741467D+00 -0.129908 -0.299124 Vib (Bot) 7 0.616222D+00 -0.210263 -0.484149 Vib (Bot) 8 0.567666D+00 -0.245907 -0.566223 Vib (Bot) 9 0.545944D+00 -0.262852 -0.605239 Vib (Bot) 10 0.442671D+00 -0.353919 -0.814928 Vib (Bot) 11 0.406330D+00 -0.391121 -0.900590 Vib (Bot) 12 0.375471D+00 -0.425424 -0.979575 Vib (Bot) 13 0.335990D+00 -0.473674 -1.090675 Vib (Bot) 14 0.285186D+00 -0.544872 -1.254614 Vib (Bot) 15 0.249371D+00 -0.603154 -1.388813 Vib (Bot) 16 0.245786D+00 -0.609443 -1.403293 Vib (V=0) 0.414030D+03 2.617032 6.025938 Vib (V=0) 1 0.413428D+01 0.616400 1.419313 Vib (V=0) 2 0.279252D+01 0.445997 1.026945 Vib (V=0) 3 0.197984D+01 0.296629 0.683015 Vib (V=0) 4 0.174897D+01 0.242783 0.559030 Vib (V=0) 5 0.151716D+01 0.181030 0.416838 Vib (V=0) 6 0.139430D+01 0.144356 0.332393 Vib (V=0) 7 0.129355D+01 0.111785 0.257394 Vib (V=0) 8 0.125647D+01 0.099152 0.228305 Vib (V=0) 9 0.124031D+01 0.093529 0.215359 Vib (V=0) 10 0.116780D+01 0.067369 0.155122 Vib (V=0) 11 0.114429D+01 0.058534 0.134781 Vib (V=0) 12 0.112528D+01 0.051262 0.118034 Vib (V=0) 13 0.110240D+01 0.042340 0.097492 Vib (V=0) 14 0.107561D+01 0.031656 0.072891 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105715D+01 0.024135 0.055572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772727D+06 5.888026 13.557681 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032215 -0.000005950 0.000006328 2 6 -0.000021206 -0.000005184 0.000018153 3 6 0.000012471 0.000000439 -0.000015249 4 6 -0.000015492 0.000037319 -0.000000774 5 6 -0.000004238 -0.000051678 0.000026847 6 6 0.000005053 0.000010618 0.000002161 7 1 -0.000006104 0.000010925 -0.000002841 8 1 0.000004541 0.000007059 0.000009053 9 1 -0.000003033 -0.000002504 -0.000000617 10 1 -0.000007634 -0.000000740 -0.000004465 11 6 -0.000002070 -0.000000938 -0.000001855 12 6 -0.000001544 0.000001377 -0.000006415 13 1 0.000000257 0.000000283 -0.000000415 14 1 -0.000000124 0.000000509 -0.000000055 15 1 0.000000091 -0.000000006 -0.000000554 16 1 0.000000207 -0.000000081 -0.000000150 17 16 0.000003085 0.000024387 -0.000054800 18 8 0.000009224 0.000001119 0.000023835 19 8 -0.000005699 -0.000026954 0.000001812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054800 RMS 0.000015093 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052967 RMS 0.000013716 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 --- -0.06415 0.00216 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06068 0.07776 0.07984 0.08517 0.08589 Eigenvalues --- 0.09253 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18471 0.22913 0.25904 0.26378 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28704 0.36838 0.37731 0.39063 0.45017 Eigenvalues --- 0.49936 0.53996 0.61812 0.75673 0.76880 Eigenvalues --- 0.83726 Eigenvectors required to have negative eigenvalues: R4 R19 D32 D24 D33 1 -0.77747 0.21963 -0.18905 0.18256 -0.16068 R11 R9 D7 R2 D1 1 -0.15873 0.15181 0.14975 0.14613 -0.14251 Angle between quadratic step and forces= 60.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034909 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81294 -0.00001 0.00000 -0.00003 -0.00003 2.81291 R2 2.62389 0.00001 0.00000 0.00004 0.00004 2.62393 R3 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R4 3.67335 0.00001 0.00000 -0.00030 -0.00030 3.67305 R5 2.81187 0.00001 0.00000 -0.00002 -0.00002 2.81185 R6 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R7 2.79268 0.00002 0.00000 0.00002 0.00002 2.79270 R8 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R9 2.62288 0.00004 0.00000 0.00012 0.00012 2.62300 R10 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R11 2.66850 -0.00001 0.00000 -0.00007 -0.00007 2.66843 R12 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R13 2.05117 0.00000 0.00000 0.00001 0.00001 2.05119 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.70168 0.00000 0.00000 0.00003 0.00003 2.70171 R19 2.78061 0.00001 0.00000 0.00012 0.00012 2.78073 A1 2.08768 -0.00001 0.00000 0.00002 0.00002 2.08770 A2 2.04569 0.00002 0.00000 0.00000 0.00000 2.04569 A3 1.58661 -0.00002 0.00000 0.00012 0.00012 1.58672 A4 2.11554 -0.00001 0.00000 0.00002 0.00002 2.11557 A5 1.70030 0.00003 0.00000 -0.00006 -0.00006 1.70025 A6 1.66710 -0.00002 