Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11484. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.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 0.54393 -0.53629 1.71532 C 0.18451 0.70026 1.26254 C -1.02617 0.89811 0.43831 C -1.58094 -0.32243 -0.20679 C -0.85387 -1.587 0.047 C 0.01227 -1.71911 1.08853 H 1.31378 -0.65955 2.47918 H 0.64065 1.6015 1.67985 H -1.13121 -2.44089 -0.5731 H 0.41149 -2.68663 1.38259 O 2.77581 0.53198 -0.34085 S 1.42629 0.3757 -0.76393 O 0.7118 -0.76773 -1.26354 C -2.68736 -0.31638 -0.96591 H -3.08653 -1.20168 -1.44006 H -3.2703 0.57047 -1.16852 C -1.58172 2.11366 0.31546 H -2.47564 2.30711 -0.25874 H -1.18765 2.99946 0.79016 Add virtual bond connecting atoms O13 and C5 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.365 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4403 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4779 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4878 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3421 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4806 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3418 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.361 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R12 R(5,13) 2.2 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0872 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4229 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4379 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1575 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.3428 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.1747 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4642 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.695 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.3879 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.9402 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.7559 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 123.2952 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 116.3102 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 123.302 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.3807 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7746 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.4976 calculate D2E/DX2 analytically ! ! A15 A(4,5,13) 85.9462 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 121.378 calculate D2E/DX2 analytically ! ! A17 A(6,5,13) 92.2415 calculate D2E/DX2 analytically ! ! A18 A(9,5,13) 97.688 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.2221 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 118.5271 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 121.8068 calculate D2E/DX2 analytically ! ! A22 A(11,12,13) 131.4475 calculate D2E/DX2 analytically ! ! A23 A(5,13,12) 116.2818 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 123.3043 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 123.6886 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0071 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.611 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 123.4928 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.8928 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 18.9954 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -175.2553 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.6714 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -1.922 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2758 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 172.2193 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -173.8174 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -1.3224 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -18.0054 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 160.958 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 175.6626 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -5.3739 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.2614 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 178.779 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -179.1957 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.1553 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -178.7976 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) 0.4742 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 0.0872 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) 179.359 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 18.4598 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -168.244 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,13) -71.6677 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,6) -160.6106 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,9) 12.6857 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,13) 109.262 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 179.5649 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -0.3291 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -1.4322 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 178.6737 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -18.7385 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 169.022 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 168.2903 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -3.9492 calculate D2E/DX2 analytically ! ! D35 D(13,5,6,1) 67.8805 calculate D2E/DX2 analytically ! ! D36 D(13,5,6,10) -104.359 calculate D2E/DX2 analytically ! ! D37 D(4,5,13,12) 67.3581 calculate D2E/DX2 analytically ! ! D38 D(6,5,13,12) -54.3459 calculate D2E/DX2 analytically ! ! D39 D(9,5,13,12) -176.4251 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,5) 111.4391 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 0.543930 -0.536293 1.715324 2 6 0 0.184507 0.700259 1.262536 3 6 0 -1.026169 0.898111 0.438306 4 6 0 -1.580939 -0.322432 -0.206789 5 6 0 -0.853869 -1.586997 0.046996 6 6 0 0.012273 -1.719113 1.088528 7 1 0 1.313775 -0.659546 2.479175 8 1 0 0.640645 1.601503 1.679847 9 1 0 -1.131211 -2.440891 -0.573103 10 1 0 0.411489 -2.686625 1.382589 11 8 0 2.775808 0.531983 -0.340854 12 16 0 1.426291 0.375703 -0.763931 13 8 0 0.711795 -0.767725 -1.263535 14 6 0 -2.687358 -0.316378 -0.965914 15 1 0 -3.086528 -1.201675 -1.440060 16 1 0 -3.270303 0.570471 -1.168521 17 6 0 -1.581720 2.113657 0.315458 18 1 0 -2.475636 2.307106 -0.258744 19 1 0 -1.187645 2.999461 0.790159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365014 0.000000 3 C 2.480625 1.477916 0.000000 4 C 2.873208 2.514282 1.487831 0.000000 5 C 2.416845 2.790574 2.521621 1.480595 0.000000 6 C 1.440346 2.431729 2.889812 2.483322 1.361046 7 H 1.091477 2.145816 3.473727 3.963258 3.387380 8 H 2.140277 1.092909 2.194186 3.492328 3.881534 9 H 3.416210 3.868786 3.490403 2.196431 1.091135 10 H 2.179950 3.396604 3.976036 3.476392 2.143390 11 O 3.217198 3.051887 3.898226 4.441761 4.220789 12 S 2.785140 2.398736 2.780799 3.137074 3.115915 13 O 2.992547 2.968846 2.948184 2.563519 2.200000 14 C 4.204595 3.774540 2.491258 1.341816 2.449927 15 H 4.855863 4.649844 3.490335 2.135609 2.710088 16 H 4.908142 4.226416 2.779456 2.139195 3.459957 17 C 3.674268 2.452388 1.342118 2.491440 3.781095 18 H 4.593435 3.460146 2.138247 2.778066 4.229379 19 H 4.044235 2.718873 2.136714 3.490495 4.658250 6 7 8 9 10 6 C 0.000000 7 H 2.179562 0.000000 8 H 3.430889 2.490858 0.000000 9 H 2.142320 4.297388 4.955422 0.000000 10 H 1.087164 2.475009 4.304523 2.503006 0.000000 11 O 3.840272 3.392616 3.128263 4.914948 4.349678 12 S 3.133577 3.406191 2.844622 3.809256 3.874948 13 O 2.631857 3.792356 3.779127 2.583186 3.282428 14 C 3.671022 5.291074 4.664110 2.662602 4.553723 15 H 4.032873 5.917514 5.611011 2.471950 4.733767 16 H 4.594755 5.986017 4.946892 3.741462 5.538269 17 C 4.222390 4.555899 2.657586 4.662232 5.306068 18 H 4.920902 5.536864 3.737274 4.944671 5.997234 19 H 4.877886 4.743228 2.467484 5.608841 5.936310 11 12 13 14 15 11 O 0.000000 12 S 1.422889 0.000000 13 O 2.607821 1.437893 0.000000 14 C 5.563865 4.176348 3.441879 0.000000 15 H 6.211345 4.828127 3.827105 1.080695 0.000000 16 H 6.102620 4.718010 4.202012 1.080452 1.802223 17 C 4.681932 3.637815 4.006968 2.961321 4.041994 18 H 5.543958 4.382986 4.541355 2.725359 3.752365 19 H 4.803811 4.016462 4.692251 4.040757 5.121443 16 17 18 19 16 H 0.000000 17 C 2.726707 0.000000 18 H 2.115441 1.079915 0.000000 19 H 3.751518 1.079484 1.799576 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 0.543930 -0.536293 1.715324 2 6 0 0.184507 0.700259 1.262536 3 6 0 -1.026169 0.898111 0.438306 4 6 0 -1.580939 -0.322432 -0.206789 5 6 0 -0.853869 -1.586997 0.046996 6 6 0 0.012273 -1.719113 1.088528 7 1 0 1.313775 -0.659546 2.479175 8 1 0 0.640645 1.601503 1.679847 9 1 0 -1.131211 -2.440891 -0.573103 10 1 0 0.411489 -2.686625 1.382589 11 8 0 2.775808 0.531983 -0.340854 12 16 0 1.426291 0.375703 -0.763931 13 8 0 0.711795 -0.767725 -1.263535 14 6 0 -2.687358 -0.316378 -0.965914 15 1 0 -3.086528 -1.201675 -1.440060 16 1 0 -3.270303 0.570470 -1.168521 17 6 0 -1.581720 2.113657 0.315458 18 1 0 -2.475636 2.307106 -0.258744 19 1 0 -1.187645 2.999461 0.790159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5029502 0.9272536 0.8536508 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.027878985258 -1.013446730749 3.241492503269 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.348667571485 1.323297788477 2.385847187012 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 -1.939178564639 1.697183513316 0.828278216504 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 -2.987541558360 -0.609308659642 -0.390774663190 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 -1.613577992449 -2.998989964669 0.088809483444 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 0.023193220118 -3.248652757733 2.057019722081 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.482675237698 -1.246360910527 4.684961699600 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 1.210643194851 3.026402266787 3.174450689253 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 -2.137678156631 -4.612615855944 -1.083007801832 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 0.777602423673 -5.076985346005 2.612714478444 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 O11 Shell 11 SP 6 bf 29 - 32 5.245516840786 1.005303025688 -0.644120797195 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 S12 Shell 12 SPD 6 bf 33 - 41 2.695299346875 0.709976213204 -1.443620460318 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 O13 Shell 13 SP 6 bf 42 - 45 1.345097933285 -1.450789777832 -2.387735195212 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 C14 Shell 14 SP 6 bf 46 - 49 -5.078370458432 -0.597868595775 -1.825313013817 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -5.832692168333 -2.270837594034 -2.721319100820 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 51 - 51 -6.179977130004 1.078032957290 -2.208184756422 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 C17 Shell 17 SP 6 bf 52 - 55 -2.989018178983 3.994232385454 0.596129140531 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 H18 Shell 18 S 6 bf 56 - 56 -4.678274663909 4.359797742938 -0.488955384424 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.244324623884 5.668159473305 1.493184025538 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8641927813 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) = 0.204190181870E-02 A.U. after 21 cycles NFock= 20 Conv=0.59D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=8.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.97D-05 Max=3.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=8.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.12D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.59D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.42D-09 Max=3.87D-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 -- -1.17635 -1.10797 -1.08305 -1.01880 -0.99558 Alpha occ. eigenvalues -- -0.90598 -0.84615 -0.77287 -0.73925 -0.72150 Alpha occ. eigenvalues -- -0.63509 -0.61075 -0.59946 -0.57737 -0.54152 Alpha occ. eigenvalues -- -0.54117 -0.53083 -0.52556 -0.51323 -0.49342 Alpha occ. eigenvalues -- -0.47609 -0.45539 -0.43876 -0.43536 -0.42865 Alpha occ. eigenvalues -- -0.40470 -0.38635 -0.34561 -0.32025 Alpha virt. eigenvalues -- -0.03470 -0.01060 0.01815 0.02775 0.04317 Alpha virt. eigenvalues -- 0.08452 0.10391 0.13364 0.13464 0.14836 Alpha virt. eigenvalues -- 0.16119 0.17597 0.18853 0.19391 0.20321 Alpha virt. eigenvalues -- 0.20853 0.21142 0.21331 0.21671 0.22090 Alpha virt. eigenvalues -- 0.22135 0.22482 0.23352 0.28852 0.29776 Alpha virt. eigenvalues -- 0.30280 0.30906 0.33997 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17635 -1.10797 -1.08305 -1.01880 -0.99558 1 1 C 1S 0.09987 -0.25471 -0.21330 0.37979 -0.13982 2 1PX -0.00734 0.06508 0.04542 -0.02832 -0.00356 3 1PY 0.01763 -0.01619 -0.02317 -0.02964 -0.14107 4 1PZ -0.04270 0.07588 0.04879 -0.05221 -0.00398 5 2 C 1S 0.11127 -0.26316 -0.22587 0.14394 -0.35529 6 1PX 0.01266 0.05573 0.03241 0.09347 0.04195 7 1PY -0.03415 0.07824 0.05192 -0.14847 -0.03381 8 1PZ -0.03152 0.03260 0.01094 0.07541 0.01129 9 3 C 1S 0.07339 -0.30183 -0.23913 -0.30383 -0.31025 10 1PX 0.02856 -0.02095 -0.00510 0.13667 -0.07168 11 1PY -0.02069 0.05927 0.02886 -0.08236 -0.17150 12 1PZ 0.00148 0.00067 -0.01211 0.08664 -0.08564 13 4 C 1S 0.05528 -0.30322 -0.22615 -0.31558 0.30534 14 1PX 0.02733 -0.05332 -0.01437 0.12335 -0.07409 15 1PY 0.00293 -0.00456 -0.00830 -0.10806 -0.17500 16 1PZ 0.01175 -0.03483 -0.03032 0.06926 -0.08284 17 5 C 1S 0.06034 -0.27655 -0.18958 0.11251 0.38466 18 1PX 0.02063 -0.02563 0.00158 0.12612 -0.03791 19 1PY 0.02559 -0.08083 -0.04603 -0.05557 0.02062 20 1PZ 0.01358 -0.04521 -0.04648 0.11403 -0.00256 21 6 C 1S 0.07285 -0.25437 -0.18779 0.34765 0.18504 22 1PX 0.00303 0.03297 0.02536 0.02260 -0.08764 23 1PY 0.03609 -0.08910 -0.06333 0.07751 -0.03864 24 1PZ -0.01409 0.04426 0.01618 0.01008 -0.10122 25 7 H 1S 0.03012 -0.07107 -0.06682 0.14598 -0.05825 26 8 H 1S 0.03713 -0.07516 -0.07860 0.03620 -0.16617 27 9 H 1S 0.01424 -0.08520 -0.05874 0.02270 0.17444 28 10 H 1S 0.01918 -0.07144 -0.05488 0.13043 0.07272 29 11 O 1S 0.44370 0.43726 -0.38521 -0.03132 0.05889 30 1PX -0.24120 -0.14251 0.10630 0.00899 -0.00614 31 1PY -0.05736 -0.00885 -0.01122 0.00031 -0.00604 32 1PZ -0.07656 -0.05297 0.01740 0.01316 -0.01317 33 12 S 1S 0.62350 0.07375 0.06696 -0.02948 -0.01302 34 1PX 0.11781 0.29154 -0.25286 -0.00850 0.04192 35 1PY -0.17801 0.11547 -0.21772 0.00111 -0.01716 36 1PZ 0.01577 0.05799 -0.17158 0.03631 -0.02748 37 1D 0 -0.04369 -0.01126 -0.00514 0.00546 -0.00620 38 1D+1 0.05118 0.02139 0.00158 -0.00631 0.00589 39 1D-1 0.03383 -0.00742 0.02875 -0.00547 -0.00206 40 1D+2 0.03393 0.04704 -0.05334 -0.00282 0.00503 41 1D-2 0.05906 -0.00885 0.03458 -0.00436 0.00359 42 13 O 1S 0.42052 -0.28226 0.54500 -0.04154 0.02488 43 1PX 0.13899 0.00883 0.09708 -0.01201 -0.02078 44 1PY 0.17766 -0.06272 0.15042 -0.02417 -0.01863 45 1PZ 0.09999 -0.05548 0.03942 0.01651 0.01141 46 14 C 1S 0.01242 -0.13600 -0.11842 -0.34111 0.30741 47 1PX 0.01070 -0.06759 -0.04974 -0.08462 0.08499 48 1PY 0.00069 -0.00218 -0.00308 -0.03386 -0.05310 49 1PZ 0.00612 -0.04623 -0.03910 -0.06422 0.04858 50 15 H 1S 0.00342 -0.04465 -0.03933 -0.11638 0.13937 51 16 H 1S 0.00392 -0.04763 -0.04370 -0.15018 0.09063 52 17 C 1S 0.02080 -0.13502 -0.12558 -0.32913 -0.31851 53 1PX 0.01051 -0.03191 -0.02541 -0.01729 -0.07844 54 1PY -0.01462 0.07527 0.06195 0.10727 0.07191 55 1PZ 0.00145 -0.00485 -0.00757 0.01357 -0.03816 56 18 H 1S 0.00538 -0.04749 -0.04507 -0.14652 -0.09623 57 19 H 1S 0.00758 -0.04366 -0.04314 -0.11090 -0.14262 6 7 8 9 10 O O O O O Eigenvalues -- -0.90598 -0.84615 -0.77287 -0.73925 -0.72150 1 1 C 1S 0.27542 0.29499 -0.08977 -0.13472 0.19533 2 1PX 0.04379 0.05995 0.02633 -0.02597 0.11039 3 1PY 0.19513 -0.21378 0.22431 -0.06118 0.07093 4 1PZ 0.03361 0.05529 0.01164 -0.07935 0.08147 5 2 C 1S 0.27842 -0.22113 0.27386 0.01415 -0.14062 6 1PX 0.11237 0.09604 0.11875 -0.02053 0.17817 7 1PY -0.11151 -0.08317 0.14823 0.07707 -0.16148 8 1PZ 0.09590 0.09555 0.09992 -0.12398 0.10817 9 3 C 1S -0.14093 -0.15174 -0.22830 0.03600 -0.19251 10 1PX 0.08004 -0.16763 0.14168 0.07930 -0.14697 11 1PY -0.16113 0.19803 0.23723 0.01058 -0.00352 12 1PZ 0.02553 -0.06070 0.14441 0.00803 -0.11335 13 4 C 1S 0.13427 -0.15690 -0.22785 -0.08892 0.18553 14 1PX -0.16593 -0.20751 -0.08678 -0.04400 0.07311 15 1PY 0.02262 0.07261 -0.27183 0.06037 -0.16476 16 1PZ -0.11530 -0.11832 -0.12615 -0.01522 0.00737 17 5 C 1S -0.30840 -0.20173 0.27075 -0.04645 0.12887 18 1PX -0.11419 0.09200 -0.03293 0.06320 -0.17377 19 1PY 0.09265 -0.09503 -0.18258 -0.07058 0.13193 20 1PZ -0.10556 0.07980 -0.08527 0.09991 -0.13533 21 6 C 1S -0.29049 0.28974 -0.08808 0.13157 -0.22375 22 1PX 0.10777 0.15196 -0.12157 -0.00486 -0.00413 23 1PY 0.10380 0.00439 -0.10091 -0.07867 0.14450 24 1PZ 0.13913 0.16013 -0.16212 -0.01712 0.01577 25 7 H 1S 0.13951 0.19260 -0.04015 -0.10192 0.16570 26 8 H 1S 0.11816 -0.09227 0.24874 0.01202 -0.07400 27 9 H 1S -0.12816 -0.08438 0.24298 -0.03431 0.06762 28 10 H 1S -0.13874 0.18432 -0.03933 0.09698 -0.17825 29 11 O 1S -0.05082 0.00760 -0.01544 -0.46425 -0.21592 30 1PX -0.00316 0.01092 -0.00765 -0.24173 -0.12290 31 1PY 0.00168 -0.00977 0.00574 -0.01409 -0.01662 32 1PZ 0.01262 -0.00857 0.01430 -0.06500 -0.03572 33 12 S 1S 0.01912 -0.03118 0.00252 0.47578 0.20838 34 1PX -0.02525 0.03368 -0.00659 -0.05883 -0.00572 35 1PY 0.00513 -0.03531 0.01232 0.05555 0.00964 36 1PZ 0.02768 -0.03761 0.03216 0.01488 -0.00081 37 1D 0 0.00695 -0.00091 0.00362 0.00786 0.00293 38 1D+1 -0.00335 0.00495 -0.00238 -0.00911 0.00002 39 1D-1 0.00127 0.00338 0.00006 -0.00280 -0.00470 40 1D+2 -0.00381 -0.00634 -0.00281 -0.00738 -0.00028 41 1D-2 -0.00176 0.00221 -0.00196 -0.00673 -0.00069 42 13 O 1S -0.02532 0.04028 0.03788 -0.47167 -0.20610 43 1PX 0.01426 0.04865 -0.02165 0.13492 0.03470 44 1PY 0.02312 -0.00279 -0.03525 0.22454 0.10063 45 1PZ -0.01224 -0.02508 0.00759 0.09513 0.04829 46 14 C 1S 0.35922 0.28063 0.17558 0.11413 -0.22744 47 1PX 0.02697 -0.07904 -0.10896 -0.07680 0.17558 48 1PY -0.00636 0.04926 -0.11377 0.02196 -0.05602 49 1PZ 0.01622 -0.04056 -0.10230 -0.04689 0.10530 50 15 H 1S 0.15814 0.13328 0.18699 0.07283 -0.14964 51 16 H 1S 0.14738 0.18864 0.08072 0.09128 -0.19402 52 17 C 1S -0.33465 0.31005 0.17878 -0.07872 0.23415 53 1PX -0.02341 -0.07456 0.02368 0.04170 -0.12805 54 1PY 0.02704 0.06100 0.17997 -0.03447 0.16937 55 1PZ -0.00896 -0.03483 0.05365 0.00333 -0.05659 56 18 H 1S -0.13237 0.20191 0.08199 -0.05771 0.20090 57 19 H 1S -0.14854 0.14795 0.18973 -0.04518 0.15460 11 12 13 14 15 O O O O O Eigenvalues -- -0.63509 -0.61075 -0.59946 -0.57737 -0.54152 1 1 C 1S -0.03769 -0.03456 -0.18138 -0.02426 -0.01111 2 1PX -0.24861 0.08566 -0.10111 0.20165 0.12031 3 1PY 0.08842 0.30403 -0.00144 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1PZ 1.03928 25 7 H 1S 0.84977 26 8 H 1S 0.83212 27 9 H 1S 0.85057 28 10 H 1S 0.83549 29 11 O 1S 1.87407 30 1PX 1.47308 31 1PY 1.66037 32 1PZ 1.61158 33 12 S 1S 1.88424 34 1PX 0.79762 35 1PY 0.86935 36 1PZ 0.77828 37 1D 0 0.05807 38 1D+1 0.10675 39 1D-1 0.05121 40 1D+2 0.10909 41 1D-2 0.16592 42 13 O 1S 1.88171 43 1PX 1.56496 44 1PY 1.58857 45 1PZ 1.58176 46 14 C 1S 1.12399 47 1PX 1.03630 48 1PY 1.15007 49 1PZ 1.02735 50 15 H 1S 0.84107 51 16 H 1S 0.84188 52 17 C 1S 1.12218 53 1PX 1.11169 54 1PY 1.05669 55 1PZ 1.09664 56 18 H 1S 0.83787 57 19 H 1S 0.83993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.050733 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.283254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.920289 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.976622 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.989430 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269429 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849771 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832118 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850570 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835493 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.619103 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.820527 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.617003 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.337712 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841065 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841876 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.387201 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837874 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839929 Mulliken charges: 1 1 C -0.050733 2 C -0.283254 3 C 0.079711 4 C 0.023378 5 C 0.010570 6 C -0.269429 7 H 0.150229 8 H 0.167882 9 H 0.149430 10 H 0.164507 11 O -0.619103 12 S 1.179473 13 O -0.617003 14 C -0.337712 15 H 0.158935 16 H 0.158124 17 C -0.387201 18 H 0.162126 19 H 0.160071 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099496 2 C -0.115372 3 C 0.079711 4 C 0.023378 5 C 0.160000 6 C -0.104922 11 O -0.619103 12 S 1.179473 13 O -0.617003 14 C -0.020654 17 C -0.065005 APT charges: 1 1 C -0.050733 2 C -0.283254 3 C 0.079711 4 C 0.023378 5 C 0.010570 6 C -0.269429 7 H 0.150229 8 H 0.167882 9 H 0.149430 10 H 0.164507 11 O -0.619103 12 S 1.179473 13 O -0.617003 14 C -0.337712 15 H 0.158935 16 H 0.158124 17 C -0.387201 18 H 0.162126 19 H 0.160071 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.099496 2 C -0.115372 3 C 0.079711 4 C 0.023378 5 C 0.160000 6 C -0.104922 11 O -0.619103 12 S 1.179473 13 O -0.617003 14 C -0.020654 17 C -0.065005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1474 Y= 0.6052 Z= 0.3866 Tot= 2.2643 N-N= 3.458641927813D+02 E-N=-6.199850639504D+02 KE=-3.448512005703D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176354 -0.920458 2 O -1.107967 -1.021460 3 O -1.083053 -0.946629 4 O -1.018796 -1.024505 5 O -0.995578 -1.006201 6 O -0.905978 -0.912631 7 O -0.846148 -0.859612 8 O -0.772866 -0.777312 9 O -0.739251 -0.633654 10 O -0.721496 -0.709646 11 O -0.635092 -0.629029 12 O -0.610752 -0.580768 13 O -0.599460 -0.614882 14 O -0.577365 -0.471916 15 O -0.541519 -0.438507 16 O -0.541166 -0.388427 17 O -0.530834 -0.529717 18 O -0.525565 -0.445227 19 O -0.513227 -0.529149 20 O -0.493416 -0.485609 21 O -0.476093 -0.405080 22 O -0.455393 -0.447565 23 O -0.438764 -0.355750 24 O -0.435362 -0.369137 25 O -0.428651 -0.354172 26 O -0.404695 -0.397338 27 O -0.386347 -0.368129 28 O -0.345615 -0.270689 29 O -0.320253 -0.349361 30 V -0.034697 -0.301729 31 V -0.010602 -0.151517 32 V 0.018147 -0.149392 33 V 0.027755 -0.275375 34 V 0.043165 -0.207387 35 V 0.084515 -0.234533 36 V 0.103913 -0.041522 37 V 0.133645 -0.219992 38 V 0.134642 -0.222720 39 V 0.148359 -0.238596 40 V 0.161189 -0.195527 41 V 0.175966 -0.210222 42 V 0.188528 -0.228497 43 V 0.193910 -0.220240 44 V 0.203210 -0.194619 45 V 0.208534 -0.235914 46 V 0.211422 -0.240013 47 V 0.213313 -0.231795 48 V 0.216712 -0.225885 49 V 0.220898 -0.241382 50 V 0.221347 -0.236824 51 V 0.224824 -0.240845 52 V 0.233525 -0.245879 53 V 0.288518 -0.065953 54 V 0.297756 -0.126335 55 V 0.302805 -0.099541 56 V 0.309062 -0.108350 57 V 0.339973 -0.044519 Total kinetic energy from orbitals=-3.448512005702D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.728 10.005 94.404 34.172 5.076 61.031 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 -0.000013536 -0.000010354 -0.000004045 2 6 -0.004770662 0.001257230 0.007799551 3 6 0.000002756 -0.000009578 -0.000000462 4 6 0.000003080 0.000004216 0.000009281 5 6 -0.006408447 -0.003355629 0.005346216 6 6 0.000017665 0.000021522 -0.000002210 7 1 0.000004681 -0.000000124 0.000001576 8 1 -0.000003519 -0.000006690 -0.000002437 9 1 0.000009482 0.000006875 -0.000002620 10 1 -0.000002957 -0.000004833 0.000003250 11 8 -0.000019641 -0.000001068 -0.000007985 12 16 0.004802386 -0.001247674 -0.007792082 13 8 0.006387262 0.003341728 -0.005340895 14 6 -0.000006426 -0.000002501 -0.000004872 15 1 0.000000373 0.000000708 -0.000000324 16 1 -0.000000712 0.000000185 -0.000000794 17 6 -0.000001281 0.000005122 -0.000005369 18 1 -0.000000210 0.000000405 0.000002519 19 1 -0.000000293 0.000000459 0.000001702 ------------------------------------------------------------------- Cartesian Forces: Max 0.007799551 RMS 0.002413089 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024769428 RMS 0.004119117 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 --- -0.00012 0.00163 0.00304 0.01016 0.01215 Eigenvalues --- 0.01685 0.01766 0.01923 0.02010 0.02112 Eigenvalues --- 0.02215 0.02783 0.03282 0.03653 0.04431 Eigenvalues --- 0.04481 0.06320 0.07936 0.08535 0.08582 Eigenvalues --- 0.08811 0.10223 0.10535 0.10733 0.10827 Eigenvalues --- 0.10987 0.12594 0.13640 0.14995 0.15209 Eigenvalues --- 0.17855 0.18074 0.26025 0.26318 0.26855 Eigenvalues --- 0.26916 0.27277 0.27906 0.27946 0.28070 Eigenvalues --- 0.36282 0.37389 0.37990 0.39745 0.46777 Eigenvalues --- 0.49524 0.58267 0.62431 0.73198 0.75433 Eigenvalues --- 0.77087 Eigenvectors required to have negative eigenvalues: R12 D24 D21 D31 D1 1 0.64479 -0.27200 -0.26797 0.22429 -0.19190 D38 D40 D39 D32 D37 1 -0.18576 0.17176 -0.16451 0.16431 -0.14078 RFO step: Lambda0=9.119725878D-03 Lambda=-6.76884035D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.12572000 RMS(Int)= 0.01074237 Iteration 2 RMS(Cart)= 0.01521892 RMS(Int)= 0.00133747 Iteration 3 RMS(Cart)= 0.00020468 RMS(Int)= 0.00133454 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00133454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57950 0.00012 0.00000 0.00797 0.00915 2.58865 R2 2.72186 0.00125 0.00000 -0.01287 -0.01221 2.70965 R3 2.06259 0.00000 0.00000 0.00056 0.00056 2.06315 R4 2.79286 0.00045 0.00000 -0.00080 -0.00010 2.79276 R5 2.06530 -0.00001 0.00000 -0.00318 -0.00318 2.06212 R6 2.81159 0.00138 0.00000 0.00120 0.00055 2.81215 R7 2.53624 0.00001 0.00000 -0.00077 -0.00077 2.53546 R8 2.79792 0.00078 0.00000 0.00789 0.00662 2.80454 R9 2.53566 0.00001 0.00000 -0.00188 -0.00188 2.53379 R10 2.57200 0.00112 0.00000 0.01356 0.01301 2.58501 R11 2.06195 -0.00001 0.00000 -0.00301 -0.00301 2.05893 R12 4.15740 0.01656 0.00000 -0.24234 -0.24234 3.91506 R13 2.05444 0.00000 0.00000 -0.00111 -0.00111 2.05333 R14 2.68887 -0.00002 0.00000 0.00019 0.00019 2.68906 R15 2.71722 -0.00133 0.00000 0.01162 0.01162 2.72884 R16 2.04222 0.00000 0.00000 -0.00041 -0.00041 2.04181 R17 2.04176 0.00000 0.00000 0.00026 0.00026 2.04201 R18 2.04074 0.00000 0.00000 -0.00038 -0.00038 2.04037 R19 2.03993 0.00000 0.00000 -0.00068 -0.00068 2.03925 A1 2.09714 0.00047 0.00000 -0.00181 -0.00324 2.09391 A2 2.11783 -0.00007 0.00000 -0.00459 -0.00397 2.11386 A3 2.06254 -0.00022 0.00000 0.00370 0.00422 2.06676 A4 2.11995 -0.00097 0.00000 -0.01016 -0.01199 2.10796 A5 2.10653 0.00064 0.00000 -0.00018 0.00035 2.10688 A6 2.03135 0.00054 0.00000 0.00172 0.00219 2.03354 A7 2.02354 0.00070 0.00000 -0.00653 -0.00992 2.01362 A8 2.10759 -0.00038 0.00000 0.00557 0.00726 2.11485 A9 2.15191 -0.00035 0.00000 0.00087 0.00256 2.15447 A10 2.03000 0.00108 0.00000 -0.00380 -0.00926 2.02073 A11 2.15203 -0.00061 0.00000 0.00445 0.00699 2.15902 A12 2.10104 -0.00049 0.00000 -0.00106 0.00151 2.10255 A13 2.12537 -0.00252 0.00000 -0.03487 -0.04076 2.08461 A14 2.03327 0.00101 0.00000 0.01598 0.01739 2.05065 A15 1.50004 0.00557 0.00000 0.03366 0.03599 1.53603 A16 2.11845 0.00113 0.00000 0.01133 0.01351 2.13196 A17 1.60992 0.00620 0.00000 0.11001 0.11158 1.72150 A18 1.70498 -0.00910 0.00000 -0.08780 -0.08853 1.61645 A19 2.08082 0.00155 0.00000 -0.00649 -0.00977 2.07105 A20 2.06869 -0.00022 0.00000 0.00760 0.00909 2.07778 A21 2.12593 -0.00104 0.00000 -0.00486 -0.00355 2.12238 A22 2.29419 0.00000 0.00000 -0.00806 -0.00806 2.28613 A23 2.02950 0.02477 0.00000 0.04808 0.04808 2.07758 A24 2.15207 0.00000 0.00000 0.00115 0.00115 2.15321 A25 2.15877 0.00000 0.00000 -0.00141 -0.00141 2.15736 A26 1.97235 0.00000 0.00000 0.00027 0.00026 1.97261 A27 2.15742 0.00000 0.00000 -0.00047 -0.00047 2.15694 A28 2.15536 0.00000 0.00000 0.00003 0.00002 2.15538 A29 1.97035 0.00000 0.00000 0.00048 0.00047 1.97083 D1 0.33153 -0.00189 0.00000 0.08234 0.08226 0.41379 D2 -3.05878 -0.00078 0.00000 0.04099 0.04084 -3.01794 D3 -2.92642 -0.00002 0.00000 0.05499 0.05531 -2.87111 D4 -0.03355 0.00109 0.00000 0.01364 0.01390 -0.01965 D5 -0.00481 0.00115 0.00000 -0.01080 -0.01015 -0.01496 D6 3.00579 0.00359 0.00000 -0.04271 -0.04213 2.96366 D7 -3.03369 -0.00067 0.00000 0.01623 0.01660 -3.01709 D8 -0.02308 0.00177 0.00000 -0.01568 -0.01539 -0.03847 D9 -0.31425 0.00210 0.00000 0.00562 0.00571 -0.30854 D10 2.80925 0.00053 0.00000 0.00058 0.00060 2.80984 D11 3.06589 0.00101 0.00000 0.04544 0.04560 3.11149 D12 -0.09379 -0.00056 0.00000 0.04041 0.04048 -0.05331 D13 -0.00456 -0.00161 0.00000 -0.14945 -0.14948 -0.15405 D14 3.12028 -0.00342 0.00000 -0.17771 -0.17789 2.94240 D15 -3.12755 0.00001 0.00000 -0.14433 -0.14429 3.01134 D16 -0.00271 -0.00180 0.00000 -0.17258 -0.17269 -0.17540 D17 -3.12061 0.00084 0.00000 -0.00643 -0.00634 -3.12695 D18 0.00828 0.00084 0.00000 -0.00346 -0.00337 0.00491 D19 0.00152 -0.00084 0.00000 -0.01192 -0.01201 -0.01048 D20 3.13041 -0.00084 0.00000 -0.00895 -0.00904 3.12137 D21 0.32218 0.00059 0.00000 0.22481 0.22359 0.54577 D22 -2.93641 -0.00291 0.00000 0.15364 0.15374 -2.78268 D23 -1.25084 -0.01034 0.00000 0.07192 0.07234 -1.17850 D24 -2.80318 0.00234 0.00000 0.25213 0.25094 -2.55224 D25 0.22141 -0.00116 0.00000 0.18096 0.18109 0.40249 D26 1.90698 -0.00858 0.00000 0.09924 0.09969 2.00667 D27 3.13400 0.00093 0.00000 0.00453 0.00472 3.13872 D28 -0.00574 0.00093 0.00000 -0.00038 -0.00019 -0.00593 D29 -0.02500 -0.00093 0.00000 -0.02486 -0.02505 -0.05004 D30 3.11845 -0.00093 0.00000 -0.02976 -0.02996 3.08849 D31 -0.32705 -0.00039 0.00000 -0.14448 -0.14248 -0.46953 D32 2.94999 -0.00299 0.00000 -0.11244 -0.11061 2.83938 D33 2.93722 0.00331 0.00000 -0.06995 -0.06927 2.86795 D34 -0.06893 0.00071 0.00000 -0.03792 -0.03739 -0.10632 D35 1.18474 0.00999 0.00000 -0.03697 -0.03812 1.14662 D36 -1.82141 0.00739 0.00000 -0.00494 -0.00625 -1.82766 D37 1.17562 -0.00102 0.00000 0.18500 0.18580 1.36141 D38 -0.94851 0.00186 0.00000 0.22639 0.22457 -0.72394 D39 -3.07920 0.00076 0.00000 0.20612 0.20715 -2.87205 D40 1.94498 0.00000 0.00000 -0.23305 -0.23305 1.71193 Item Value Threshold Converged? Maximum Force 0.024769 0.000450 NO RMS Force 0.004119 0.000300 NO Maximum Displacement 0.493537 0.001800 NO RMS Displacement 0.132952 0.001200 NO Predicted change in Energy= 2.532745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479966 -0.526970 1.738377 2 6 0 0.161842 0.718229 1.264273 3 6 0 -1.024976 0.920618 0.407195 4 6 0 -1.575489 -0.311059 -0.220835 5 6 0 -0.750182 -1.535533 -0.072259 6 6 0 0.019480 -1.695831 1.047184 7 1 0 1.188841 -0.654109 2.558923 8 1 0 0.598438 1.613006 1.710962 9 1 0 -0.922753 -2.347162 -0.778358 10 1 0 0.413626 -2.667260 1.332884 11 8 0 2.873354 0.270815 -0.255001 12 16 0 1.538727 0.360823 -0.740352 13 8 0 0.663447 -0.644020 -1.296615 14 6 0 -2.762091 -0.362336 -0.843048 15 1 0 -3.155521 -1.259144 -1.299538 16 1 0 -3.424795 0.485882 -0.938007 17 6 0 -1.565732 2.137895 0.245941 18 1 0 -2.439153 2.327964 -0.359693 19 1 0 -1.177892 3.028772 0.715434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369854 0.000000 3 C 2.476370 1.477864 0.000000 4 C 2.847811 2.506651 1.488124 0.000000 5 C 2.410158 2.774445 2.517551 1.484097 0.000000 6 C 1.433886 2.427978 2.888993 2.463614 1.367928 7 H 1.091770 2.148059 3.465643 3.935258 3.385237 8 H 2.143428 1.091225 2.194239 3.487094 3.861599 9 H 3.408031 3.839962 3.477696 2.209663 1.089540 10 H 2.179373 3.395532 3.974839 3.452870 2.147017 11 O 3.215326 3.140170 4.007209 4.486863 4.052937 12 S 2.837825 2.458063 2.864054 3.227950 3.046574 13 O 3.042786 2.943719 2.863885 2.506192 2.071760 14 C 4.147504 3.762686 2.495325 1.340821 2.453219 15 H 4.793931 4.635518 3.493354 2.135174 2.714454 16 H 4.841080 4.215209 2.785264 2.137611 3.462541 17 C 3.676105 2.457023 1.341709 2.493060 3.776300 18 H 4.590621 3.463191 2.137437 2.780223 4.226328 19 H 4.054406 2.726668 2.136049 3.491296 4.651480 6 7 8 9 10 6 C 0.000000 7 H 2.176681 0.000000 8 H 3.424061 2.491470 0.000000 9 H 2.155142 4.296824 4.918706 0.000000 10 H 1.086578 2.481311 4.300904 2.519071 0.000000 11 O 3.702428 3.407526 3.292678 4.640919 4.147761 12 S 3.119811 3.469542 2.908788 3.659714 3.838417 13 O 2.648470 3.891184 3.760840 2.384389 3.327188 14 C 3.617778 5.221915 4.660268 2.706821 4.486930 15 H 3.972207 5.841855 5.603978 2.537846 4.653091 16 H 4.534742 5.900316 4.947106 3.783099 5.461935 17 C 4.225202 4.553333 2.665601 4.645249 5.309314 18 H 4.920884 5.529323 