0.00000 -0.00019 -0.00019 1.66690 A7 2.01231 0.00000 0.00000 0.00006 0.00006 2.01237 A8 2.10579 0.00000 0.00000 -0.00003 -0.00003 2.10576 A9 2.16493 0.00000 0.00000 -0.00003 -0.00003 2.16491 A10 2.01075 0.00001 0.00000 -0.00003 -0.00003 2.01072 A11 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A12 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A13 2.09839 -0.00001 0.00000 -0.00001 -0.00001 2.09838 A14 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A15 2.09273 0.00001 0.00000 -0.00004 -0.00004 2.09269 A16 2.09101 -0.00001 0.00000 0.00000 0.00000 2.09101 A17 2.10144 0.00001 0.00000 -0.00003 -0.00003 2.10142 A18 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A19 2.06051 0.00002 0.00000 0.00001 0.00001 2.06052 A20 2.11452 -0.00001 0.00000 -0.00004 -0.00004 2.11449 A21 2.09725 -0.00001 0.00000 0.00000 0.00000 2.09725 A22 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A23 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24494 0.00001 0.00000 -0.00008 -0.00008 2.24486 A29 2.08080 0.00001 0.00000 -0.00003 -0.00003 2.08077 D1 -0.53487 0.00000 0.00000 0.00017 0.00017 -0.53469 D2 2.58925 0.00000 0.00000 0.00041 0.00041 2.58967 D3 2.88147 0.00000 0.00000 0.00002 0.00002 2.88149 D4 -0.27760 0.00000 0.00000 0.00026 0.00026 -0.27734 D5 1.19415 0.00003 0.00000 0.00018 0.00018 1.19433 D6 -1.96492 0.00003 0.00000 0.00042 0.00042 -1.96450 D7 0.51199 -0.00001 0.00000 -0.00010 -0.00010 0.51189 D8 -2.78749 0.00000 0.00000 -0.00029 -0.00029 -2.78777 D9 -2.91559 0.00000 0.00000 0.00006 0.00006 -2.91553 D10 0.06812 0.00000 0.00000 -0.00013 -0.00013 0.06798 D11 -1.15131 0.00000 0.00000 -0.00020 -0.00020 -1.15151 D12 1.83240 0.00000 0.00000 -0.00039 -0.00039 1.83201 D13 -1.19773 0.00004 0.00000 0.00089 0.00089 -1.19683 D14 0.89721 0.00004 0.00000 0.00093 0.00093 0.89814 D15 3.03558 0.00003 0.00000 0.00090 0.00090 3.03648 D16 0.07326 0.00001 0.00000 -0.00017 -0.00017 0.07309 D17 -3.07350 0.00000 0.00000 -0.00007 -0.00007 -3.07357 D18 -3.05020 0.00001 0.00000 -0.00042 -0.00042 -3.05061 D19 0.08623 0.00000 0.00000 -0.00032 -0.00032 0.08592 D20 -3.11124 0.00000 0.00000 -0.00014 -0.00014 -3.11138 D21 0.02727 0.00000 0.00000 -0.00017 -0.00017 0.02709 D22 0.01129 0.00000 0.00000 0.00012 0.00012 0.01140 D23 -3.13339 0.00000 0.00000 0.00009 0.00009 -3.13331 D24 0.41266 -0.00001 0.00000 0.00009 0.00009 0.41275 D25 -3.09133 -0.00001 0.00000 -0.00007 -0.00007 -3.09140 D26 -2.72387 0.00000 0.00000 -0.00001 -0.00001 -2.72388 D27 0.05532 0.00000 0.00000 -0.00017 -0.00017 0.05515 D28 -0.00047 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D29 -3.12878 0.00000 0.00000 -0.00003 -0.00003 -3.12882 D30 3.13565 0.00000 0.00000 0.00006 0.00006 3.13571 D31 0.00733 0.00000 0.00000 0.00007 0.00007 0.00740 D32 -0.46924 0.00000 0.00000 0.00000 0.00000 -0.46924 D33 2.80831 0.00001 0.00000 0.00008 0.00008 2.80839 D34 3.04711 0.00000 0.00000 0.00015 0.00015 3.04726 D35 0.04147 0.00001 0.00000 0.00024 0.00024 0.04170 D36 -0.00406 0.00001 0.00000 0.00000 0.00000 -0.00406 D37 -2.98939 0.00001 0.00000 0.00019 0.00019 -2.98920 D38 3.00304 0.00000 0.00000 -0.00008 -0.00008 3.00296 D39 0.01771 0.00000 0.00000 0.00011 0.00011 0.01782 D40 -1.85592 0.00005 0.00000 0.00004 0.00004 -1.85587 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001442 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-6.257631D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3885 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,19) 1.9439 -DE/DX = 0.0 ! ! R5 R(2,3) 1.488 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3399 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4778 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.388 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0917 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4121 -DE/DX = 0.0 ! ! R12 R(5,9) 1.092 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0854 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0812 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0808 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4714 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6154 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.2095 -DE/DX = 0.0 ! ! A3 A(2,1,19) 90.9058 -DE/DX = 0.0 ! ! A4 A(6,1,7) 121.2117 -DE/DX = 0.0 ! ! A5 A(6,1,19) 97.4202 -DE/DX = 0.0 ! ! A6 A(7,1,19) 95.5177 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2971 -DE/DX = 0.0 ! ! A8 A(1,2,12) 120.653 -DE/DX = 0.0 ! ! A9 A(3,2,12) 124.0416 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2077 -DE/DX = 0.0 ! ! A11 A(2,3,11) 123.3309 -DE/DX = 0.0 ! ! A12 A(4,3,11) 121.4608 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2288 -DE/DX = 0.0 ! ! A14 A(3,4,8) 116.4877 -DE/DX = 0.0 ! ! A15 A(5,4,8) 119.9044 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.806 -DE/DX = 0.0 ! ! A17 A(4,5,9) 120.4039 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.3352 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0586 -DE/DX = 0.0 ! ! A20 A(1,6,10) 121.1533 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.1637 -DE/DX = 0.0 ! ! A22 A(3,11,13) 123.6742 -DE/DX = 0.0 ! ! A23 A(3,11,14) 123.4105 -DE/DX = 0.0 ! ! A24 A(13,11,14) 112.9115 -DE/DX = 0.0 ! ! A25 A(2,12,15) 123.5169 -DE/DX = 0.0 ! ! A26 A(2,12,16) 123.4455 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.0374 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6257 -DE/DX = 0.0 ! ! A29 A(1,19,17) 119.2212 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.6456 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 148.3533 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.0959 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) -15.9053 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 68.4196 -DE/DX = 0.0 ! ! D6 D(19,1,2,12) -112.5815 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 29.3349 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -159.7112 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -167.0511 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 3.9028 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) -65.965 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) 104.9889 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) -68.6248 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) 51.4064 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) 173.9262 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 4.1973 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -176.0985 -DE/DX = 0.0 ! ! D18 D(12,2,3,4) -174.7633 -DE/DX = 0.0 ! ! D19 D(12,2,3,11) 4.9408 -DE/DX = 0.0 ! ! D20 D(1,2,12,15) -178.261 -DE/DX = 0.0 ! ! D21 D(1,2,12,16) 1.5622 -DE/DX = 0.0 ! ! D22 D(3,2,12,15) 0.6467 -DE/DX = 0.0 ! ! D23 D(3,2,12,16) -179.5301 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 23.6438 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) -177.1202 -DE/DX = 0.0 ! ! D26 D(11,3,4,5) -156.0664 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) 3.1696 -DE/DX = 0.0 ! ! D28 D(2,3,11,13) -0.0267 -DE/DX = 0.0 ! ! D29 D(2,3,11,14) -179.2662 -DE/DX = 0.0 ! ! D30 D(4,3,11,13) 179.6595 -DE/DX = 0.0 ! ! D31 D(4,3,11,14) 0.4201 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -26.8852 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) 160.9042 -DE/DX = 0.0 ! ! D34 D(8,4,5,6) 174.5864 -DE/DX = 0.0 ! ! D35 D(8,4,5,9) 2.3759 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -0.2326 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -171.2794 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) 172.0614 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) 1.0146 -DE/DX = 0.0 ! ! D40 D(18,17,19,1) -106.3361 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|JHT114|07-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.2432412848,-0.1845462898,-0.040507307|C,0 .6225066712,1.0060850347,-0.2610528655|C,0.1117185165,2.2792045899,0.3 154294936|C,-1.1312716576,2.1583434917,1.105576579|C,-1.4771357153,0.9 443765043,1.6827391174|C,-1.0249429892,-0.2619154763,1.1044392295|H,-0 .0400556498,-1.0687154223,-0.6475013259|H,-1.5512274688,3.0866622521,1 .4976047842|H,-2.1973479837,0.9075573883,2.5026937779|H,-1.4038245644, -1.2140059741,1.4624009244|C,0.722592284,3.4616157085,0.1478678606|C,1 .783917237,0.8936329,-0.9196243526|H,1.633386101,3.5899492298,-0.41682 41089|H,0.3594997493,4.3839173629,0.5749251374|H,2.4605888824,1.721053 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 18:11:04 2018.