3.745095 4.932702 5.996285 19 H 4.885245 4.750104 2.480084 5.585443 5.946340 11 12 13 14 15 11 O 0.000000 12 S 1.422989 0.000000 13 O 2.608749 1.444040 0.000000 14 C 5.701308 4.362400 3.466897 0.000000 15 H 6.307072 4.997294 3.868191 1.080479 0.000000 16 H 6.338725 4.969030 4.256642 1.080587 1.802312 17 C 4.841736 3.710582 3.884298 2.977973 4.056576 18 H 5.697855 4.453995 4.397345 2.752387 3.776750 19 H 4.996064 4.076430 4.574743 4.054400 5.133941 16 17 18 19 16 H 0.000000 17 C 2.754450 0.000000 18 H 2.167765 1.079715 0.000000 19 H 3.774749 1.079122 1.799391 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 0.474720 -0.423495 1.759111 2 6 0 0.106586 0.785331 1.230231 3 6 0 -1.085175 0.900310 0.363878 4 6 0 -1.582372 -0.379629 -0.209765 5 6 0 -0.707432 -1.561030 -0.006504 6 6 0 0.065047 -1.639773 1.119686 7 1 0 1.185935 -0.484826 2.585171 8 1 0 0.504445 1.716271 1.637455 9 1 0 -0.844208 -2.409427 -0.676290 10 1 0 0.498320 -2.580469 1.448347 11 8 0 2.838599 0.384496 -0.265130 12 16 0 1.502765 0.397525 -0.755308 13 8 0 0.671475 -0.666329 -1.267581 14 6 0 -2.764065 -0.507502 -0.830292 15 1 0 -3.118683 -1.439108 -1.247175 16 1 0 -3.461095 0.307448 -0.963230 17 6 0 -1.675476 2.085789 0.148553 18 1 0 -2.554311 2.212561 -0.465744 19 1 0 -1.326234 3.011815 0.578682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5561613 0.9020197 0.8365940 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 345.8142582147 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.020577 0.006313 -0.012560 Ang= 2.86 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) = 0.503916688655E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0001 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 0.001364876 0.001466370 -0.001766099 2 6 -0.004217658 0.000101737 0.006703380 3 6 0.001969195 -0.000426220 -0.000036225 4 6 -0.000636193 0.001033708 -0.001880045 5 6 -0.009282312 -0.002992447 0.006346071 6 6 0.002839987 -0.001092588 -0.001543662 7 1 0.000003287 -0.000116097 -0.000261059 8 1 0.000196949 -0.000224263 -0.000554389 9 1 -0.001302111 -0.000515327 0.000462568 10 1 0.000350157 0.000303323 0.000064695 11 8 -0.000951976 0.000330533 -0.000186774 12 16 -0.000083336 0.000264808 -0.002097026 13 8 0.008840283 0.001902623 -0.004617857 14 6 0.000537028 0.000290774 -0.000245707 15 1 0.000033915 0.000007972 0.000051174 16 1 0.000113479 -0.000031256 -0.000019114 17 6 0.000149242 -0.000205307 -0.000440156 18 1 0.000029511 -0.000066276 0.000058391 19 1 0.000045674 -0.000032068 -0.000038167 ------------------------------------------------------------------- Cartesian Forces: Max 0.009282312 RMS 0.002435774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010479199 RMS 0.001526888 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 --- 0.00029 0.00137 0.00453 0.01014 0.01216 Eigenvalues --- 0.01687 0.01766 0.01925 0.02010 0.02114 Eigenvalues --- 0.02220 0.02783 0.03278 0.03659 0.04431 Eigenvalues --- 0.04481 0.06312 0.07920 0.08535 0.08582 Eigenvalues --- 0.08806 0.10218 0.10531 0.10727 0.10825 Eigenvalues --- 0.10982 0.12580 0.13550 0.14985 0.15194 Eigenvalues --- 0.17813 0.18012 0.26018 0.26316 0.26855 Eigenvalues --- 0.26916 0.27265 0.27901 0.27946 0.28069 Eigenvalues --- 0.36279 0.37361 0.37972 0.39704 0.46780 Eigenvalues --- 0.49523 0.58233 0.62457 0.73211 0.75425 Eigenvalues --- 0.77097 Eigenvectors required to have negative eigenvalues: R12 D24 D21 D31 D25 1 -0.61779 0.32386 0.29672 -0.22332 0.18535 D16 D1 D26 D32 D14 1 -0.18147 0.16876 0.16568 -0.16549 -0.16517 RFO step: Lambda0=9.147929808D-03 Lambda=-5.71246346D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.773 Iteration 1 RMS(Cart)= 0.15597183 RMS(Int)= 0.02840337 Iteration 2 RMS(Cart)= 0.05319037 RMS(Int)= 0.00245621 Iteration 3 RMS(Cart)= 0.00146536 RMS(Int)= 0.00232224 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00232224 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00232224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58865 -0.00137 0.00000 0.00933 0.01121 2.59986 R2 2.70965 0.00089 0.00000 -0.00729 -0.00553 2.70413 R3 2.06315 -0.00018 0.00000 -0.00040 -0.00040 2.06275 R4 2.79276 -0.00001 0.00000 -0.00081 -0.00004 2.79272 R5 2.06212 -0.00033 0.00000 -0.00144 -0.00144 2.06067 R6 2.81215 0.00101 0.00000 -0.00112 -0.00268 2.80947 R7 2.53546 -0.00032 0.00000 -0.00054 -0.00054 2.53492 R8 2.80454 0.00079 0.00000 0.00530 0.00288 2.80742 R9 2.53379 -0.00052 0.00000 -0.00340 -0.00340 2.53038 R10 2.58501 0.00129 0.00000 0.01480 0.01453 2.59954 R11 2.05893 0.00029 0.00000 -0.00151 -0.00151 2.05743 R12 3.91506 0.01048 0.00000 -0.21465 -0.21465 3.70041 R13 2.05333 -0.00013 0.00000 -0.00302 -0.00302 2.05031 R14 2.68906 -0.00098 0.00000 0.00091 0.00091 2.68997 R15 2.72884 -0.00109 0.00000 0.01284 0.01284 2.74168 R16 2.04181 -0.00004 0.00000 0.00011 0.00011 2.04192 R17 2.04201 -0.00009 0.00000 0.00086 0.00086 2.04287 R18 2.04037 -0.00007 0.00000 -0.00097 -0.00097 2.03939 R19 2.03925 -0.00003 0.00000 -0.00002 -0.00002 2.03923 A1 2.09391 0.00035 0.00000 0.00077 -0.00075 2.09316 A2 2.11386 0.00001 0.00000 -0.00569 -0.00486 2.10900 A3 2.06676 -0.00023 0.00000 0.00321 0.00399 2.07074 A4 2.10796 0.00015 0.00000 0.00065 -0.00263 2.10533 A5 2.10688 0.00026 0.00000 -0.00339 -0.00185 2.10502 A6 2.03354 0.00009 0.00000 0.00179 0.00353 2.03707 A7 2.01362 0.00102 0.00000 -0.01883 -0.02617 1.98745 A8 2.11485 -0.00023 0.00000 0.01713 0.02076 2.13561 A9 2.15447 -0.00080 0.00000 0.00202 0.00564 2.16010 A10 2.02073 -0.00043 0.00000 -0.01505 -0.02665 1.99408 A11 2.15902 -0.00005 0.00000 0.00909 0.01390 2.17292 A12 2.10255 0.00045 0.00000 0.00323 0.00786 2.11040 A13 2.08461 -0.00033 0.00000 -0.04771 -0.05570 2.02891 A14 2.05065 0.00052 0.00000 0.01582 0.01963 2.07028 A15 1.53603 0.00120 0.00000 0.14873 0.14935 1.68538 A16 2.13196 -0.00016 0.00000 0.01868 0.02024 2.15220 A17 1.72150 0.00028 0.00000 0.00446 0.00804 1.72954 A18 1.61645 -0.00153 0.00000 -0.07942 -0.08057 1.53588 A19 2.07105 0.00058 0.00000 -0.01923 -0.02312 2.04793 A20 2.07778 -0.00036 0.00000 0.01238 0.01454 2.09232 A21 2.12238 -0.00005 0.00000 0.00304 0.00458 2.12696 A22 2.28613 0.00079 0.00000 -0.01058 -0.01058 2.27554 A23 2.07758 0.00419 0.00000 0.02783 0.02783 2.10541 A24 2.15321 -0.00002 0.00000 0.00199 0.00198 2.15519 A25 2.15736 -0.00004 0.00000 -0.00215 -0.00215 2.15521 A26 1.97261 0.00006 0.00000 0.00014 0.00014 1.97274 A27 2.15694 -0.00004 0.00000 0.00061 0.00061 2.15755 A28 2.15538 -0.00001 0.00000 -0.00144 -0.00144 2.15394 A29 1.97083 0.00006 0.00000 0.00085 0.00085 1.97167 D1 0.41379 -0.00224 0.00000 0.03629 0.03493 0.44872 D2 -3.01794 -0.00020 0.00000 0.03274 0.03166 -2.98628 D3 -2.87111 -0.00124 0.00000 0.02252 0.02253 -2.84857 D4 -0.01965 0.00080 0.00000 0.01897 0.01926 -0.00039 D5 -0.01496 0.00035 0.00000 -0.02108 -0.02002 -0.03498 D6 2.96366 0.00145 0.00000 -0.04652 -0.04460 2.91906 D7 -3.01709 -0.00063 0.00000 -0.00695 -0.00718 -3.02427 D8 -0.03847 0.00047 0.00000 -0.03239 -0.03176 -0.07023 D9 -0.30854 0.00211 0.00000 0.11044 0.11011 -0.19843 D10 2.80984 0.00154 0.00000 0.12524 0.12568 2.93552 D11 3.11149 0.00012 0.00000 0.11467 0.11408 -3.05761 D12 -0.05331 -0.00045 0.00000 0.12948 0.12964 0.07633 D13 -0.15405 -0.00046 0.00000 -0.25317 -0.25161 -0.40565 D14 2.94240 -0.00115 0.00000 -0.32267 -0.32131 2.62108 D15 3.01134 0.00012 0.00000 -0.26856 -0.26763 2.74371 D16 -0.17540 -0.00058 0.00000 -0.33806 -0.33734 -0.51274 D17 -3.12695 0.00033 0.00000 -0.02799 -0.02846 3.12778 D18 0.00491 0.00034 0.00000 -0.02523 -0.02570 -0.02080 D19 -0.01048 -0.00026 0.00000 -0.01222 -0.01174 -0.02223 D20 3.12137 -0.00025 0.00000 -0.00946 -0.00898 3.11238 D21 0.54577 -0.00167 0.00000 0.27609 0.27448 0.82026 D22 -2.78268 -0.00154 0.00000 0.20186 0.20221 -2.58047 D23 -1.17850 -0.00265 0.00000 0.18932 0.19159 -0.98690 D24 -2.55224 -0.00099 0.00000 0.34298 0.34122 -2.21102 D25 0.40249 -0.00086 0.00000 0.26875 0.26895 0.67144 D26 2.00667 -0.00197 0.00000 0.25621 0.25833 2.26500 D27 3.13872 0.00040 0.00000 0.01965 0.02059 -3.12387 D28 -0.00593 0.00042 0.00000 0.01238 0.01333 0.00739 D29 -0.05004 -0.00035 0.00000 -0.05339 -0.05433 -0.10438 D30 3.08849 -0.00032 0.00000 -0.06066 -0.06160 3.02689 D31 -0.46953 0.00146 0.00000 -0.13098 -0.12741 -0.59694 D32 2.83938 0.00035 0.00000 -0.10569 -0.10321 2.73617 D33 2.86795 0.00125 0.00000 -0.05237 -0.05078 2.81717 D34 -0.10632 0.00014 0.00000 -0.02708 -0.02658 -0.13290 D35 1.14662 0.00295 0.00000 0.03591 0.03681 1.18343 D36 -1.82766 0.00184 0.00000 0.06119 0.06102 -1.76664 D37 1.36141 -0.00182 0.00000 -0.17609 -0.17572 1.18569 D38 -0.72394 -0.00168 0.00000 -0.15101 -0.14963 -0.87357 D39 -2.87205 -0.00123 0.00000 -0.15405 -0.15581 -3.02786 D40 1.71193 -0.00019 0.00000 0.07130 0.07130 1.78322 Item Value Threshold Converged? Maximum Force 0.010479 0.000450 NO RMS Force 0.001527 0.000300 NO Maximum Displacement 0.771320 0.001800 NO RMS Displacement 0.199917 0.001200 NO Predicted change in Energy= 3.247744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382155 -0.589047 1.733800 2 6 0 0.119389 0.682337 1.278466 3 6 0 -0.997316 0.931210 0.343024 4 6 0 -1.587552 -0.306182 -0.232111 5 6 0 -0.674043 -1.477737 -0.226459 6 6 0 -0.005467 -1.722213 0.950642 7 1 0 1.009008 -0.750169 2.612777 8 1 0 0.533738 1.551882 1.789653 9 1 0 -0.757957 -2.208315 -1.029312 10 1 0 0.377365 -2.706785 1.198104 11 8 0 2.846541 0.454021 -0.081990 12 16 0 1.545731 0.450725 -0.660054 13 8 0 0.776382 -0.635562 -1.237121 14 6 0 -2.866825 -0.433070 -0.606721 15 1 0 -3.282590 -1.345893 -1.008535 16 1 0 -3.592706 0.364323 -0.529842 17 6 0 -1.432464 2.167447 0.057062 18 1 0 -2.237396 2.373137 -0.631741 19 1 0 -1.016860 3.060467 0.497824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375788 0.000000 3 C 2.479593 1.477842 0.000000 4 C 2.797242 2.484483 1.486707 0.000000 5 C 2.397485 2.749591 2.496366 1.485622 0.000000 6 C 1.430962 2.430003 2.897174 2.430441 1.375619 7 H 1.091561 2.150321 3.464701 3.877195 3.379834 8 H 2.147016 1.090462 2.195927 3.469841 3.834323 9 H 3.399511 3.801505 3.434708 2.223032 1.088743 10 H 2.184446 3.399875 3.981949 3.416037 2.155318 11 O 3.233927 3.056195 3.896611 4.501292 4.018342 12 S 2.857546 2.417841 2.775629 3.251693 2.972267 13 O 2.997324 2.914905 2.845635 2.589734 1.958170 14 C 4.007273 3.703449 2.501668 1.339019 2.458500 15 H 4.639350 4.573570 3.497769 2.134710 2.726452 16 H 4.672527 4.141347 2.796302 2.135149 3.464653 17 C 3.701696 2.470957 1.341421 2.495298 3.734027 18 H 4.607860 3.473058 2.137082 2.785812 4.175830 19 H 4.099248 2.748812 2.134966 3.491822 4.608406 6 7 8 9 10 6 C 0.000000 7 H 2.176401 0.000000 8 H 3.422628 2.490553 0.000000 9 H 2.173191 4.302694 4.873820 0.000000 10 H 1.084979 2.495720 4.302398 2.549277 0.000000 11 O 3.733132 3.476834 3.171342 4.580160 4.210245 12 S 3.118047 3.527271 2.870146 3.537489 3.845478 13 O 2.564840 3.858622 3.742345 2.207020 3.221723 14 C 3.503518 5.048545 4.609390 2.788799 4.353382 15 H 3.836603 5.646822 5.548992 2.667953 4.485147 16 H 4.406104 5.682774 4.880357 3.860536 5.308386 17 C 4.238427 4.583116 2.691977 4.558779 5.323119 18 H 4.925174 5.551674 3.770516 4.830787 5.999243 19 H 4.909378 4.806050 2.519723 5.491743 5.974567 11 12 13 14 15 11 O 0.000000 12 S 1.423473 0.000000 13 O 2.609037 1.450836 0.000000 14 C 5.805586 4.500510 3.702886 0.000000 15 H 6.454798 5.163522 4.126993 1.080537 0.000000 16 H 6.455425 5.140813 4.537504 1.081041 1.802820 17 C 4.611404 3.511558 3.796152 3.043139 4.111207 18 H 5.461836 4.243645 4.301351 2.876040 3.881442 19 H 4.696340 3.836445 4.459415 4.104534 5.178674 16 17 18 19 16 H 0.000000 17 C 2.874432 0.000000 18 H 2.425403 1.079201 0.000000 19 H 3.867851 1.079112 1.799458 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 0.341863 -0.697275 1.684181 2 6 0 0.123558 0.602221 1.288651 3 6 0 -0.988280 0.933908 0.373326 4 6 0 -1.626706 -0.253721 -0.252970 5 6 0 -0.756867 -1.456868 -0.306735 6 6 0 -0.091380 -1.778795 0.853359 7 1 0 0.967110 -0.920924 2.550527 8 1 0 0.572349 1.431950 1.835682 9 1 0 -0.871919 -2.146669 -1.141180 10 1 0 0.256329 -2.786903 1.053352 11 8 0 2.833083 0.336615 -0.099966 12 16 0 1.529927 0.407040 -0.668384 13 8 0 0.718057 -0.623119 -1.288516 14 6 0 -2.911785 -0.316708 -0.623888 15 1 0 -3.362991 -1.194558 -1.063606 16 1 0 -3.607434 0.502319 -0.505917 17 6 0 -1.379226 2.196910 0.146619 18 1 0 -2.179762 2.462908 -0.526479 19 1 0 -0.928698 3.053228 0.624351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5991680 0.9246727 0.8282784 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 346.8746714442 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998240 -0.049728 0.006688 0.031614 Ang= -6.80 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) = 0.933508658568E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 1.0003 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 0.001082366 -0.004577861 -0.002405535 2 6 -0.002502424 0.002751757 0.002024946 3 6 0.000707369 0.001950489 0.001311110 4 6 -0.002055097 0.002759615 -0.003908066 5 6 -0.007823006 -0.005866042 -0.000023543 6 6 0.007650647 0.002608772 0.004664797 7 1 0.000114624 -0.000155415 -0.000352532 8 1 -0.000337520 -0.000163443 0.000049408 9 1 -0.003666495 -0.002557070 0.001253314 10 1 0.000421875 0.000605247 0.000315727 11 8 0.000790397 0.000328382 -0.000355109 12 16 0.001310386 0.003024407 0.003885952 13 8 0.001936656 -0.000186768 -0.005269303 14 6 0.001980843 0.001479389 -0.001188345 15 1 0.000130311 -0.000097957 0.000142922 16 1 0.000508720 0.000315192 -0.000344908 17 6 -0.000134653 -0.001723790 0.000081592 18 1 -0.000193529 -0.000435881 0.000207085 19 1 0.000078530 -0.000059022 -0.000089513 ------------------------------------------------------------------- Cartesian Forces: Max 0.007823006 RMS 0.002491750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005942110 RMS 0.001650753 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.00233 0.00308 0.00589 0.01016 0.01270 Eigenvalues --- 0.01701 0.01766 0.01934 0.02010 0.02132 Eigenvalues --- 0.02228 0.02788 0.03275 0.03677 0.04431 Eigenvalues --- 0.04480 0.06304 0.07857 0.08534 0.08582 Eigenvalues --- 0.08825 0.10209 0.10525 0.10717 0.10820 Eigenvalues --- 0.10981 0.12543 0.13238 0.14854 0.15116 Eigenvalues --- 0.17489 0.17910 0.25980 0.26311 0.26855 Eigenvalues --- 0.26914 0.27214 0.27893 0.27945 0.28068 Eigenvalues --- 0.36261 0.37238 0.37957 0.39427 0.46750 Eigenvalues --- 0.49510 0.58108 0.62315 0.73090 0.75380 Eigenvalues --- 0.77093 Eigenvectors required to have negative eigenvalues: R12 D24 D21 D31 D1 1 0.67716 -0.30582 -0.26732 0.20716 -0.17569 D26 D16 D32 D25 D14 1 -0.16991 0.16521 0.16245 -0.14548 0.14121 RFO step: Lambda0=7.152494726D-03 Lambda=-1.71962543D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.07263404 RMS(Int)= 0.00883944 Iteration 2 RMS(Cart)= 0.01369752 RMS(Int)= 0.00045086 Iteration 3 RMS(Cart)= 0.00002545 RMS(Int)= 0.00045067 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59986 0.00269 0.00000 0.02588 0.02609 2.62595 R2 2.70413 -0.00277 0.00000 -0.02939 -0.02921 2.67492 R3 2.06275 -0.00020 0.00000 0.00080 0.00080 2.06356 R4 2.79272 0.00030 0.00000 0.00346 0.00372 2.79644 R5 2.06067 -0.00024 0.00000 0.00002 0.00002 2.06069 R6 2.80947 0.00056 0.00000 0.00349 0.00341 2.81288 R7 2.53492 -0.00201 0.00000 -0.00319 -0.00319 2.53173 R8 2.80742 0.00283 0.00000 0.00966 0.00917 2.81659 R9 2.53038 -0.00227 0.00000 -0.00478 -0.00478 2.52560 R10 2.59954 0.00594 0.00000 0.02718 0.02712 2.62666 R11 2.05743 0.00107 0.00000 0.00143 0.00143 2.05886 R12 3.70041 0.00525 0.00000 -0.27667 -0.27667 3.42373 R13 2.05031 -0.00033 0.00000 -0.00262 -0.00262 2.04769 R14 2.68997 0.00058 0.00000 0.01004 0.01004 2.70002 R15 2.74168 0.00503 0.00000 0.03710 0.03710 2.77878 R16 2.04192 -0.00002 0.00000 0.00004 0.00004 2.04196 R17 2.04287 -0.00013 0.00000 0.00090 0.00090 2.04377 R18 2.03939 -0.00007 0.00000 0.00016 0.00016 2.03955 R19 2.03923 -0.00006 0.00000 -0.00047 -0.00047 2.03876 A1 2.09316 0.00093 0.00000 -0.00142 -0.00176 2.09140 A2 2.10900 -0.00030 0.00000 -0.01029 -0.01009 2.09891 A3 2.07074 -0.00053 0.00000 0.01119 0.01132 2.08206 A4 2.10533 0.00081 0.00000 -0.00742 -0.00851 2.09681 A5 2.10502 -0.00019 0.00000 -0.01045 -0.01118 2.09385 A6 2.03707 -0.00025 0.00000 -0.00213 -0.00314 2.03393 A7 1.98745 0.00077 0.00000 -0.01365 -0.01426 1.97319 A8 2.13561 0.00116 0.00000 0.01678 0.01695 2.15256 A9 2.16010 -0.00193 0.00000 -0.00297 -0.00278 2.15732 A10 1.99408 -0.00013 0.00000 -0.01876 -0.02021 1.97387 A11 2.17292 -0.00146 0.00000 0.00341 0.00372 2.17664 A12 2.11040 0.00154 0.00000 0.01073 0.01092 2.12132 A13 2.02891 0.00083 0.00000 -0.02611 -0.02822 2.00069 A14 2.07028 -0.00066 0.00000 0.00163 0.00063 2.07091 A15 1.68538 -0.00212 0.00000 0.02971 0.03005 1.71543 A16 2.15220 0.00025 0.00000 0.00198 0.00094 2.15314 A17 1.72954 -0.00266 0.00000 0.01925 0.01986 1.74941 A18 1.53588 0.00308 0.00000 0.03605 0.03576 1.57164 A19 2.04793 -0.00027 0.00000 -0.01353 -0.01413 2.03379 A20 2.09232 -0.00037 0.00000 0.01547 0.01584 2.10815 A21 2.12696 0.00076 0.00000 -0.00218 -0.00193 2.12503 A22 2.27554 0.00053 0.00000 -0.03470 -0.03470 2.24084 A23 2.10541 -0.00334 0.00000 0.04335 0.04335 2.14877 A24 2.15519 0.00005 0.00000 0.00198 0.00196 2.15715 A25 2.15521 -0.00045 0.00000 -0.00449 -0.00450 2.15071 A26 1.97274 0.00040 0.00000 0.00260 0.00258 1.97532 A27 2.15755 -0.00054 0.00000 -0.00349 -0.00349 2.15406 A28 2.15394 0.00023 0.00000 0.00167 0.00166 2.15561 A29 1.97167 0.00031 0.00000 0.00180 0.00180 1.97347 D1 0.44872 -0.00204 0.00000 0.05201 0.05193 0.50065 D2 -2.98628 -0.00058 0.00000 -0.02842 -0.02805 -3.01434 D3 -2.84857 -0.00131 0.00000 0.04910 0.04906 -2.79951 D4 -0.00039 0.00015 0.00000 -0.03134 -0.03093 -0.03132 D5 -0.03498 -0.00001 0.00000 -0.01139 -0.01122 -0.04620 D6 2.91906 0.00076 0.00000 -0.01310 -0.01287 2.90619 D7 -3.02427 -0.00075 0.00000 -0.00666 -0.00649 -3.03075 D8 -0.07023 0.00002 0.00000 -0.00837 -0.00814 -0.07836 D9 -0.19843 0.00143 0.00000 -0.00642 -0.00609 -0.20451 D10 2.93552 0.00141 0.00000 0.01675 0.01720 2.95272 D11 -3.05761 0.00003 0.00000 0.07231 0.07251 -2.98510 D12 0.07633 0.00000 0.00000 0.09548 0.09580 0.17214 D13 -0.40565 0.00139 0.00000 -0.06596 -0.06569 -0.47135 D14 2.62108 0.00105 0.00000 -0.11113 -0.11071 2.51037 D15 2.74371 0.00140 0.00000 -0.08960 -0.08916 2.65455 D16 -0.51274 0.00105 0.00000 -0.13477 -0.13418 -0.64691 D17 3.12778 0.00027 0.00000 -0.01521 -0.01533 3.11245 D18 -0.02080 0.00010 0.00000 -0.02008 -0.02020 -0.04100 D19 -0.02223 0.00026 0.00000 0.01024 0.01036 -0.01186 D20 3.11238 0.00009 0.00000 0.00537 0.00550 3.11788 D21 0.82026 -0.00375 0.00000 0.10662 0.10636 0.92662 D22 -2.58047 -0.00206 0.00000 0.01715 0.01737 -2.56309 D23 -0.98690 0.00023 0.00000 0.07498 0.07526 -0.91164 D24 -2.21102 -0.00320 0.00000 0.15045 0.15020 -2.06082 D25 0.67144 -0.00151 0.00000 0.06098 0.06122 0.73266 D26 2.26500 0.00077 0.00000 0.11880 0.11910 2.38411 D27 -3.12387 0.00036 0.00000 0.02192 0.02228 -3.10160 D28 0.00739 0.00070 0.00000 0.03293 0.03328 0.04068 D29 -0.10438 -0.00013 0.00000 -0.02795 -0.02831 -0.13268 D30 3.02689 0.00021 0.00000 -0.01694 -0.01730 3.00959 D31 -0.59694 0.00285 0.00000 -0.06411 -0.06350 -0.66045 D32 2.73617 0.00220 0.00000 -0.06436 -0.06385 2.67232 D33 2.81717 0.00122 0.00000 0.03033 0.03056 2.84773 D34 -0.13290 0.00056 0.00000 0.03008 0.03021 -0.10269 D35 1.18343 -0.00079 0.00000 -0.02669 -0.02670 1.15673 D36 -1.76664 -0.00144 0.00000 -0.02693 -0.02705 -1.79369 D37 1.18569 0.00045 0.00000 0.00806 0.00737 1.19307 D38 -0.87357 0.00068 0.00000 0.02374 0.02428 -0.84929 D39 -3.02786 0.00008 0.00000 0.01442 0.01456 -3.01330 D40 1.78322 0.00143 0.00000 -0.00446 -0.00446 1.77876 Item Value Threshold Converged? Maximum Force 0.005942 0.000450 NO RMS Force 0.001651 0.000300 NO Maximum Displacement 0.287416 0.001800 NO RMS Displacement 0.074822 0.001200 NO Predicted change in Energy= 2.719341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357225 -0.609427 1.711624 2 6 0 0.126796 0.680970 1.250381 3 6 0 -0.985145 0.946677 0.310795 4 6 0 -1.580593 -0.295220 -0.253823 5 6 0 -0.620385 -1.434136 -0.302652 6 6 0 0.002926 -1.718598 0.906722 7 1 0 0.941058 -0.773110 2.619799 8 1 0 0.504834 1.535821 1.812023 9 1 0 -0.702660 -2.152256 -1.117849 10 1 0 0.364273 -2.712678 1.142107 11 8 0 2.839266 0.412886 -0.012348 12 16 0 1.526598 0.482502 -0.572252 13 8 0 0.731459 -0.598837 -1.172866 14 6 0 -2.879587 -0.464043 -0.519005 15 1 0 -3.297982 -1.386338 -0.895727 16 1 0 -3.619059 0.312429 -0.377748 17 6 0 -1.398298 2.179819 -0.010995 18 1 0 -2.191803 2.375834 -0.715821 19 1 0 -0.979789 3.078284 0.415104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389592 0.000000 3 C 2.487114 1.479810 0.000000 4 C 2.777921 2.476036 1.488509 0.000000 5 C 2.386037 2.728345 2.485486 1.490474 0.000000 6 C 1.415505 2.427214 2.904325 2.424954 1.389971 7 H 1.091987 2.157006 3.464019 3.852896 3.378724 8 H 2.152663 1.090470 2.195635 3.459688 3.815575 9 H 3.392579 3.784664 3.424063 2.228427 1.089501 10 H 2.179005 3.403669 3.987842 3.402238 2.165998 11 O 3.190256 3.003972 3.874981 4.482731 3.932550 12 S 2.788518 2.306692 2.702607 3.218833 2.890627 13 O 2.908684 2.806359 2.745286 2.506473 1.811762 14 C 3.933675 3.671529 2.503519 1.336491 2.468174 15 H 4.556578 4.539675 3.499695 2.133542 2.742908 16 H 4.585425 4.100983 2.795329 2.130713 3.471048 17 C 3.718758 2.482645 1.339732 2.493595 3.708218 18 H 4.615388 3.480577 2.133648 2.778768 4.141972 19 H 4.131317 2.769357 2.134165 3.491269 4.583261 6 7 8 9 10 6 C 0.000000 7 H 2.169947 0.000000 8 H 3.415073 2.484745 0.000000 9 H 2.187419 4.309740 4.862520 0.000000 10 H 1.083593 2.505629 4.303288 2.561214 0.000000 11 O 3.665070 3.455138 3.168420 4.510800 4.150603 12 S 3.058395 3.479742 2.799687 3.494168 3.807781 13 O 2.471702 3.802448 3.676640 2.114907 3.156302 14 C 3.451882 4.954285 4.570279 2.819165 4.282322 15 H 3.775607 5.541157 5.507479 2.715081 4.395913 16 H 4.346689 5.564023 4.826829 3.889448 5.227634 17 C 4.243027 4.594937 2.712939 4.525031 5.326614 18 H 4.920757 5.554910 3.790444 4.783593 5.989855 19 H 4.921127 4.835656 2.556302 5.457590 5.989180 11 12 13 14 15 11 O 0.000000 12 S 1.428788 0.000000 13 O 2.610217 1.470468 0.000000 14 C 5.807838 4.507022 3.672242 0.000000 15 H 6.456266 5.183991 4.115016 1.080556 0.000000 16 H 6.469433 5.152140 4.515487 1.081518 1.804772 17 C 4.591187 3.427960 3.688731 3.072832 4.136305 18 H 5.446071 4.175144 4.195595 2.928597 3.925549 19 H 4.676778 3.740981 4.355599 4.126726 5.198571 16 17 18 19 16 H 0.000000 17 C 2.924625 0.000000 18 H 2.531599 1.079283 0.000000 19 H 3.904397 1.078865 1.800390 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 0.349695 -0.746660 1.629575 2 6 0 0.162172 0.577234 1.251284 3 6 0 -0.961846 0.943566 0.361216 4 6 0 -1.624122 -0.237177 -0.257570 5 6 0 -0.714733 -1.409403 -0.400434 6 6 0 -0.072428 -1.790560 0.771822 7 1 0 0.949766 -0.987812 2.509459 8 1 0 0.590806 1.380991 1.850761 9 1 0 -0.848847 -2.073760 -1.253462 10 1 0 0.252478 -2.810808 0.938265 11 8 0 2.826630 0.274323 -0.102509 12 16 0 1.503812 0.430663 -0.619370 13 8 0 0.647960 -0.579647 -1.258952 14 6 0 -2.935643 -0.336757 -0.494649 15 1 0 -3.402576 -1.217144 -0.912375 16 1 0 -3.637519 0.459458 -0.287069 17 6 0 -1.330622 2.209510 0.124000 18 1 0 -2.133377 2.479359 -0.545043 19 1 0 -0.863286 3.063184 0.589603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6527948 0.9517873 0.8369859 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 348.9966098562 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.009745 -0.005343 0.002594 Ang= -1.31 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) = 0.977336887132E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0003 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 0.001123191 -0.016316141 -0.002580917 2 6 0.002573362 0.009157220 -0.007824357 3 6 -0.001136004 0.001238731 0.002032371 4 6 -0.004194336 0.002976427 0.000673082 5 6 0.001505113 0.002776405 -0.018236166 6 6 0.012988332 0.005198426 0.019136676 7 1 -0.000315375 -0.000111029 -0.000162828 8 1 -0.000342156 -0.000060049 0.000142089 9 1 -0.004969608 -0.004590191 0.001372718 10 1 -0.000829836 0.000109521 0.000959289 11 8 0.000585126 0.000211546 0.000668296 12 16 0.002726867 0.010825316 0.012727304 13 8 -0.010583591 -0.012151783 -0.006545146 14 6 0.001384985 0.001871354 -0.002969295 15 1 0.000033971 -0.000119367 0.000241242 16 1 0.000258647 0.000330180 -0.000514831 17 6 -0.000723345 -0.001042818 0.000778002 18 1 -0.000122367 -0.000258805 0.000179944 19 1 0.000037025 -0.000044943 -0.000077472 ------------------------------------------------------------------- Cartesian Forces: Max 0.019136676 RMS 0.005954155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024853015 RMS 0.004644870 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04483 0.00532 0.00930 0.01036 0.01537 Eigenvalues --- 0.01677 0.01765 0.01925 0.02014 0.02125 Eigenvalues --- 0.02220 0.02780 0.03257 0.03673 0.04430 Eigenvalues --- 0.04479 0.06298 0.07756 0.08534 0.08584 Eigenvalues --- 0.08818 0.10201 0.10508 0.10711 0.10816 Eigenvalues --- 0.10948 0.12532 0.13055 0.14721 0.15095 Eigenvalues --- 0.17314 0.17870 0.25964 0.26309 0.26855 Eigenvalues --- 0.26913 0.27193 0.27886 0.27944 0.28067 Eigenvalues --- 0.35940 0.37070 0.37831 0.39132 0.46626 Eigenvalues --- 0.49501 0.58001 0.61988 0.73014 0.75361 Eigenvalues --- 0.77088 Eigenvectors required to have negative eigenvalues: R12 D24 D21 D31 D1 1 0.74865 -0.22497 -0.19787 0.17698 -0.17357 D32 D3 D26 R15 D9 1 0.15868 -0.15476 -0.14876 -0.14381 0.13530 RFO step: Lambda0=3.826278938D-03 Lambda=-6.22457605D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06168435 RMS(Int)= 0.00183591 Iteration 2 RMS(Cart)= 0.00262523 RMS(Int)= 0.00065380 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00065380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62595 0.01050 0.00000 -0.00126 -0.00101 2.62494 R2 2.67492 -0.00996 0.00000 -0.00512 -0.00499 2.66993 R3 2.06356 -0.00029 0.00000 0.00018 0.00018 2.06374 R4 2.79644 0.00070 0.00000 -0.00365 -0.00332 2.79311 R5 2.06069 -0.00009 0.00000 0.00062 0.00062 2.06131 R6 2.81288 0.00025 0.00000 0.00253 0.00249 2.81537 R7 2.53173 -0.00120 0.00000 0.00053 0.00053 2.53226 R8 2.81659 0.00435 0.00000 0.00228 0.00178 2.81836 R9 2.52560 -0.00125 0.00000 0.00039 0.00039 2.52599 R10 2.62666 0.01652 0.00000 0.00306 0.00290 2.62957 R11 2.05886 0.00237 0.00000 0.00372 0.00372 2.06258 R12 3.42373 -0.00923 0.00000 0.19585 0.19585 3.61958 R13 2.04769 -0.00017 0.00000 0.00063 0.00063 2.04832 R14 2.70002 0.00079 0.00000 0.00054 0.00054 2.70056 R15 2.77878 0.01538 0.00000 0.00355 0.00355 2.78233 R16 2.04196 0.00000 0.00000 0.00009 0.00009 2.04204 R17 2.04377 -0.00001 0.00000 -0.00003 -0.00003 2.04375 R18 2.03955 -0.00007 0.00000 0.00055 0.00055 2.04010 R19 2.03876 -0.00005 0.00000 0.00002 0.00002 2.03878 A1 2.09140 0.00024 0.00000 0.00884 0.00774 2.09914 A2 2.09891 -0.00005 0.00000 -0.00332 -0.00292 2.09599 A3 2.08206 -0.00025 0.00000 -0.00155 -0.00119 2.08087 A4 2.09681 0.00155 0.00000 0.01461 0.01355 2.11036 A5 2.09385 -0.00085 0.00000 -0.00321 -0.00290 2.09094 A6 2.03393 -0.00083 0.00000 -0.00138 -0.00109 2.03284 A7 1.97319 0.00185 0.00000 0.01881 0.01750 1.99069 A8 2.15256 -0.00002 0.00000 -0.00933 -0.00873 2.14383 A9 2.15732 -0.00185 0.00000 -0.00967 -0.00905 2.14827 A10 1.97387 -0.00252 0.00000 0.01767 0.01544 1.98931 A11 2.17664 0.00033 0.00000 -0.01195 -0.01079 2.16586 A12 2.12132 0.00232 0.00000 -0.00554 -0.00450 2.11682 A13 2.00069 0.00249 0.00000 0.04246 0.03982 2.04051 A14 2.07091 -0.00090 0.00000 -0.01820 -0.01671 2.05420 A15 1.71543 -0.00506 0.00000 -0.05890 -0.05807 1.65736 A16 2.15314 -0.00100 0.00000 -0.01815 -0.01706 2.13608 A17 1.74941 -0.00652 0.00000 -0.05429 -0.05295 1.69646 A18 1.57164 0.00938 0.00000 0.08876 0.08851 1.66015 A19 2.03379 -0.00184 0.00000 0.01745 0.01576 2.04955 A20 2.10815 -0.00006 0.00000 -0.00769 -0.00713 2.10102 A21 2.12503 0.00171 0.00000 -0.00293 -0.00252 2.12251 A22 2.24084 0.00088 0.00000 0.00233 0.00233 2.24317 A23 2.14877 -0.02485 0.00000 -0.04046 -0.04046 2.10831 A24 2.15715 0.00004 0.00000 -0.00053 -0.00055 2.15661 A25 2.15071 -0.00025 0.00000 -0.00010 -0.00011 2.15059 A26 1.97532 0.00021 0.00000 0.00063 0.00062 1.97594 A27 2.15406 -0.00033 0.00000 -0.00132 -0.00132 2.15274 A28 2.15561 0.00016 0.00000 0.00125 0.00125 2.15685 A29 1.97347 0.00017 0.00000 0.00004 0.00004 1.97350 D1 0.50065 0.00052 0.00000 -0.07179 -0.07202 0.42863 D2 -3.01434 -0.00005 0.00000 -0.04140 -0.04155 -3.05589 D3 -2.79951 0.00005 0.00000 -0.04298 -0.04292 -2.84243 D4 -0.03132 -0.00051 0.00000 -0.01259 -0.01245 -0.04376 D5 -0.04620 -0.00040 0.00000 -0.00206 -0.00169 -0.04789 D6 2.90619 -0.00130 0.00000 0.03712 0.03767 2.94386 D7 -3.03075 0.00004 0.00000 -0.03041 -0.03037 -3.06112 D8 -0.07836 -0.00086 0.00000 0.00877 0.00899 -0.06938 D9 -0.20451 -0.00129 0.00000 0.03697 0.03703 -0.16749 D10 2.95272 -0.00004 0.00000 0.05013 0.05043 3.00315 D11 -2.98510 -0.00072 0.00000 0.00812 0.00804 -2.97706 D12 0.17214 0.00053 0.00000 0.02128 0.02144 0.19358 D13 -0.47135 0.00301 0.00000 0.05878 0.05935 -0.41199 D14 2.51037 0.00415 0.00000 0.05978 0.06027 2.57064 D15 2.65455 0.00178 0.00000 0.04559 0.04591 2.70047 D16 -0.64691 0.00292 0.00000 0.04659 0.04683 -0.60009 D17 3.11245 -0.00048 0.00000 -0.00194 -0.00199 3.11045 D18 -0.04100 -0.00061 0.00000 -0.00530 -0.00535 -0.04634 D19 -0.01186 0.00086 0.00000 0.01234 0.01239 0.00052 D20 3.11788 0.00074 0.00000 0.00899 0.00903 3.12691 D21 0.92662 -0.00283 0.00000 -0.12971 -0.13012 0.79649 D22 -2.56309 -0.00134 0.00000 -0.11562 -0.11547 -2.67856 D23 -0.91164 0.00649 0.00000 -0.04952 -0.04887 -0.96051 D24 -2.06082 -0.00374 0.00000 -0.12992 -0.13029 -2.19111 D25 0.73266 -0.00226 0.00000 -0.11583 -0.11563 0.61703 D26 2.38411 0.00557 0.00000 -0.04972 -0.04903 2.33507 D27 -3.10160 -0.00018 0.00000 0.00405 0.00423 -3.09737 D28 0.04068 0.00014 0.00000 0.01406 0.01424 0.05492 D29 -0.13268 0.00062 0.00000 0.00704 0.00686 -0.12583 D30 3.00959 0.00093 0.00000 0.01705 0.01687 3.02645 D31 -0.66045 0.00088 0.00000 0.09428 0.09548 -0.56497 D32 2.67232 0.00201 0.00000 0.05521 0.05611 2.72843 D33 2.84773 -0.00075 0.00000 0.07860 0.07922 2.92694 D34 -0.10269 0.00037 0.00000 0.03953 0.03985 -0.06284 D35 1.15673 -0.00752 0.00000 0.01176 0.01167 1.16840 D36 -1.79369 -0.00639 0.00000 -0.02731 -0.02770 -1.82139 D37 1.19307 -0.00096 0.00000 0.01331 0.01447 1.20754 D38 -0.84929 -0.00050 0.00000 -0.00099 -0.00203 -0.85131 D39 -3.01330 -0.00072 0.00000 0.00487 0.00475 -3.00854 D40 1.77876 -0.00069 0.00000 0.02132 0.02132 1.80008 Item Value Threshold Converged? Maximum Force 0.024853 0.000450 NO RMS Force 0.004645 0.000300 NO Maximum Displacement 0.230059 0.001800 NO RMS Displacement 0.061364 0.001200 NO Predicted change in Energy=-1.337712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412263 -0.610126 1.701107 2 6 0 0.122371 0.677661 1.268613 3 6 0 -0.991535 0.931010 0.330709 4 6 0 -1.586925 -0.303727 -0.252838 5 6 0 -0.666980 -1.477616 -0.255053 6 6 0 0.040912 -1.725277 0.917059 7 1 0 1.033218 -0.763683 2.586251 8 1 0 0.482437 1.534994 1.838855 9 1 0 -0.824401 -2.244075 -1.016017 10 1 0 0.420755 -2.712543 1.153531 11 8 0 2.822334 0.455162 -0.012823 12 16 0 1.504680 0.500439 -0.564177 13 8 0 0.739073 -0.584344 -1.200487 14 6 0 -2.877405 -0.432539 -0.576613 15 1 0 -3.308275 -1.345223 -0.962694 16 1 0 -3.594054 0.372426 -0.486632 17 6 0 -1.403940 2.164672 0.008790 18 1 0 -2.197905 2.359831 -0.696204 19 1 0 -0.987489 3.063537 0.436090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389058 0.000000 3 C 2.494741 1.478051 0.000000 4 C 2.812211 2.489905 1.489829 0.000000 5 C 2.396636 2.754969 2.499986 1.491414 0.000000 6 C 1.412867 2.429884 2.909572 2.457502 1.391508 7 H 1.092083 2.154829 3.472618 3.890647 3.387238 8 H 2.150683 1.090799 2.193603 3.469630 3.844662 9 H 3.403217 3.827852 3.452936 2.220097 1.091470 10 H 2.172572 3.405255 3.993379 3.436720 2.166177 11 O 3.143380 2.996896 3.858762 4.480523 3.996201 12 S 2.749226 2.302457 2.686504 3.209616 2.953704 13 O 2.920054 2.840675 2.763306 2.527261 1.915402 14 C 4.005179 3.692704 2.497800 1.336698 2.466083 15 H 4.634501 4.565099 3.495914 2.133461 2.737649 16 H 4.669280 4.121392 2.784451 2.130824 3.470453 17 C 3.723174 2.475476 1.340012 2.488961 3.725450 18 H 4.623929 3.474749 2.133404 2.768468 4.155038 19 H 4.129815 2.759944 2.135134 3.488899 4.604615 6 7 8 9 10 6 C 0.000000 7 H 2.166918 0.000000 8 H 3.416726 2.479088 0.000000 9 H 2.180528 4.314932 4.913194 0.000000 10 H 1.083925 2.495166 4.302911 2.544958 0.000000 11 O 3.654491 3.382559 3.173305 4.646607 4.142743 12 S 3.048030 3.427168 2.808888 3.627828 3.801140 13 O 2.504627 3.802377 3.714170 2.287616 3.189350 14 C 3.524032 5.040470 4.581944 2.773006 4.366884 15 H 3.859400 5.637531 5.523932 2.642045 4.500404 16 H 4.425345 5.669656 4.835001 3.846726 5.322204 17 C 4.247852 4.599816 2.702600 4.563238 5.331713 18 H 4.929810 5.565161 3.780359 4.815054 6.000656 19 H 4.921553 4.832605 2.542612 5.505085 5.988403 11 12 13 14 15 11 O 0.000000 12 S 1.429075 0.000000 13 O 2.613637 1.472345 0.000000 14 C 5.795938 4.480320 3.673033 0.000000 15 H 6.459722 5.170089 4.125106 1.080602 0.000000 16 H 6.434390 5.100930 4.494550 1.081504 1.805166 17 C 4.558978 3.399711 3.689437 3.042909 4.109700 18 H 5.412724 4.145348 4.189070 2.876343 3.877031 19 H 4.638954 3.712266 4.355048 4.101207 5.174922 16 17 18 19 16 H 0.000000 17 C 2.873010 0.000000 18 H 2.437813 1.079576 0.000000 19 H 3.858456 1.078877 1.800667 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 0.428207 -0.762417 1.605344 2 6 0 0.182570 0.562282 1.267232 3 6 0 -0.955641 0.925377 0.397018 4 6 0 -1.632826 -0.241173 -0.235574 5 6 0 -0.770850 -1.452724 -0.351594 6 6 0 -0.027930 -1.806937 0.770412 7 1 0 1.077040 -1.000434 2.450926 8 1 0 0.606331 1.364049 1.873399 9 1 0 -0.995884 -2.160749 -1.151197 10 1 0 0.313757 -2.823479 0.927851 11 8 0 2.813777 0.301344 -0.143457 12 16 0 1.478204 0.441309 -0.632242 13 8 0 0.636128 -0.564689 -1.300579 14 6 0 -2.940220 -0.290630 -0.509503 15 1 0 -3.429705 -1.156241 -0.932376 16 1 0 -3.613305 0.538332 -0.337955 17 6 0 -1.321580 2.194519 0.171187 18 1 0 -2.133675 2.470206 -0.484544 19 1 0 -0.845447 3.044351 0.634933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6380783 0.9512204 0.8370050 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 348.3618497536 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.004393 -0.007951 -0.000394 Ang= -1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.865684073915E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0003 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 -0.000561160 -0.003021459 0.001113170 2 6 0.001071045 0.001470867 -0.002023909 3 6 -0.001083623 -0.000130082 -0.000511080 4 6 0.000737112 -0.000169992 0.004877829 5 6 0.000780299 0.000430285 -0.003249421 6 6 0.001254122 0.002070324 0.002341467 7 1 0.000341510 -0.000067228 -0.000173677 8 1 0.000281917 0.000220191 -0.000319213 9 1 0.000289964 0.000278847 0.000594826 10 1 0.000094515 -0.000186008 -0.000136053 11 8 0.000243722 0.000061507 0.000172060 12 16 0.000794593 0.001715552 0.001630046 13 8 -0.003432443 -0.003823237 -0.001637132 14 6 0.000625034 0.001306944 -0.003773544 15 1 -0.000101309 -0.000045172 0.000078257 16 1 0.000002327 0.000033836 -0.000099972 17 6 -0.001366931 -0.000154008 0.001094190 18 1 0.000015115 -0.000017710 0.000059992 19 1 0.000014191 0.000026541 -0.000037834 ------------------------------------------------------------------- Cartesian Forces: Max 0.004877829 RMS 0.001465559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002793165 RMS 0.000773046 Search for a saddle point. Step number 5 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04650 0.00533 0.00913 0.01004 0.01394 Eigenvalues --- 0.01722 0.01876 0.02007 0.02077 0.02168 Eigenvalues --- 0.02705 0.03182 0.03595 0.03816 0.04431 Eigenvalues --- 0.04485 0.06424 0.07803 0.08534 0.08584 Eigenvalues --- 0.08812 0.10212 0.10523 0.10732 0.10825 Eigenvalues --- 0.10966 0.12546 0.13396 0.14769 0.15095 Eigenvalues --- 0.17484 0.17894 0.25978 0.26313 0.26855 Eigenvalues --- 0.26914 0.27215 0.27898 0.27945 0.28068 Eigenvalues --- 0.35917 0.37189 0.37874 0.39243 0.46637 Eigenvalues --- 0.49511 0.58107 0.62114 0.73127 0.75376 Eigenvalues --- 0.77100 Eigenvectors required to have negative eigenvalues: R12 D24 D21 D31 D1 1 0.73999 -0.22466 -0.18984 0.16765 -0.16384 D32 D26 D12 D3 R15 1 0.15773 -0.15696 -0.15448 -0.15060 -0.14489 RFO step: Lambda0=6.314342467D-05 Lambda=-1.30589735D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06218155 RMS(Int)= 0.00099346 Iteration 2 RMS(Cart)= 0.00176233 RMS(Int)= 0.00013328 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00013328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62494 0.00221 0.00000 -0.00349 -0.00340 2.62154 R2 2.66993 -0.00131 0.00000 0.00004 0.00013 2.67007 R3 2.06374 0.00006 0.00000 0.00025 0.00025 2.06399 R4 2.79311 0.00050 0.00000 -0.00017 -0.00015 2.79296 R5 2.06131 0.00010 0.00000 -0.00039 -0.00039 2.06092 R6 2.81537 -0.00092 0.00000 -0.00279 -0.00288 2.81249 R7 2.53226 0.00001 0.00000 0.00087 0.00087 2.53313 R8 2.81836 0.00042 0.00000 0.00029 0.00019 2.81855 R9 2.52599 0.00029 0.00000 0.00244 0.00244 2.52843 R10 2.62957 0.00185 0.00000 -0.00299 -0.00299 2.62658 R11 2.06258 -0.00065 0.00000 -0.00459 -0.00459 2.05799 R12 3.61958 -0.00279 0.00000 -0.06453 -0.06453 3.55506 R13 2.04832 0.00017 0.00000 0.00175 0.00175 2.05007 R14 2.70056 0.00029 0.00000 -0.00106 -0.00106 2.69950 R15 2.78233 0.00263 0.00000 -0.00084 -0.00084 2.78149 R16 2.04204 0.00005 0.00000 0.00006 0.00006 2.04211 R17 2.04375 0.00002 0.00000 -0.00009 -0.00009 2.04366 R18 2.04010 -0.00005 0.00000 -0.00026 -0.00026 2.03984 R19 2.03878 0.00001 0.00000 0.00004 0.00004 2.03882 A1 2.09914 -0.00028 0.00000 -0.00078 -0.00093 2.09821 A2 2.09599 0.00024 0.00000 0.00110 0.00116 2.09715 A3 2.08087 0.00003 0.00000 -0.00084 -0.00077 2.08010 A4 2.11036 -0.00016 0.00000 0.00159 0.00139 2.11175 A5 2.09094 0.00005 0.00000 -0.00257 -0.00251 2.08843 A6 2.03284 -0.00001 0.00000 -0.00432 -0.00430 2.02854 A7 1.99069 0.00007 0.00000 0.00487 0.00439 1.99509 A8 2.14383 0.00036 0.00000 -0.00341 -0.00332 2.14051 A9 2.14827 -0.00043 0.00000 -0.00214 -0.00205 2.14623 A10 1.98931 0.00065 0.00000 0.01446 0.01371 2.00302 A11 2.16586 -0.00070 0.00000 -0.00456 -0.00469 2.16116 A12 2.11682 0.00018 0.00000 -0.00319 -0.00333 2.11349 A13 2.04051 -0.00045 0.00000 0.00582 0.00550 2.04601 A14 2.05420 0.00038 0.00000 -0.00233 -0.00217 2.05203 A15 1.65736 0.00009 0.00000 -0.01394 -0.01391 1.64345 A16 2.13608 0.00019 0.00000 -0.00689 -0.00679 2.12929 A17 1.69646 0.00013 0.00000 0.01038 0.01042 1.70688 A18 1.66015 -0.00055 0.00000 0.01254 0.01254 1.67269 A19 2.04955 0.00036 0.00000 0.00842 0.00818 2.05772 A20 2.10102 -0.00002 0.00000 -0.00169 -0.00158 2.09944 A21 2.12251 -0.00037 0.00000 -0.00743 -0.00731 2.11520 A22 2.24317 0.00023 0.00000 0.00155 0.00155 2.24472 A23 2.10831 -0.00221 0.00000 0.00534 0.00534 2.11364 A24 2.15661 0.00008 0.00000 0.00028 0.00028 2.15689 A25 2.15059 -0.00003 0.00000 0.00058 0.00058 2.15117 A26 1.97594 -0.00005 0.00000 -0.00086 -0.00086 1.97508 A27 2.15274 -0.00003 0.00000 0.00065 0.00064 2.15338 A28 2.15685 0.00004 0.00000 -0.00031 -0.00032 2.15654 A29 1.97350 -0.00001 0.00000 -0.00042 -0.00043 1.97307 D1 0.42863 0.00031 0.00000 -0.00673 -0.00674 0.42189 D2 -3.05589 -0.00009 0.00000 -0.02548 -0.02542 -3.08131 D3 -2.84243 0.00018 0.00000 -0.01153 -0.01158 -2.85401 D4 -0.04376 -0.00022 0.00000 -0.03028 -0.03027 -0.07403 D5 -0.04789 0.00034 0.00000 0.01599 0.01594 -0.03195 D6 2.94386 0.00009 0.00000 0.01016 0.01011 2.95397 D7 -3.06112 0.00045 0.00000 0.02060 0.02059 -3.04053 D8 -0.06938 0.00020 0.00000 0.01478 0.01477 -0.05461 D9 -0.16749 -0.00102 0.00000 -0.03490 -0.03479 -0.20228 D10 3.00315 -0.00086 0.00000 -0.00940 -0.00926 2.99389 D11 -2.97706 -0.00065 0.00000 -0.01703 -0.01700 -2.99406 D12 0.19358 -0.00049 0.00000 0.00847 0.00852 0.20210 D13 -0.41199 0.00092 0.00000 0.06166 0.06175 -0.35024 D14 2.57064 0.00187 0.00000 0.10875 0.10889 2.67952 D15 2.70047 0.00077 0.00000 0.03607 0.03611 2.73658 D16 -0.60009 0.00172 0.00000 0.08315 0.08324 -0.51684 D17 3.11045 -0.00005 0.00000 -0.00554 -0.00552 3.10494 D18 -0.04634 -0.00005 0.00000 -0.01286 -0.01283 -0.05918 D19 0.00052 0.00011 0.00000 0.02214 0.02211 0.02263 D20 3.12691 0.00011 0.00000 0.01482 0.01479 -3.14148 D21 0.79649 -0.00057 0.00000 -0.05845 -0.05843 0.73806 D22 -2.67856 -0.00017 0.00000 -0.07024 -0.07024 -2.74880 D23 -0.96051 -0.00068 0.00000 -0.06389 -0.06382 -1.02433 D24 -2.19111 -0.00139 0.00000 -0.10386 -0.10396 -2.29506 D25 0.61703 -0.00100 0.00000 -0.11565 -0.11576 0.50127 D26 2.33507 -0.00151 0.00000 -0.10930 -0.10934 2.22573 D27 -3.09737 -0.00043 0.00000 -0.01678 -0.01657 -3.11393 D28 0.05492 -0.00044 0.00000 -0.01733 -0.01712 0.03780 D29 -0.12583 0.00062 0.00000 0.03509 0.03488 -0.09095 D30 3.02645 0.00061 0.00000 0.03454 0.03433 3.06078 D31 -0.56497 0.00005 0.00000 0.01748 0.01748 -0.54749 D32 2.72843 0.00027 0.00000 0.02283 0.02282 2.75125 D33 2.92694 -0.00039 0.00000 0.02876 0.02874 2.95568 D34 -0.06284 -0.00017 0.00000 0.03412 0.03408 -0.02876 D35 1.16840 0.00014 0.00000 0.00835 0.00837 1.17676 D36 -1.82139 0.00036 0.00000 0.01370 0.01371 -1.80768 D37 1.20754 -0.00023 0.00000 0.00938 0.00922 1.21676 D38 -0.85131 0.00020 0.00000 0.00435 0.00460 -0.84671 D39 -3.00854 0.00009 0.00000 0.00679 0.00670 -3.00185 D40 1.80008 -0.00009 0.00000 0.00191 0.00191 1.80198 Item Value Threshold Converged? Maximum Force 0.002793 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.237269 0.001800 NO RMS Displacement 0.062186 0.001200 NO Predicted change in Energy=-6.783237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440090 -0.593348 1.715322 2 6 0 0.130888 0.688405 1.284057 3 6 0 -1.004505 0.930486 0.369358 4 6 0 -1.577305 -0.302608 -0.235985 5 6 0 -0.671143 -1.487137 -0.216632 6 6 0 0.053319 -1.714646 0.947538 7 1 0 1.089937 -0.739201 2.580981 8 1 0 0.482568 1.549103 1.854071 9 1 0 -0.857018 -2.275945 -0.944119 10 1 0 0.439062 -2.700237 1.185685 11 8 0 2.812865 0.420038 -0.105000 12 16 0 1.478929 0.458413 -0.614705 13 8 0 0.687611 -0.635729 -1.200510 14 6 0 -2.844706 -0.408879 -0.651449 15 1 0 -3.263333 -1.313961 -1.067804 16 1 0 -3.552116 0.408175 -0.612189 17 6 0 -1.435953 2.161984 0.062540 18 1 0 -2.242334 2.353631 -0.628986 19 1 0 -1.027723 3.062035 0.495295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387259 0.000000 3 C 2.494102 1.477970 0.000000 4 C 2.821703 2.492100 1.488308 0.000000 5 C 2.401279 2.761938 2.509863 1.491513 0.000000 6 C 1.412938 2.427739 2.906890 2.460388 1.389927 7 H 1.092218 2.154030 3.473589 3.903856 3.389313 8 H 2.147360 1.090594 2.190536 3.469906 3.851962 9 H 3.403858 3.837721 3.468166 2.216828 1.089040 10 H 2.172440 3.404049 3.991544 3.440277 2.161171 11 O 3.157623 3.032244 3.880450 4.451176 3.973423 12 S 2.759423 2.339960 2.712689 3.172247 2.926847 13 O 2.926625 2.869904 2.789403 2.484174 1.881255 14 C 4.052841 3.715424 2.494451 1.337987 2.464971 15 H 4.688327 4.589277 3.493605 2.134818 2.733850 16 H 4.728431 4.151963 2.779670 2.132281 3.471120 17 C 3.720629 2.473566 1.340475 2.486627 3.738844 18 H 4.623404 3.473456 2.134070 2.766283 4.170153 19 H 4.123684 2.756564 2.135393 3.486781 4.618328 6 7 8 9 10 6 C 0.000000 7 H 2.166611 0.000000 8 H 3.414398 2.476618 0.000000 9 H 2.173048 4.310284 4.924973 0.000000 10 H 1.084851 2.493221 4.301805 2.529015 0.000000 11 O 3.644147 3.395115 3.247004 4.630387 4.127581 12 S 3.032351 3.434822 2.877012 3.611354 3.781508 13 O 2.486061 3.804240 3.761117 2.267581 3.165106 14 C 3.558137 5.102855 4.602399 2.742717 4.405510 15 H 3.901580 5.709197 5.546734 2.594429 4.550572 16 H 4.465230 5.749909 4.864445 3.818145 5.368806 17 C 4.246106 4.597776 2.695538 4.587347 5.330885 18 H 4.930145 5.565387 3.773318 4.842663 6.002042 19 H 4.918319 4.825346 2.533024 5.531283 5.985974 11 12 13 14 15 11 O 0.000000 12 S 1.428516 0.000000 13 O 2.613712 1.471903 0.000000 14 C 5.744025 4.409917 3.581925 0.000000 15 H 6.391708 5.082879 4.010931 1.080636 0.000000 16 H 6.385168 5.031297 4.405807 1.081456 1.804642 17 C 4.595096 3.443451 3.732562 3.017234 4.086464 18 H 5.437682 4.176106 4.224629 2.827511 3.832262 19 H 4.700066 3.780775 4.414928 4.082119 5.156605 16 17 18 19 16 H 0.000000 17 C 2.830062 0.000000 18 H 2.345338 1.079439 0.000000 19 H 3.826494 1.078898 1.800313 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 0.474424 -0.678372 1.650977 2 6 0 0.172208 0.622765 1.276550 3 6 0 -0.990467 0.915477 0.412315 4 6 0 -1.605353 -0.285875 -0.215165 5 6 0 -0.719519 -1.484577 -0.270136 6 6 0 0.041603 -1.765145 0.858523 7 1 0 1.151845 -0.865462 2.487061 8 1 0 0.558510 1.456785 1.863556 9 1 0 -0.944474 -2.243752 -1.017837 10 1 0 0.418559 -2.764641 1.047770 11 8 0 2.798451 0.361798 -0.216517 12 16 0 1.448198 0.439598 -0.676323 13 8 0 0.618035 -0.620138 -1.271543 14 6 0 -2.888274 -0.357043 -0.588338 15 1 0 -3.336806 -1.239857 -1.021041 16 1 0 -3.579740 0.469210 -0.494920 17 6 0 -1.411301 2.163878 0.164795 18 1 0 -2.238200 2.392971 -0.490142 19 1 0 -0.972665 3.041243 0.614074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6133445 0.9518274 0.8465489 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 348.3942555348 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 0.017228 -0.002652 -0.013202 Ang= 2.51 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) = 0.791351319515E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-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 -0.000101438 -0.003958216 -0.000349763 2 6 -0.000688425 0.001480056 -0.002090903 3 6 0.002644028 -0.000579964 -0.001757414 4 6 -0.003130769 -0.000222596 0.002664122 5 6 -0.000814822 0.002769653 -0.002906735 6 6 0.003644467 0.000330014 0.005749218 7 1 -0.000129371 -0.000097267 0.000030470 8 1 0.001496617 0.000322400 -0.001524306 9 1 0.000064832 -0.000732025 -0.000824295 10 1 -0.000206189 0.000032020 0.000372672 11 8 -0.000332766 0.000155809 0.000232624 12 16 0.000799465 0.003583636 0.003878512 13 8 -0.002508941 -0.003975070 -0.002757434 14 6 0.000962478 0.000873044 -0.002718126 15 1 -0.000030106 0.000015387 0.000054597 16 1 -0.000136047 -0.000156717 0.000229445 17 6 -0.001674157 0.000083031 0.001752958 18 1 0.000096405 0.000105633 -0.000007957 19 1 0.000044738 -0.000028829 -0.000027684 ------------------------------------------------------------------- Cartesian Forces: Max 0.005749218 RMS 0.001840205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008840943 RMS 0.001589198 Search for a saddle point. Step number 6 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 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05028 0.00449 0.00590 0.01004 0.01406 Eigenvalues --- 0.01738 0.01872 0.02003 0.02066 0.02217 Eigenvalues --- 0.02719 0.03327 0.03633 0.03713 0.04434 Eigenvalues --- 0.04488 0.06420 0.07802 0.08534 0.08584 Eigenvalues --- 0.08784 0.10207 0.10519 0.10730 0.10824 Eigenvalues --- 0.10958 0.12552 0.13511 0.14873 0.15115 Eigenvalues --- 0.17592 0.17940 0.25991 0.26319 0.26855 Eigenvalues --- 0.26915 0.27230 0.27898 0.27945 0.28068 Eigenvalues --- 0.35854 0.37221 0.37875 0.39344 0.46643 Eigenvalues --- 0.49515 0.58140 0.62131 0.73170 0.75390 Eigenvalues --- 0.77100 Eigenvectors required to have negative eigenvalues: R12 D12 D1 R15 D31 1 -0.76916 0.16699 0.15725 0.15523 -0.15227 D9 D24 D32 D3 D21 1 -0.14885 0.14396 -0.14282 0.14216 0.14180 RFO step: Lambda0=3.473853622D-04 Lambda=-1.40919553D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07409786 RMS(Int)= 0.00145713 Iteration 2 RMS(Cart)= 0.00268854 RMS(Int)= 0.00020539 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00020538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62154 0.00225 0.00000 -0.00440 -0.00435 2.61719 R2 2.67007 -0.00329 0.00000 0.00085 0.00094 2.67101 R3 2.06399 -0.00004 0.00000 -0.00001 -0.00001 2.06398 R4 2.79296 -0.00043 0.00000 -0.00382 -0.00386 2.78910 R5 2.06092 -0.00006 0.00000 0.00132 0.00132 2.06224 R6 2.81249 -0.00019 0.00000 -0.00027 -0.00036 2.81214 R7 2.53313 0.00025 0.00000 0.00231 0.00231 2.53544 R8 2.81855 0.00062 0.00000 -0.00292 -0.00295 2.81560 R9 2.52843 -0.00006 0.00000 0.00055 0.00055 2.52898 R10 2.62658 0.00504 0.00000 -0.00222 -0.00220 2.62438 R11 2.05799 0.00107 0.00000 0.00515 0.00515 2.06313 R12 3.55506 -0.00229 0.00000 0.06286 0.06286 3.61791 R13 2.05007 -0.00002 0.00000 -0.00015 -0.00015 2.04992 R14 2.69950 -0.00023 0.00000 -0.00159 -0.00159 2.69792 R15 2.78149 0.00467 0.00000 -0.00262 -0.00262 2.77887 R16 2.04211 -0.00002 0.00000 0.00015 0.00015 2.04225 R17 2.04366 -0.00002 0.00000 -0.00048 -0.00048 2.04318 R18 2.03984 -0.00005 0.00000 -0.00078 -0.00078 2.03907 R19 2.03882 -0.00002 0.00000 0.00035 0.00035 2.03917 A1 2.09821 -0.00049 0.00000 -0.00465 -0.00480 2.09341 A2 2.09715 0.00031 0.00000 0.00281 0.00287 2.10002 A3 2.08010 0.00007 0.00000 0.00108 0.00117 2.08127 A4 2.11175 0.00089 0.00000 0.00312 0.00266 2.11441 A5 2.08843 -0.00029 0.00000 -0.00008 0.00005 2.08848 A6 2.02854 -0.00046 0.00000 -0.00114 -0.00085 2.02769 A7 1.99509 0.00094 0.00000 0.01236 0.01170 2.00679 A8 2.14051 -0.00070 0.00000 -0.01002 -0.00969 2.13082 A9 2.14623 -0.00024 0.00000 -0.00228 -0.00197 2.14426 A10 2.00302 -0.00211 0.00000 -0.00363 -0.00482 1.99820 A11 2.16116 0.00129 0.00000 0.00740 0.00741 2.16857 A12 2.11349 0.00093 0.00000 0.00134 0.00134 2.11483 A13 2.04601 0.00154 0.00000 0.02384 0.02356 2.06957 A14 2.05203 -0.00037 0.00000 -0.00987 -0.00962 2.04241 A15 1.64345 -0.00189 0.00000 -0.01956 -0.01959 1.62386 A16 2.12929 -0.00086 0.00000 -0.01750 -0.01744 2.11185 A17 1.70688 -0.00127 0.00000 -0.00029 -0.00001 1.70687 A18 1.67269 0.00220 0.00000 0.02887 0.02889 1.70158 A19 2.05772 -0.00108 0.00000 -0.00173 -0.00191 2.05581 A20 2.09944 0.00006 0.00000 -0.00013 -0.00001 2.09943 A21 2.11520 0.00088 0.00000 0.00105 0.00112 2.11632 A22 2.24472 0.00060 0.00000 0.00358 0.00358 2.24831 A23 2.11364 -0.00884 0.00000 -0.01568 -0.01568 2.09796 A24 2.15689 -0.00003 0.00000 -0.00095 -0.00097 2.15592 A25 2.15117 0.00012 0.00000 0.00240 0.00238 2.15356 A26 1.97508 -0.00008 0.00000 -0.00136 -0.00138 1.97370 A27 2.15338 0.00017 0.00000 0.00350 0.00350 2.15688 A28 2.15654 -0.00012 0.00000 -0.00194 -0.00194 2.15460 A29 1.97307 -0.00006 0.00000 -0.00158 -0.00158 1.97149 D1 0.42189 0.00089 0.00000 0.00273 0.00241 0.42430 D2 -3.08131 0.00122 0.00000 0.00856 0.00822 -3.07309 D3 -2.85401 -0.00001 0.00000 -0.00379 -0.00387 -2.85788 D4 -0.07403 0.00032 0.00000 0.00204 0.00194 -0.07209 D5 -0.03195 -0.00034 0.00000 0.01762 0.01770 -0.01425 D6 2.95397 -0.00129 0.00000 0.01196 0.01219 2.96617 D7 -3.04053 0.00053 0.00000 0.02394 0.02378 -3.01676 D8 -0.05461 -0.00042 0.00000 0.01828 0.01827 -0.03634 D9 -0.20228 -0.00096 0.00000 -0.05485 -0.05515 -0.25742 D10 2.99389 -0.00093 0.00000 -0.05598 -0.05617 2.93772 D11 -2.99406 -0.00130 0.00000 -0.06066 -0.06091 -3.05497 D12 0.20210 -0.00126 0.00000 -0.06179 -0.06193 0.14017 D13 -0.35024 0.00079 0.00000 0.08399 0.08392 -0.26632 D14 2.67952 0.00192 0.00000 0.13570 0.13577 2.81529 D15 2.73658 0.00074 0.00000 0.08485 0.08468 2.82126 D16 -0.51684 0.00187 0.00000 0.13656 0.13653 -0.38031 D17 3.10494 -0.00007 0.00000 0.00399 0.00392 3.10886 D18 -0.05918 0.00004 0.00000 0.00292 0.00285 -0.05633 D19 0.02263 -0.00006 0.00000 0.00235 0.00242 0.02506 D20 -3.14148 0.00004 0.00000 0.00128 0.00135 -3.14013 D21 0.73806 0.00005 0.00000 -0.06352 -0.06360 0.67446 D22 -2.74880 0.00081 0.00000 -0.07761 -0.07758 -2.82638 D23 -1.02433 0.00224 0.00000 -0.05682 -0.05668 -1.08101 D24 -2.29506 -0.00109 0.00000 -0.11412 -0.11413 -2.40919 D25 0.50127 -0.00032 0.00000 -0.12821 -0.12811 0.37316 D26 2.22573 0.00111 0.00000 -0.10741 -0.10721 2.11852 D27 -3.11393 -0.00046 0.00000 -0.02211 -0.02223 -3.13616 D28 0.03780 -0.00076 0.00000 -0.03412 -0.03423 0.00357 D29 -0.09095 0.00056 0.00000 0.03247 0.03258 -0.05837 D30 3.06078 0.00026 0.00000 0.02046 0.02058 3.08136 D31 -0.54749 -0.00064 0.00000 0.00745 0.00778 -0.53971 D32 2.75125 0.00039 0.00000 0.01327 0.01346 2.76471 D33 2.95568 -0.00157 0.00000 0.02008 0.02024 2.97592 D34 -0.02876 -0.00054 0.00000 0.02591 0.02591 -0.00285 D35 1.17676 -0.00316 0.00000 -0.00991 -0.00971 1.16705 D36 -1.80768 -0.00212 0.00000 -0.00408 -0.00404 -1.81172 D37 1.21676 -0.00039 0.00000 -0.02642 -0.02646 1.19030 D38 -0.84671 -0.00140 0.00000 -0.04692 -0.04675 -0.89347 D39 -3.00185 -0.00075 0.00000 -0.03550 -0.03563 -3.03747 D40 1.80198 -0.00062 0.00000 0.03755 0.03755 1.83953 Item Value Threshold Converged? Maximum Force 0.008841 0.000450 NO RMS Force 0.001589 0.000300 NO Maximum Displacement 0.283922 0.001800 NO RMS Displacement 0.074266 0.001200 NO Predicted change in Energy=-6.210828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471636 -0.586296 1.723729 2 6 0 0.157923 0.684442 1.271048 3 6 0 -1.006347 0.916653 0.394169 4 6 0 -1.580628 -0.308371 -0.225520 5 6 0 -0.697424 -1.506467 -0.158654 6 6 0 0.046327 -1.719977 0.994565 7 1 0 1.154644 -0.718729 2.565684 8 1 0 0.542669 1.557017 1.801614 9 1 0 -0.921977 -2.327031 -0.842902 10 1 0 0.421431 -2.705787 1.247947 11 8 0 2.782346 0.474228 -0.170441 12 16 0 1.440748 0.452907 -0.658207 13 8 0 0.676237 -0.678463 -1.204046 14 6 0 -2.811725 -0.383469 -0.744892 15 1 0 -3.218883 -1.281147 -1.187991 16 1 0 -3.501904 0.448604 -0.762434 17 6 0 -1.465257 2.149516 0.130336 18 1 0 -2.295363 2.348802 -0.529596 19 1 0 -1.055320 3.044146 0.573059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384959 0.000000 3 C 2.492192 1.475928 0.000000 4 C 2.844046 2.499590 1.488118 0.000000 5 C 2.399329 2.752407 2.504507 1.489951 0.000000 6 C 1.413435 2.422834 2.901795 2.475524 1.388764 7 H 1.092212 2.153700 3.472727 3.929494 3.387138 8 H 2.145904 1.091292 2.188703 3.478122 3.842579 9 H 3.399987 3.834572 3.472600 2.211328 1.091763 10 H 2.172816 3.400532 3.986170 3.453540 2.160724 11 O 3.170484 3.001612 3.855998 4.432949 4.004009 12 S 2.773579 2.328363 2.703855 3.145707 2.942869 13 O 2.936362 2.872672 2.815985 2.487553 1.914517 14 C 4.112869 3.744764 2.499433 1.338278 2.464766 15 H 4.751932 4.616625 3.496980 2.134601 2.732775 16 H 4.800109 4.193447 2.790090 2.133680 3.471594 17 C 3.711485 2.466248 1.341699 2.486192 3.746904 18 H 4.620450 3.468577 2.136810 2.768372 4.189762 19 H 4.103139 2.743602 2.135563 3.486123 4.622940 6 7 8 9 10 6 C 0.000000 7 H 2.167782 0.000000 8 H 3.411213 2.477365 0.000000 9 H 2.163889 4.303191 4.921838 0.000000 10 H 1.084770 2.494480 4.300319 2.513931 0.000000 11 O 3.695615 3.399844 3.174522 4.692683 4.206927 12 S 3.065532 3.442101 2.841888 3.653031 3.827502 13 O 2.513051 3.800178 3.748227 2.324325 3.191744 14 C 3.602836 5.177296 4.637040 2.712598 4.451726 15 H 3.951926 5.790866 5.580519 2.547300 4.606004 16 H 4.514392 5.841445 4.915434 3.790337 5.420735 17 C 4.243200 4.584935 2.678804 4.613222 5.327533 18 H 4.935741 5.558152 3.757112 4.883418 6.007453 19 H 4.907969 4.797262 2.504889 5.556283 5.974780 11 12 13 14 15 11 O 0.000000 12 S 1.427675 0.000000 13 O 2.613950 1.470515 0.000000 14 C 5.688521 4.334809 3.530400 0.000000 15 H 6.334943 4.999977 3.941503 1.080713 0.000000 16 H 6.312124 4.943753 4.349961 1.081203 1.803674 17 C 4.575936 3.456175 3.789991 2.999168 4.072178 18 H 5.424587 4.191597 4.295302 2.788958 3.803013 19 H 4.678136 3.802749 4.473725 4.070688 5.146888 16 17 18 19 16 H 0.000000 17 C 2.799655 0.000000 18 H 2.262898 1.079028 0.000000 19 H 3.808694 1.079081 1.799182 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 0.512882 -0.673402 1.664548 2 6 0 0.208061 0.618546 1.269496 3 6 0 -0.981300 0.903671 0.443369 4 6 0 -1.600150 -0.287242 -0.199473 5 6 0 -0.738297 -1.502603 -0.207285 6 6 0 0.040835 -1.771686 0.910398 7 1 0 1.222060 -0.848934 2.476448 8 1 0 0.627671 1.463978 1.817301 9 1 0 -1.002181 -2.293279 -0.912368 10 1 0 0.405539 -2.772709 1.114532 11 8 0 2.776310 0.414584 -0.270690 12 16 0 1.418415 0.435244 -0.711089 13 8 0 0.613846 -0.661407 -1.270052 14 6 0 -2.849760 -0.321128 -0.677295 15 1 0 -3.289207 -1.194460 -1.137858 16 1 0 -3.524047 0.523247 -0.640291 17 6 0 -1.425369 2.153425 0.240695 18 1 0 -2.273924 2.391689 -0.381788 19 1 0 -0.983217 3.023676 0.700675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5822065 0.9545310 0.8541953 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 348.1958011854 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001094 -0.004227 -0.000794 Ang= 0.51 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) = 0.727111989903E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-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 0.000826276 -0.003141157 -0.000247623 2 6 -0.000794672 0.002581271 0.000008495 3 6 -0.000190979 0.001267197 -0.002671230 4 6 0.000613328 0.000295602 0.001371437 5 6 -0.003788210 -0.002134512 0.000193495 6 6 0.002563082 0.001377729 0.001863645 7 1 -0.000412871 -0.000086184 0.000255881 8 1 0.001055229 0.000301734 -0.000867320 9 1 0.001688686 0.000827743 -0.001574178 10 1 -0.000167745 -0.000051117 0.000270048 11 8 0.000749007 0.000123761 0.000131673 12 16 0.000567850 0.000870857 0.002030328 13 8 -0.001826355 -0.002312709 -0.001618451 14 6 0.000355222 0.000299419 -0.000987859 15 1 0.000021673 -0.000007756 -0.000066983 16 1 -0.000085259 0.000001111 0.000117550 17 6 -0.001234245 -0.000251780 0.001949069 18 1 -0.000001731 0.000006522 -0.000057821 19 1 0.000061716 0.000032267 -0.000100155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003788210 RMS 0.001270123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003165986 RMS 0.000816479 Search for a saddle point. Step number 7 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04937 0.00267 0.00608 0.01004 0.01419 Eigenvalues --- 0.01739 0.01876 0.02003 0.02074 0.02214 Eigenvalues --- 0.02716 0.03368 0.03606 0.03737 0.04434 Eigenvalues --- 0.04489 0.06421 0.07799 0.08534 0.08583 Eigenvalues --- 0.08774 0.10205 0.10519 0.10729 0.10823 Eigenvalues --- 0.10961 0.12579 0.13604 0.14953 0.15173 Eigenvalues --- 0.17772 0.17964 0.26006 0.26321 0.26855 Eigenvalues --- 0.26916 0.27246 0.27900 0.27945 0.28069 Eigenvalues --- 0.35745 0.37247 0.37874 0.39475 0.46645 Eigenvalues --- 0.49518 0.58165 0.62156 0.73214 0.75407 Eigenvalues --- 0.77102 Eigenvectors required to have negative eigenvalues: R12 D12 D1 D9 D31 1 -0.76395 0.16634 0.15623 -0.15458 -0.15428 R15 A18 D32 D3 D21 1 0.15243 0.14865 -0.14382 0.13967 0.13813 RFO step: Lambda0=1.249201154D-05 Lambda=-1.13776946D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10186396 RMS(Int)= 0.00200989 Iteration 2 RMS(Cart)= 0.00359993 RMS(Int)= 0.00041292 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00041291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61719 0.00317 0.00000 0.00547 0.00568 2.62287 R2 2.67101 -0.00065 0.00000 -0.00528 -0.00483 2.66618 R3 2.06398 -0.00005 0.00000 0.00019 0.00019 2.06417 R4 2.78910 0.00069 0.00000 0.00242 0.00223 2.79133 R5 2.06224 0.00019 0.00000 0.00040 0.00040 2.06265 R6 2.81214 0.00019 0.00000 0.00030 -0.00015 2.81199 R7 2.53544 -0.00015 0.00000 0.00008 0.00008 2.53552 R8 2.81560 0.00099 0.00000 0.00109 0.00088 2.81648 R9 2.52898 0.00008 0.00000 0.00219 0.00219 2.53117 R10 2.62438 0.00211 0.00000 0.00201 0.00224 2.62662 R11 2.06313 0.00002 0.00000 0.00041 0.00041 2.06354 R12 3.61791 -0.00123 0.00000 -0.02919 -0.02919 3.58872 R13 2.04992 0.00005 0.00000 0.00042 0.00042 2.05034 R14 2.69792 0.00075 0.00000 0.00344 0.00344 2.70136 R15 2.77887 0.00225 0.00000 0.00485 0.00485 2.78372 R16 2.04225 0.00003 0.00000 0.00014 0.00014 2.04239 R17 2.04318 0.00005 0.00000 -0.00006 -0.00006 2.04312 R18 2.03907 0.00004 0.00000 0.00027 0.00027 2.03933 R19 2.03917 0.00001 0.00000 0.00018 0.00018 2.03934 A1 2.09341 0.00063 0.00000 0.00136 0.00094 2.09435 A2 2.10002 -0.00017 0.00000 -0.00180 -0.00162 2.09840 A3 2.08127 -0.00041 0.00000 0.00154 0.00175 2.08302 A4 2.11441 -0.00037 0.00000 -0.00901 -0.01007 2.10434 A5 2.08848 0.00015 0.00000 -0.00069 -0.00030 2.08817 A6 2.02769 0.00028 0.00000 0.00201 0.00240 2.03009 A7 2.00679 -0.00051 0.00000 0.00572 0.00380 2.01059 A8 2.13082 0.00006 0.00000 -0.01072 -0.00987 2.12095 A9 2.14426 0.00046 0.00000 0.00606 0.00692 2.15118 A10 1.99820 0.00131 0.00000 0.01273 0.01072 2.00892 A11 2.16857 -0.00063 0.00000 -0.00271 -0.00194 2.16663 A12 2.11483 -0.00067 0.00000 -0.00829 -0.00753 2.10731 A13 2.06957 -0.00048 0.00000 0.01362 0.01261 2.08219 A14 2.04241 -0.00008 0.00000 -0.00350 -0.00325 2.03916 A15 1.62386 0.00109 0.00000 -0.02363 -0.02354 1.60032 A16 2.11185 0.00102 0.00000 -0.00003 0.00025 2.11210 A17 1.70687 -0.00174 0.00000 -0.00285 -0.00266 1.70422 A18 1.70158 -0.00057 0.00000 -0.00158 -0.00170 1.69988 A19 2.05581 -0.00030 0.00000 0.00288 0.00249 2.05830 A20 2.09943 0.00004 0.00000 -0.00021 -0.00004 2.09939 A21 2.11632 0.00024 0.00000 -0.00092 -0.00075 2.11557 A22 2.24831 0.00022 0.00000 -0.00663 -0.00663 2.24168 A23 2.09796 -0.00283 0.00000 -0.00524 -0.00524 2.09272 A24 2.15592 -0.00002 0.00000 -0.00076 -0.00076 2.15517 A25 2.15356 0.00001 0.00000 0.00188 0.00188 2.15544 A26 1.97370 0.00000 0.00000 -0.00113 -0.00113 1.97258 A27 2.15688 -0.00002 0.00000 0.00184 0.00183 2.15872 A28 2.15460 0.00004 0.00000 -0.00046 -0.00046 2.15413 A29 1.97149 -0.00002 0.00000 -0.00129 -0.00129 1.97020 D1 0.42430 -0.00006 0.00000 0.02916 0.02892 0.45322 D2 -3.07309 0.00018 0.00000 0.00451 0.00445 -3.06863 D3 -2.85788 0.00034 0.00000 0.03838 0.03818 -2.81970 D4 -0.07209 0.00058 0.00000 0.01372 0.01372 -0.05837 D5 -0.01425 0.00044 0.00000 0.00781 0.00773 -0.00652 D6 2.96617 0.00040 0.00000 0.01981 0.01984 2.98601 D7 -3.01676 0.00003 0.00000 -0.00103 -0.00119 -3.01794 D8 -0.03634 -0.00001 0.00000 0.01096 0.01093 -0.02541 D9 -0.25742 -0.00055 0.00000 -0.09657 -0.09643 -0.35385 D10 2.93772 -0.00079 0.00000 -0.11858 -0.11832 2.81940 D11 -3.05497 -0.00076 0.00000 -0.07231 -0.07233 -3.12730 D12 0.14017 -0.00100 0.00000 -0.09431 -0.09422 0.04595 D13 -0.26632 0.00085 0.00000 0.12222 0.12232 -0.14401 D14 2.81529 0.00108 0.00000 0.15478 0.15493 2.97023 D15 2.82126 0.00108 0.00000 0.14385 0.14406 2.96531 D16 -0.38031 0.00131 0.00000 0.17641 0.17667 -0.20364 D17 3.10886 0.00008 0.00000 0.01690 0.01682 3.12568 D18 -0.05633 0.00021 0.00000 0.02173 0.02165 -0.03468 D19 0.02506 -0.00015 0.00000 -0.00679 -0.00671 0.01834 D20 -3.14013 -0.00001 0.00000 -0.00195 -0.00188 3.14117 D21 0.67446 -0.00056 0.00000 -0.09178 -0.09188 0.58258 D22 -2.82638 0.00098 0.00000 -0.06254 -0.06258 -2.88896 D23 -1.08101 0.00090 0.00000 -0.07729 -0.07720 -1.15821 D24 -2.40919 -0.00079 0.00000 -0.12342 -0.12348 -2.53266 D25 0.37316 0.00075 0.00000 -0.09417 -0.09418 0.27898 D26 2.11852 0.00068 0.00000 -0.10893 -0.10880 2.00973 D27 -3.13616 -0.00021 0.00000 -0.01403 -0.01385 3.13317 D28 0.00357 -0.00027 0.00000 -0.01474 -0.01456 -0.01099 D29 -0.05837 0.00010 0.00000 0.02130 0.02112 -0.03725 D30 3.08136 0.00004 0.00000 0.02059 0.02041 3.10177 D31 -0.53971 0.00029 0.00000 0.02298 0.02320 -0.51651 D32 2.76471 0.00035 0.00000 0.01079 0.01089 2.77559 D33 2.97592 -0.00106 0.00000 -0.00689 -0.00677 2.96915 D34 -0.00285 -0.00100 0.00000 -0.01908 -0.01908 -0.02193 D35 1.16705 0.00046 0.00000 -0.00312 -0.00307 1.16398 D36 -1.81172 0.00053 0.00000 -0.01531 -0.01538 -1.82710 D37 1.19030 0.00064 0.00000 0.06148 0.06106 1.25136 D38 -0.89347 0.00117 0.00000 0.05242 0.05279 -0.84068 D39 -3.03747 0.00068 0.00000 0.05354 0.05359 -2.98389 D40 1.83953 0.00032 0.00000 -0.00918 -0.00918 1.83035 Item Value Threshold Converged? Maximum Force 0.003166 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.320254 0.001800 NO RMS Displacement 0.101811 0.001200 NO Predicted change in Energy=-6.756947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.508162 -0.543816 1.710615 2 6 0 0.189060 0.718169 1.228942 3 6 0 -1.023396 0.925699 0.411177 4 6 0 -1.572203 -0.299619 -0.230437 5 6 0 -0.714973 -1.513132 -0.112597 6 6 0 0.054751 -1.693831 1.030567 7 1 0 1.208885 -0.654451 2.541215 8 1 0 0.599178 1.602828 1.719416 9 1 0 -0.957985 -2.353669 -0.765944 10 1 0 0.417223 -2.676172 1.314874 11 8 0 2.816860 0.321874 -0.236477 12 16 0 1.458144 0.363794 -0.678742 13 8 0 0.631571 -0.736740 -1.203696 14 6 0 -2.758738 -0.357019 -0.849256 15 1 0 -3.143839 -1.251234 -1.318482 16 1 0 -3.431434 0.485614 -0.929137 17 6 0 -1.554096 2.146170 0.240662 18 1 0 -2.429447 2.339618 -0.360125 19 1 0 -1.158587 3.036495 0.704893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387963 0.000000 3 C 2.488711 1.477111 0.000000 4 C 2.855737 2.503542 1.488040 0.000000 5 C 2.399945 2.756031 2.513436 1.490417 0.000000 6 C 1.410880 2.423868 2.899652 2.486149 1.389947 7 H 1.092314 2.155502 3.466556 3.942386 3.388404 8 H 2.148591 1.091505 2.191515 3.483694 3.846098 9 H 3.399779 3.838160 3.484845 2.209785 1.091980 10 H 2.170673 3.403085 3.983155 3.463207 2.161528 11 O 3.141762 3.034771 3.941018 4.432850 3.982014 12 S 2.726765 2.318494 2.767977 3.134341 2.926740 13 O 2.923295 2.868850 2.847882 2.448454 1.899069 14 C 4.154571 3.763567 2.499093 1.339439 2.460942 15 H 4.797185 4.634234 3.496718 2.135288 2.724360 16 H 4.852673 4.221298 2.790836 2.135770 3.469998 17 C 3.694550 2.460585 1.341740 2.490812 3.770863 18 H 4.607788 3.465662 2.138003 2.777996 4.224260 19 H 4.075311 2.732291 2.135417 3.489352 4.643726 6 7 8 9 10 6 C 0.000000 7 H 2.166655 0.000000 8 H 3.411580 2.478388 0.000000 9 H 2.165288 4.303484 4.925001 0.000000 10 H 1.084993 2.493591 4.301930 2.514958 0.000000 11 O 3.646603 3.354752 3.222495 4.657072 4.141645 12 S 3.020773 3.386307 2.832700 3.637291 3.781456 13 O 2.498134 3.790042 3.744224 2.309280 3.185990 14 C 3.638203 5.227407 4.659900 2.690030 4.488725 15 H 3.993107 5.848044 5.602202 2.509705 4.652545 16 H 4.554548 5.905561 4.950639 3.769099 5.463025 17 C 4.237682 4.557421 2.668056 4.649425 5.319305 18 H 4.937001 5.533506 3.746988 4.935264 6.005606 19 H 4.894307 4.753955 2.484833 5.590838 5.957333 11 12 13 14 15 11 O 0.000000 12 S 1.429498 0.000000 13 O 2.613745 1.473083 0.000000 14 C 5.650104 4.281440 3.429870 0.000000 15 H 6.259020 4.918925 3.812034 1.080786 0.000000 16 H 6.288701 4.897500 4.251769 1.081172 1.803037 17 C 4.760354 3.618806 3.895444 2.984130 4.062089 18 H 5.622305 4.372501 4.421021 2.760350 3.784577 19 H 4.905050 3.988115 4.591806 4.061009 5.140029 16 17 18 19 16 H 0.000000 17 C 2.765912 0.000000 18 H 2.182907 1.079170 0.000000 19 H 3.787200 1.079174 1.798607 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 0.574790 -0.392616 1.713344 2 6 0 0.179905 0.816373 1.157600 3 6 0 -1.064883 0.909205 0.367827 4 6 0 -1.571409 -0.382257 -0.170523 5 6 0 -0.652398 -1.542938 0.001472 6 6 0 0.158664 -1.607226 1.128414 7 1 0 1.304299 -0.412085 2.526110 8 1 0 0.560277 1.751336 1.572985 9 1 0 -0.872914 -2.437403 -0.584807 10 1 0 0.577266 -2.549252 1.466895 11 8 0 2.779662 0.443179 -0.362868 12 16 0 1.408078 0.390231 -0.762141 13 8 0 0.621544 -0.781843 -1.183546 14 6 0 -2.771414 -0.538356 -0.744732 15 1 0 -3.125714 -1.480185 -1.139100 16 1 0 -3.486825 0.264082 -0.859681 17 6 0 -1.659799 2.088520 0.132120 18 1 0 -2.560946 2.198283 -0.451398 19 1 0 -1.295064 3.026615 0.521431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5860466 0.9411828 0.8538024 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 348.0371869893 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997970 0.057693 -0.000790 -0.026945 Ang= 7.30 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) = 0.678504021704E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-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 0.000033360 -0.003365885 0.000921162 2 6 0.000821010 0.000282722 -0.001082640 3 6 0.001285264 0.000670476 -0.002145388 4 6 -0.000871872 0.000369023 0.001106477 5 6 -0.001696041 0.000628666 -0.002663762 6 6 0.001556458 0.000863743 0.004216103 7 1 -0.000127466 -0.000134858 0.000031490 8 1 0.000711490 0.000108368 -0.000986046 9 1 0.001175264 0.000226225 -0.000926928 10 1 -0.000190541 -0.000043398 0.000121712 11 8 -0.000785414 0.000115846 0.001066876 12 16 0.000107522 0.003895292 0.000265343 13 8 -0.001579615 -0.003330638 -0.000695343 14 6 0.000170429 0.000178169 -0.000123946 15 1 -0.000001058 -0.000006232 0.000027954 16 1 0.000023468 0.000019762 0.000007134 17 6 -0.000661175 -0.000411523 0.000911333 18 1 -0.000025239 -0.000069309 -0.000007498 19 1 0.000054154 0.000003549 -0.000044034 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216103 RMS 0.001261665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005898139 RMS 0.001344133 Search for a saddle point. Step number 8 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 2 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03529 -0.00029 0.00543 0.01009 0.01400 Eigenvalues --- 0.01739 0.01877 0.02003 0.02076 0.02219 Eigenvalues --- 0.02711 0.03369 0.03768 0.03837 0.04435 Eigenvalues --- 0.04496 0.06425 0.07841 0.08534 0.08583 Eigenvalues --- 0.08774 0.10205 0.10512 0.10731 0.10824 Eigenvalues --- 0.10947 0.12794 0.13674 0.15001 0.15241 Eigenvalues --- 0.17966 0.18068 0.26020 0.26324 0.26855 Eigenvalues --- 0.26916 0.27268 0.27901 0.27946 0.28070 Eigenvalues --- 0.35862 0.37298 0.37885 0.39610 0.46682 Eigenvalues --- 0.49534 0.58217 0.62322 0.73344 0.75429 Eigenvalues --- 0.77120 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D3 D31 1 -0.77400 -0.20102 0.18429 0.16016 -0.15214 R15 D32 D10 D25 A18 1 0.14527 -0.14124 -0.13743 -0.12566 0.12513 RFO step: Lambda0=2.923835057D-04 Lambda=-1.84277098D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16989250 RMS(Int)= 0.02717153 Iteration 2 RMS(Cart)= 0.04735336 RMS(Int)= 0.00183291 Iteration 3 RMS(Cart)= 0.00188901 RMS(Int)= 0.00149509 Iteration 4 RMS(Cart)= 0.00000410 RMS(Int)= 0.00149508 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00149508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62287 0.00147 0.00000 -0.00884 -0.00804 2.61483 R2 2.66618 -0.00276 0.00000 0.00933 0.01091 2.67709 R3 2.06417 -0.00004 0.00000 -0.00132 -0.00132 2.06286 R4 2.79133 0.00098 0.00000 0.00235 0.00183 2.79316 R5 2.06265 -0.00009 0.00000 0.00115 0.00115 2.06380 R6 2.81199 0.00000 0.00000 -0.00075 -0.00234 2.80965 R7 2.53552 -0.00029 0.00000 0.00026 0.00026 2.53579 R8 2.81648 -0.00019 0.00000 -0.00823 -0.00904 2.80744 R9 2.53117 -0.00014 0.00000 0.00416 0.00416 2.53533 R10 2.62662 0.00359 0.00000 -0.01013 -0.00940 2.61722 R11 2.06354 0.00012 0.00000 -0.00157 -0.00157 2.06198 R12 3.58872 -0.00169 0.00000 0.11624 0.11624 3.70496 R13 2.05034 0.00001 0.00000 0.00177 0.00177 2.05211 R14 2.70136 -0.00042 0.00000 -0.00183 -0.00183 2.69953 R15 2.78372 0.00309 0.00000 -0.01327 -0.01327 2.77046 R16 2.04239 -0.00001 0.00000 0.00029 0.00029 2.04268 R17 2.04312 0.00000 0.00000 -0.00001 -0.00001 2.04311 R18 2.03933 0.00001 0.00000 0.00021 0.00021 2.03954 R19 2.03934 0.00000 0.00000 0.00082 0.00082 2.04016 A1 2.09435 -0.00108 0.00000 -0.00610 -0.00756 2.08679 A2 2.09840 0.00060 0.00000 0.00638 0.00710 2.10550 A3 2.08302 0.00035 0.00000 -0.00027 0.00050 2.08352 A4 2.10434 0.00049 0.00000 -0.01011 -0.01357 2.09077 A5 2.08817 -0.00014 0.00000 0.00409 0.00583 2.09400 A6 2.03009 -0.00034 0.00000 0.00355 0.00526 2.03535 A7 2.01059 0.00057 0.00000 0.00253 -0.00441 2.00618 A8 2.12095 -0.00005 0.00000 -0.01010 -0.00720 2.11376 A9 2.15118 -0.00052 0.00000 0.00903 0.01191 2.16309 A10 2.00892 -0.00147 0.00000 0.01701 0.00951 2.01843 A11 2.16663 0.00056 0.00000 -0.00473 -0.00187 2.16476 A12 2.10731 0.00093 0.00000 -0.01076 -0.00789 2.09942 A13 2.08219 0.00056 0.00000 0.02693 0.02284 2.10503 A14 2.03916 0.00106 0.00000 0.00412 0.00470 2.04386 A15 1.60032 -0.00334 0.00000 -0.01601 -0.01546 1.58487 A16 2.11210 -0.00134 0.00000 -0.00553 -0.00543 2.10668 A17 1.70422 0.00120 0.00000 -0.03564 -0.03527 1.66894 A18 1.69988 0.00127 0.00000 -0.02297 -0.02336 1.67652 A19 2.05830 0.00038 0.00000 0.00779 0.00632 2.06462 A20 2.09939 -0.00045 0.00000 -0.00472 -0.00392 2.09547 A21 2.11557 -0.00005 0.00000 -0.00336 -0.00264 2.11293 A22 2.24168 0.00099 0.00000 0.01387 0.01387 2.25555 A23 2.09272 -0.00590 0.00000 0.00271 0.00271 2.09543 A24 2.15517 0.00001 0.00000 -0.00184 -0.00184 2.15332 A25 2.15544 -0.00003 0.00000 0.00271 0.00271 2.15815 A26 1.97258 0.00003 0.00000 -0.00088 -0.00088 1.97170 A27 2.15872 -0.00008 0.00000 0.00308 0.00308 2.16180 A28 2.15413 0.00002 0.00000 -0.00262 -0.00263 2.15151 A29 1.97020 0.00006 0.00000 -0.00041 -0.00041 1.96979 D1 0.45322 0.00100 0.00000 0.03063 0.02996 0.48318 D2 -3.06863 0.00097 0.00000 0.02399 0.02374 -3.04490 D3 -2.81970 -0.00009 0.00000 0.03071 0.03033 -2.78937 D4 -0.05837 -0.00012 0.00000 0.02407 0.02411 -0.03426 D5 -0.00652 -0.00081 0.00000 0.03062 0.03061 0.02409 D6 2.98601 -0.00169 0.00000 0.02824 0.02858 3.01459 D7 -3.01794 0.00025 0.00000 0.03004 0.02974 -2.98821 D8 -0.02541 -0.00062 0.00000 0.02765 0.02771 0.00230 D9 -0.35385 -0.00062 0.00000 -0.17228 -0.17171 -0.52556 D10 2.81940 -0.00086 0.00000 -0.22237 -0.22165 2.59775 D11 -3.12730 -0.00062 0.00000 -0.16609 -0.16598 2.98990 D12 0.04595 -0.00086 0.00000 -0.21619 -0.21593 -0.16998 D13 -0.14401 -0.00038 0.00000 0.23735 0.23714 0.09314 D14 2.97023 0.00024 0.00000 0.30105 0.30111 -3.01184 D15 2.96531 -0.00013 0.00000 0.28803 0.28829 -3.02958 D16 -0.20364 0.00049 0.00000 0.35173 0.35226 0.14862 D17 3.12568 0.00016 0.00000 0.04302 0.04311 -3.11439 D18 -0.03468 0.00020 0.00000 0.04663 0.04673 0.01205 D19 0.01834 -0.00012 0.00000 -0.01103 -0.01113 0.00721 D20 3.14117 -0.00008 0.00000 -0.00741 -0.00751 3.13366 D21 0.58258 0.00057 0.00000 -0.18823 -0.18862 0.39396 D22 -2.88896 0.00120 0.00000 -0.10762 -0.10727 -2.99622 D23 -1.15821 0.00102 0.00000 -0.14132 -0.14112 -1.29933 D24 -2.53266 -0.00003 0.00000 -0.24966 -0.25011 -2.78277 D25 0.27898 0.00061 0.00000 -0.16905 -0.16875 0.11023 D26 2.00973 0.00043 0.00000 -0.20274 -0.20260 1.80713 D27 3.13317 -0.00029 0.00000 -0.01764 -0.01740 3.11577 D28 -0.01099 -0.00030 0.00000 -0.02097 -0.02073 -0.03172 D29 -0.03725 0.00033 0.00000 0.04989 0.04965 0.01240 D30 3.10177 0.00032 0.00000 0.04656 0.04632 -3.13509 D31 -0.51651 -0.00042 0.00000 0.04680 0.04774 -0.46878 D32 2.77559 0.00050 0.00000 0.04932 0.04989 2.82548 D33 2.96915 -0.00157 0.00000 -0.03948 -0.03878 2.93038 D34 -0.02193 -0.00065 0.00000 -0.03696 -0.03663 -0.05855 D35 1.16398 -0.00350 0.00000 0.01283 0.01279 1.17677 D36 -1.82710 -0.00258 0.00000 0.01535 0.01494 -1.81216 D37 1.25136 -0.00286 0.00000 -0.27918 -0.28062 0.97074 D38 -0.84068 -0.00299 0.00000 -0.29980 -0.29815 -1.13883 D39 -2.98389 -0.00220 0.00000 -0.27989 -0.28010 3.01920 D40 1.83035 -0.00255 0.00000 0.15941 0.15941 1.98976 Item Value Threshold Converged? Maximum Force 0.005898 0.000450 NO RMS Force 0.001344 0.000300 NO Maximum Displacement 0.678306 0.001800 NO RMS Displacement 0.211494 0.001200 NO Predicted change in Energy=-1.687583D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537325 -0.523707 1.737949 2 6 0 0.252240 0.711870 1.184116 3 6 0 -1.015213 0.913175 0.450800 4 6 0 -1.545823 -0.298221 -0.228579 5 6 0 -0.799655 -1.557304 0.026460 6 6 0 -0.011834 -1.693432 1.157369 7 1 0 1.273979 -0.618100 2.537986 8 1 0 0.742629 1.608613 1.568932 9 1 0 -1.079922 -2.429931 -0.565639 10 1 0 0.298445 -2.672699 1.509518 11 8 0 2.674288 0.565524 -0.512338 12 16 0 1.323704 0.313318 -0.903512 13 8 0 0.653409 -0.967029 -1.150002 14 6 0 -2.599433 -0.292467 -1.059162 15 1 0 -2.962227 -1.175812 -1.565629 16 1 0 -3.177071 0.592324 -1.288081 17 6 0 -1.626591 2.107618 0.437944 18 1 0 -2.564061 2.297994 -0.061808 19 1 0 -1.235053 2.978846 0.941144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383711 0.000000 3 C 2.476239 1.478078 0.000000 4 C 2.873601 2.499804 1.486803 0.000000 5 C 2.405209 2.756047 2.515908 1.485632 0.000000 6 C 1.416653 2.419902 2.881043 2.494111 1.384972 7 H 1.091617 2.155396 3.455654 3.963267 3.389664 8 H 2.148838 1.092114 2.196329 3.479091 3.844592 9 H 3.399367 3.834998 3.494809 2.207909 1.091150 10 H 2.174261 3.400489 3.962962 3.472816 2.156245 11 O 3.288895 2.960690 3.828957 4.316933 4.106700 12 S 2.880334 2.380140 2.768487 3.010598 2.978712 13 O 2.924085 2.903057 2.980274 2.476479 1.960582 14 C 4.209104 3.764708 2.498662 1.341639 2.453077 15 H 4.856515 4.632196 3.495815 2.136368 2.712379 16 H 4.919261 4.229211 2.792899 2.139295 3.464250 17 C 3.646425 2.456602 1.341880 2.497766 3.779522 18 H 4.562863 3.464054 2.139958 2.793734 4.240782 19 H 4.005509 2.722179 2.134423 3.493422 4.647889 6 7 8 9 10 6 C 0.000000 7 H 2.171579 0.000000 8 H 3.412052 2.485890 0.000000 9 H 2.156849 4.296053 4.918121 0.000000 10 H 1.085931 2.496155 4.304702 2.503020 0.000000 11 O 3.886651 3.558975 3.025066 4.803091 4.496512 12 S 3.171425 3.565658 2.851038 3.662921 3.973684 13 O 2.508819 3.756077 3.746263 2.342221 3.179364 14 C 3.683936 5.296115 4.657291 2.668563 4.545472 15 H 4.048144 5.924200 5.595038 2.473028 4.725376 16 H 4.606912 5.992976 4.955745 3.748864 5.528666 17 C 4.192015 4.500335 2.672329 4.679249 5.263598 18 H 4.892007 5.476594 3.750834 4.980942 5.947334 19 H 4.834584 4.667243 2.486540 5.616878 5.883419 11 12 13 14 15 11 O 0.000000 12 S 1.428531 0.000000 13 O 2.615203 1.466062 0.000000 14 C 5.370968 3.972683 3.323292 0.000000 15 H 5.992660 4.585315 3.645430 1.080938 0.000000 16 H 5.902618 4.525783 4.138022 1.081168 1.802636 17 C 4.666759 3.704491 4.144083 2.991346 4.071749 18 H 5.535767 4.445461 4.711332 2.776050 3.806224 19 H 4.818679 4.129774 4.848619 4.069919 5.150556 16 17 18 19 16 H 0.000000 17 C 2.771149 0.000000 18 H 2.188341 1.079279 0.000000 19 H 3.799522 1.079607 1.798815 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 0.514318 -0.365758 1.813140 2 6 0 0.195189 0.816737 1.169310 3 6 0 -1.052286 0.910838 0.382122 4 6 0 -1.503495 -0.365414 -0.232835 5 6 0 -0.712079 -1.569186 0.130064 6 6 0 0.039133 -1.594941 1.293320 7 1 0 1.224694 -0.373715 2.641953 8 1 0 0.630956 1.758396 1.510041 9 1 0 -0.931564 -2.490428 -0.411922 10 1 0 0.379428 -2.533825 1.719867 11 8 0 2.681737 0.673962 -0.431434 12 16 0 1.358862 0.334269 -0.850135 13 8 0 0.755430 -0.989204 -1.033517 14 6 0 -2.525258 -0.462568 -1.096871 15 1 0 -2.829788 -1.392798 -1.555522 16 1 0 -3.132787 0.377653 -1.403238 17 6 0 -1.715123 2.072138 0.269548 18 1 0 -2.641213 2.185849 -0.272919 19 1 0 -1.381239 2.991418 0.726710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4553919 0.9550464 0.8879279 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 347.2817857063 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.008649 0.015083 -0.003749 Ang= 2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.824686964000E-02 A.U. after 17 cycles NFock= 16 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 0.001575772 0.005241767 -0.003491333 2 6 -0.004094074 -0.000235504 0.005026571 3 6 0.001916047 0.000607967 -0.000127249 4 6 -0.001008653 0.000738808 -0.003562526 5 6 -0.001151381 -0.003431449 0.008042048 6 6 -0.002728598 -0.001604360 -0.001699742 7 1 0.000310164 -0.000166442 -0.000673593 8 1 0.000335734 -0.000527774 -0.001185514 9 1 0.000256867 -0.000027055 -0.000790830 10 1 0.000352491 0.000306655 -0.000161675 11 8 -0.000514331 -0.000122285 -0.002107475 12 16 0.001794734 -0.005274769 0.007129226 13 8 0.003251218 0.005273977 -0.007620189 14 6 -0.000282658 0.000600326 0.001723504 15 1 0.000023219 -0.000026609 0.000028476 16 1 0.000149143 -0.000028163 0.000275935 17 6 -0.000355090 -0.000926072 -0.000906222 18 1 0.000184092 -0.000291450 0.000093767 19 1 -0.000014695 -0.000107568 0.000006821 ------------------------------------------------------------------- Cartesian Forces: Max 0.008042048 RMS 0.002599049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005992210 RMS 0.001794232 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03676 0.00194 0.00782 0.01009 0.01400 Eigenvalues --- 0.01739 0.01880 0.02003 0.02086 0.02220 Eigenvalues --- 0.02713 0.03412 0.03777 0.03986 0.04437 Eigenvalues --- 0.04501 0.06432 0.07920 0.08534 0.08583 Eigenvalues --- 0.08786 0.10204 0.10505 0.10729 0.10824 Eigenvalues --- 0.10940 0.12951 0.13760 0.15001 0.15193 Eigenvalues --- 0.17995 0.18289 0.26024 0.26327 0.26855 Eigenvalues --- 0.26916 0.27273 0.27901 0.27946 0.28070 Eigenvalues --- 0.35950 0.37299 0.37882 0.39663 0.46671 Eigenvalues --- 0.49534 0.58231 0.62331 0.73377 0.75435 Eigenvalues --- 0.77136 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D3 1 -0.77102 0.17165 -0.16640 -0.15581 0.14861 D21 D12 D32 R15 D24 1 0.14849 0.14607 -0.14595 0.14484 0.13798 RFO step: Lambda0=1.146975666D-03 Lambda=-3.29788839D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08741726 RMS(Int)= 0.00498843 Iteration 2 RMS(Cart)= 0.01035230 RMS(Int)= 0.00019495 Iteration 3 RMS(Cart)= 0.00010568 RMS(Int)= 0.00018899 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61483 -0.00217 0.00000 0.01044 0.01054 2.62537 R2 2.67709 0.00369 0.00000 -0.01300 -0.01291 2.66417 R3 2.06286 -0.00027 0.00000 0.00036 0.00036 2.06322 R4 2.79316 -0.00234 0.00000 -0.00142 -0.00137 2.79179 R5 2.06380 -0.00070 0.00000 -0.00086 -0.00086 2.06293 R6 2.80965 -0.00132 0.00000 0.00251 0.00242 2.81207 R7 2.53579 -0.00109 0.00000 -0.00126 -0.00126 2.53453 R8 2.80744 0.00203 0.00000 0.00779 0.00766 2.81510 R9 2.53533 -0.00117 0.00000 -0.00322 -0.00322 2.53211 R10 2.61722 -0.00284 0.00000 0.01152 0.01150 2.62871 R11 2.06198 0.00038 0.00000 0.00259 0.00259 2.06457 R12 3.70496 0.00488 0.00000 -0.07180 -0.07180 3.63316 R13 2.05211 -0.00023 0.00000 -0.00146 -0.00146 2.05066 R14 2.69953 -0.00108 0.00000 0.00244 0.00244 2.70198 R15 2.77046 -0.00328 0.00000 0.01481 0.01481 2.78527 R16 2.04268 0.00000 0.00000 -0.00011 -0.00011 2.04257 R17 2.04311 -0.00016 0.00000 0.00000 0.00000 2.04311 R18 2.03954 -0.00025 0.00000 -0.00012 -0.00012 2.03942 R19 2.04016 -0.00009 0.00000 -0.00051 -0.00051 2.03965 A1 2.08679 0.00186 0.00000 0.00015 -0.00001 2.08678 A2 2.10550 -0.00068 0.00000 -0.00353 -0.00347 2.10204 A3 2.08352 -0.00106 0.00000 0.00254 0.00260 2.08612 A4 2.09077 0.00011 0.00000 -0.00108 -0.00120 2.08958 A5 2.09400 0.00032 0.00000 -0.00304 -0.00302 2.09098 A6 2.03535 0.00014 0.00000 -0.00252 -0.00258 2.03277 A7 2.00618 -0.00032 0.00000 0.00291 0.00257 2.00875 A8 2.11376 0.00175 0.00000 0.00649 0.00661 2.12036 A9 2.16309 -0.00143 0.00000 -0.00915 -0.00902 2.15407 A10 2.01843 0.00127 0.00000 -0.00893 -0.00956 2.00887 A11 2.16476 -0.00194 0.00000 0.00069 0.00082 2.16559 A12 2.09942 0.00068 0.00000 0.00915 0.00928 2.10870 A13 2.10503 -0.00031 0.00000 -0.00805 -0.00881 2.09622 A14 2.04386 -0.00208 0.00000 -0.00531 -0.00552 2.03834 A15 1.58487 0.00342 0.00000 -0.01302 -0.01277 1.57210 A16 2.10668 0.00251 0.00000 -0.00032 -0.00110 2.10558 A17 1.66894 -0.00380 0.00000 0.04063 0.04058 1.70952 A18 1.67652 -0.00009 0.00000 0.02552 0.02535 1.70187 A19 2.06462 -0.00196 0.00000 -0.00617 -0.00646 2.05816 A20 2.09547 0.00095 0.00000 0.00534 0.00546 2.10093 A21 2.11293 0.00097 0.00000 -0.00052 -0.00039 2.11253 A22 2.25555 -0.00004 0.00000 -0.01282 -0.01282 2.24273 A23 2.09543 -0.00359 0.00000 -0.02271 -0.02271 2.07273 A24 2.15332 0.00010 0.00000 0.00105 0.00105 2.15437 A25 2.15815 -0.00030 0.00000 -0.00241 -0.00241 2.15574 A26 1.97170 0.00019 0.00000 0.00138 0.00138 1.97307 A27 2.16180 -0.00030 0.00000 -0.00293 -0.00293 2.15887 A28 2.15151 0.00010 0.00000 0.00178 0.00178 2.15328 A29 1.96979 0.00020 0.00000 0.00113 0.00113 1.97092 D1 0.48318 -0.00176 0.00000 0.00938 0.00941 0.49259 D2 -3.04490 -0.00005 0.00000 -0.01069 -0.01058 -3.05547 D3 -2.78937 -0.00083 0.00000 0.00209 0.00207 -2.78730 D4 -0.03426 0.00088 0.00000 -0.01798 -0.01792 -0.05219 D5 0.02409 0.00166 0.00000 0.00895 0.00890 0.03299 D6 3.01459 0.00144 0.00000 -0.00107 -0.00114 3.01346 D7 -2.98821 0.00071 0.00000 0.01660 0.01664 -2.97157 D8 0.00230 0.00050 0.00000 0.00659 0.00660 0.00889 D9 -0.52556 0.00103 0.00000 0.01495 0.01510 -0.51046 D10 2.59775 0.00115 0.00000 0.02941 0.02962 2.62737 D11 2.98990 -0.00066 0.00000 0.03450 0.03455 3.02445 D12 -0.16998 -0.00054 0.00000 0.04896 0.04907 -0.12091 D13 0.09314 0.00062 0.00000 -0.05312 -0.05312 0.04002 D14 -3.01184 0.00007 0.00000 -0.08185 -0.08177 -3.09361 D15 -3.02958 0.00045 0.00000 -0.06824 -0.06814 -3.09773 D16 0.14862 -0.00010 0.00000 -0.09696 -0.09679 0.05183 D17 -3.11439 -0.00002 0.00000 -0.01142 -0.01140 -3.12579 D18 0.01205 -0.00011 0.00000 -0.01398 -0.01395 -0.00189 D19 0.00721 0.00013 0.00000 0.00453 0.00451 0.01172 D20 3.13366 0.00004 0.00000 0.00198 0.00195 3.13562 D21 0.39396 -0.00062 0.00000 0.07457 0.07445 0.46841 D22 -2.99622 0.00029 0.00000 0.01413 0.01415 -2.98207 D23 -1.29933 0.00179 0.00000 0.03571 0.03566 -1.26368 D24 -2.78277 -0.00016 0.00000 0.10196 0.10191 -2.68086 D25 0.11023 0.00076 0.00000 0.04153 0.04161 0.15184 D26 1.80713 0.00226 0.00000 0.06310 0.06311 1.87024 D27 3.11577 0.00030 0.00000 0.01301 0.01311 3.12888 D28 -0.03172 0.00018 0.00000 0.01736 0.01746 -0.01426 D29 0.01240 -0.00028 0.00000 -0.01661 -0.01671 -0.00431 D30 -3.13509 -0.00040 0.00000 -0.01226 -0.01236 3.13573 D31 -0.46878 0.00022 0.00000 -0.05224 -0.05216 -0.52094 D32 2.82548 0.00044 0.00000 -0.04264 -0.04258 2.78290 D33 2.93038 -0.00006 0.00000 0.01114 0.01117 2.94155 D34 -0.05855 0.00017 0.00000 0.02073 0.02076 -0.03780 D35 1.17677 0.00189 0.00000 -0.04423 -0.04435 1.13242 D36 -1.81216 0.00212 0.00000 -0.03463 -0.03477 -1.84692 D37 0.97074 0.00582 0.00000 0.19428 0.19412 1.16486 D38 -1.13883 0.00599 0.00000 0.20094 0.20162 -0.93721 D39 3.01920 0.00415 0.00000 0.18908 0.18856 -3.07542 D40 1.98976 0.00394 0.00000 -0.09233 -0.09233 1.89743 Item Value Threshold Converged? Maximum Force 0.005992 0.000450 NO RMS Force 0.001794 0.000300 NO Maximum Displacement 0.336960 0.001800 NO RMS Displacement 0.085726 0.001200 NO Predicted change in Energy=-1.328302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544355 -0.517276 1.708101 2 6 0 0.250058 0.724541 1.159103 3 6 0 -1.018260 0.919850 0.427121 4 6 0 -1.553398 -0.295881 -0.243713 5 6 0 -0.757508 -1.537047 -0.031044 6 6 0 0.015099 -1.682415 1.116554 7 1 0 1.280635 -0.607408 2.509234 8 1 0 0.721564 1.622165 1.563664 9 1 0 -1.033588 -2.407768 -0.630403 10 1 0 0.329475 -2.662985 1.458931 11 8 0 2.752742 0.387213 -0.340625 12 16 0 1.388284 0.321794 -0.762967 13 8 0 0.616242 -0.858093 -1.192152 14 6 0 -2.660299 -0.311076 -0.998672 15 1 0 -3.033548 -1.198186 -1.490631 16 1 0 -3.272889 0.561648 -1.177601 17 6 0 -1.627524 2.114038 0.387543 18 1 0 -2.560831 2.293342 -0.123824 19 1 0 -1.241475 2.994124 0.878847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389288 0.000000 3 C 2.479518 1.477354 0.000000 4 C 2.873875 2.502320 1.488083 0.000000 5 C 2.399876 2.747075 2.512817 1.489685 0.000000 6 C 1.409819 2.418771 2.883563 2.496595 1.391056 7 H 1.091809 2.158480 3.457258 3.963270 3.386927 8 H 2.151621 1.091658 2.193619 3.481518 3.835541 9 H 3.395948 3.829026 3.491653 2.209027 1.092523 10 H 2.170789 3.401696 3.964560 3.470935 2.160856 11 O 3.145211 2.937073 3.885047 4.361060 4.015031 12 S 2.742705 2.269827 2.750533 3.050350 2.931795 13 O 2.921095 2.857835 2.907701 2.433713 1.922587 14 C 4.199874 3.768113 2.498871 1.339934 2.461691 15 H 4.847361 4.636813 3.496460 2.135369 2.724991 16 H 4.905375 4.230588 2.790483 2.136387 3.470771 17 C 3.658517 2.459943 1.341214 2.492326 3.776582 18 H 4.571401 3.465276 2.137650 2.780894 4.234674 19 H 4.025765 2.730242 2.134594 3.490210 4.646895 6 7 8 9 10 6 C 0.000000 7 H 2.167206 0.000000 8 H 3.408702 2.485490 0.000000 9 H 2.162809 4.295841 4.912724 0.000000 10 H 1.085160 2.496645 4.304325 2.507668 0.000000 11 O 3.728460 3.358284 3.045834 4.715101 4.291192 12 S 3.071658 3.403278 2.747488 3.651512 3.868696 13 O 2.524085 3.768889 3.709083 2.332165 3.219956 14 C 3.675936 5.284334 4.662616 2.679166 4.528801 15 H 4.040561 5.912708 5.602139 2.490566 4.706960 16 H 4.594543 5.974448 4.959324 3.759166 5.506958 17 C 4.200325 4.512786 2.672717 4.672870 5.272350 18 H 4.896999 5.486731 3.751295 4.968856 5.951820 19 H 4.848247 4.689375 2.490937 5.612619 5.899768 11 12 13 14 15 11 O 0.000000 12 S 1.429824 0.000000 13 O 2.615438 1.473900 0.000000 14 C 5.497421 4.104522 3.327520 0.000000 15 H 6.108776 4.732064 3.677733 1.080880 0.000000 16 H 6.085983 4.685722 4.140196 1.081170 1.803410 17 C 4.764334 3.692006 4.045181 2.978153 4.058974 18 H 5.649282 4.459935 4.600725 2.749226 3.779205 19 H 4.923095 4.092986 4.751813 4.057399 5.138231 16 17 18 19 16 H 0.000000 17 C 2.750786 0.000000 18 H 2.148543 1.079217 0.000000 19 H 3.777905 1.079335 1.799207 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 0.605611 -0.253449 1.746927 2 6 0 0.223409 0.891843 1.059652 3 6 0 -1.065228 0.917070 0.337604 4 6 0 -1.529704 -0.402107 -0.170752 5 6 0 -0.651857 -1.555948 0.171592 6 6 0 0.144845 -1.512542 1.311073 7 1 0 1.357537 -0.199535 2.536704 8 1 0 0.641280 1.859663 1.343246 9 1 0 -0.879260 -2.508414 -0.312869 10 1 0 0.527152 -2.422771 1.761514 11 8 0 2.721098 0.533386 -0.443497 12 16 0 1.357899 0.331752 -0.824849 13 8 0 0.658158 -0.937554 -1.092445 14 6 0 -2.643923 -0.578059 -0.893926 15 1 0 -2.965683 -1.539868 -1.267687 16 1 0 -3.314442 0.226377 -1.162653 17 6 0 -1.751341 2.057042 0.168587 18 1 0 -2.701524 2.114156 -0.339938 19 1 0 -1.416361 3.012616 0.542258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5386656 0.9519126 0.8749803 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 348.2720500960 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 0.022861 -0.015373 -0.004210 Ang= 3.19 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) = 0.662350234921E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-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 0.000083940 -0.004379833 0.000415704 2 6 0.000494636 0.002569879 -0.001655049 3 6 -0.001270936 0.000759309 -0.001217592 4 6 -0.000290747 0.000113738 0.000692437 5 6 -0.000939930 0.000075726 -0.002185911 6 6 0.002070559 0.001531367 0.001676534 7 1 -0.000257953 -0.000010023 0.000311980 8 1 0.000016284 0.000417352 0.000475308 9 1 0.001204389 0.000381645 -0.000904675 10 1 -0.000009237 -0.000036364 0.000102034 11 8 0.001411025 -0.000118130 0.000282431 12 16 0.001388787 0.002347685 0.000736114 13 8 -0.003646779 -0.003350584 0.000692925 14 6 -0.000219071 -0.000100971 0.000508012 15 1 0.000022623 -0.000005482 -0.000051201 16 1 -0.000053128 -0.000006557 0.000062757 17 6 -0.000021777 -0.000248395 0.000129424 18 1 0.000034996 0.000035252 -0.000110853 19 1 -0.000017680 0.000024383 0.000039620 ------------------------------------------------------------------- Cartesian Forces: Max 0.004379833 RMS 0.001234009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003547960 RMS 0.000804536 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04293 0.00165 0.00962 0.01104 0.01407 Eigenvalues --- 0.01739 0.01889 0.02003 0.02129 0.02245 Eigenvalues --- 0.02711 0.03489 0.03786 0.04103 0.04438 Eigenvalues --- 0.04501 0.06439 0.07884 0.08534 0.08583 Eigenvalues --- 0.08771 0.10196 0.10495 0.10725 0.10821 Eigenvalues --- 0.10929 0.12845 0.13726 0.15017 0.15208 Eigenvalues --- 0.17990 0.18192 0.26026 0.26327 0.26855 Eigenvalues --- 0.26917 0.27275 0.27896 0.27946 0.28070 Eigenvalues --- 0.35965 0.37288 0.37864 0.39670 0.46672 Eigenvalues --- 0.49534 0.58213 0.62304 0.73356 0.75437 Eigenvalues --- 0.77138 Eigenvectors required to have negative eigenvalues: R12 D1 D21 D12 D31 1 0.76177 -0.16529 -0.15704 -0.15303 0.15213 D24 R15 D9 D32 D3 1 -0.15208 -0.15018 0.14665 0.14354 -0.14241 RFO step: Lambda0=2.234289039D-04 Lambda=-5.29689131D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07176751 RMS(Int)= 0.00120292 Iteration 2 RMS(Cart)= 0.00197246 RMS(Int)= 0.00038363 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00038363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 0.00354 0.00000 -0.00499 -0.00493 2.62044 R2 2.66417 -0.00148 0.00000 0.00781 0.00804 2.67221 R3 2.06322 0.00006 0.00000 0.00020 0.00020 2.06342 R4 2.79179 0.00106 0.00000 0.00267 0.00239 2.79418 R5 2.06293 0.00053 0.00000 0.00017 0.00017 2.06310 R6 2.81207 -0.00027 0.00000 -0.00094 -0.00118 2.81089 R7 2.53453 -0.00017 0.00000 -0.00024 -0.00024 2.53428 R8 2.81510 0.00060 0.00000 -0.00223 -0.00214 2.81296 R9 2.53211 -0.00009 0.00000 0.00028 0.00028 2.53239 R10 2.62871 0.00167 0.00000 -0.00886 -0.00870 2.62002 R11 2.06457 -0.00011 0.00000 -0.00301 -0.00301 2.06156 R12 3.63316 -0.00203 0.00000 0.05377 0.05377 3.68693 R13 2.05066 0.00006 0.00000 0.00075 0.00075 2.05140 R14 2.70198 0.00142 0.00000 -0.00049 -0.00049 2.70148 R15 2.78527 0.00355 0.00000 -0.00718 -0.00718 2.77808 R16 2.04257 0.00002 0.00000 -0.00001 -0.00001 2.04256 R17 2.04311 0.00001 0.00000 -0.00002 -0.00002 2.04310 R18 2.03942 0.00003 0.00000 0.00033 0.00033 2.03976 R19 2.03965 0.00003 0.00000 0.00007 0.00007 2.03972 A1 2.08678 0.00015 0.00000 0.00806 0.00756 2.09434 A2 2.10204 -0.00002 0.00000 -0.00112 -0.00092 2.10112 A3 2.08612 -0.00010 0.00000 -0.00579 -0.00552 2.08060 A4 2.08958 -0.00041 0.00000 0.01022 0.00893 2.09851 A5 2.09098 0.00015 0.00000 0.00319 0.00339 2.09437 A6 2.03277 0.00012 0.00000 -0.00037 0.00004 2.03281 A7 2.00875 -0.00045 0.00000 0.00319 0.00169 2.01044 A8 2.12036 0.00029 0.00000 -0.00121 -0.00047 2.11989 A9 2.15407 0.00016 0.00000 -0.00201 -0.00128 2.15279 A10 2.00887 0.00081 0.00000 0.01119 0.01005 2.01892 A11 2.16559 -0.00041 0.00000 -0.00544 -0.00492 2.16067 A12 2.10870 -0.00039 0.00000 -0.00565 -0.00512 2.10358 A13 2.09622 -0.00025 0.00000 -0.00410 -0.00470 2.09152 A14 2.03834 -0.00023 0.00000 0.00407 0.00405 2.04240 A15 1.57210 0.00177 0.00000 0.03314 0.03316 1.60526 A16 2.10558 0.00054 0.00000 0.01633 0.01544 2.12101 A17 1.70952 -0.00118 0.00000 -0.04122 -0.04121 1.66831 A18 1.70187 -0.00077 0.00000 -0.04303 -0.04291 1.65896 A19 2.05816 -0.00003 0.00000 0.00542 0.00503 2.06318 A20 2.10093 -0.00001 0.00000 -0.00635 -0.00619 2.09474 A21 2.11253 0.00007 0.00000 0.00224 0.00245 2.11498 A22 2.24273 -0.00055 0.00000 0.00299 0.00299 2.24572 A23 2.07273 0.00184 0.00000 0.01627 0.01627 2.08899 A24 2.15437 0.00000 0.00000 0.00009 0.00009 2.15447 A25 2.15574 0.00000 0.00000 0.00002 0.00002 2.15575 A26 1.97307 0.00000 0.00000 -0.00011 -0.00011 1.97296 A27 2.15887 0.00000 0.00000 -0.00048 -0.00048 2.15839 A28 2.15328 0.00002 0.00000 0.00057 0.00056 2.15384 A29 1.97092 -0.00001 0.00000 -0.00002 -0.00002 1.97089 D1 0.49259 0.00015 0.00000 -0.02966 -0.03015 0.46244 D2 -3.05547 -0.00022 0.00000 0.00642 0.00606 -3.04941 D3 -2.78730 0.00042 0.00000 -0.02056 -0.02088 -2.80818 D4 -0.05219 0.00006 0.00000 0.01552 0.01533 -0.03685 D5 0.03299 0.00005 0.00000 -0.03846 -0.03860 -0.00561 D6 3.01346 0.00025 0.00000 -0.02915 -0.02921 2.98424 D7 -2.97157 -0.00023 0.00000 -0.04784 -0.04812 -3.01969 D8 0.00889 -0.00002 0.00000 -0.03853 -0.03873 -0.02983 D9 -0.51046 -0.00003 0.00000 0.10169 0.10149 -0.40897 D10 2.62737 -0.00009 0.00000 0.09352 0.09332 2.72070 D11 3.02445 0.00030 0.00000 0.06607 0.06584 3.09029 D12 -0.12091 0.00024 0.00000 0.05791 0.05768 -0.06323 D13 0.04002 0.00003 0.00000 -0.09832 -0.09850 -0.05848 D14 -3.09361 0.00004 0.00000 -0.11232 -0.11252 3.07706 D15 -3.09773 0.00009 0.00000 -0.08998 -0.09017 3.09528 D16 0.05183 0.00010 0.00000 -0.10398 -0.10419 -0.05236 D17 -3.12579 -0.00007 0.00000 -0.00483 -0.00484 -3.13063 D18 -0.00189 0.00000 0.00000 0.00043 0.00043 -0.00147 D19 0.01172 -0.00013 0.00000 -0.01368 -0.01367 -0.00195 D20 3.13562 -0.00006 0.00000 -0.00842 -0.00841 3.12721 D21 0.46841 0.00026 0.00000 0.03484 0.03473 0.50314 D22 -2.98207 0.00059 0.00000 0.09465 0.09442 -2.88765 D23 -1.26368 0.00062 0.00000 0.06356 0.06356 -1.20011 D24 -2.68086 0.00025 0.00000 0.04834 0.04824 -2.63262 D25 0.15184 0.00058 0.00000 0.10815 0.10794 0.25978 D26 1.87024 0.00061 0.00000 0.07707 0.07708 1.94732 D27 3.12888 -0.00005 0.00000 0.00117 0.00112 3.13000 D28 -0.01426 -0.00007 0.00000 -0.00207 -0.00213 -0.01639 D29 -0.00431 -0.00004 0.00000 -0.01367 -0.01361 -0.01792 D30 3.13573 -0.00007 0.00000 -0.01691 -0.01685 3.11887 D31 -0.52094 -0.00014 0.00000 0.03854 0.03872 -0.48222 D32 2.78290 -0.00034 0.00000 0.02999 0.03005 2.81296 D33 2.94155 -0.00034 0.00000 -0.02122 -0.02149 2.92006 D34 -0.03780 -0.00054 0.00000 -0.02977 -0.03016 -0.06795 D35 1.13242 0.00119 0.00000 0.05213 0.05232 1.18474 D36 -1.84692 0.00099 0.00000 0.04358 0.04365 -1.80327 D37 1.16486 0.00097 0.00000 -0.01477 -0.01493 1.14993 D38 -0.93721 0.00103 0.00000 -0.01257 -0.01137 -0.94858 D39 -3.07542 0.00095 0.00000 -0.00869 -0.00972 -3.08514 D40 1.89743 0.00025 0.00000 0.01431 0.01431 1.91175 Item Value Threshold Converged? Maximum Force 0.003548 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.222706 0.001800 NO RMS Displacement 0.071814 0.001200 NO Predicted change in Energy=-1.842999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518547 -0.530518 1.713865 2 6 0 0.212634 0.722639 1.205050 3 6 0 -1.021721 0.925079 0.416575 4 6 0 -1.568341 -0.298412 -0.229036 5 6 0 -0.758150 -1.535260 -0.057016 6 6 0 0.029384 -1.692352 1.073190 7 1 0 1.231946 -0.634543 2.533936 8 1 0 0.659609 1.615234 1.647085 9 1 0 -0.994642 -2.377338 -0.709018 10 1 0 0.384266 -2.671547 1.379243 11 8 0 2.807830 0.385331 -0.313441 12 16 0 1.446106 0.329424 -0.744986 13 8 0 0.670209 -0.837869 -1.188383 14 6 0 -2.714936 -0.326684 -0.922102 15 1 0 -3.101652 -1.216909 -1.397753 16 1 0 -3.350744 0.536861 -1.059750 17 6 0 -1.598136 2.131801 0.316202 18 1 0 -2.503648 2.317914 -0.241022 19 1 0 -1.209424 3.017727 0.794826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386678 0.000000 3 C 2.484783 1.478617 0.000000 4 C 2.860741 2.504201 1.487460 0.000000 5 C 2.403223 2.762850 2.519330 1.488554 0.000000 6 C 1.414073 2.425520 2.896016 2.488290 1.386453 7 H 1.091915 2.155662 3.463330 3.948242 3.388924 8 H 2.151421 1.091745 2.194844 3.485059 3.852222 9 H 3.401595 3.838102 3.489075 2.209399 1.090931 10 H 2.171177 3.402984 3.979855 3.468574 2.158496 11 O 3.192110 3.025662 3.935697 4.430068 4.058403 12 S 2.765107 2.340665 2.791808 3.122062 2.968012 13 O 2.922415 2.893628 2.923439 2.494487 1.951039 14 C 4.176755 3.767827 2.495184 1.340082 2.457242 15 H 4.822773 4.639065 3.493710 2.135551 2.718625 16 H 4.878898 4.226287 2.784708 2.136522 3.467089 17 C 3.677193 2.460625 1.341084 2.490805 3.780502 18 H 4.590077 3.466152 2.137412 2.778507 4.234095 19 H 4.052229 2.730927 2.134826 3.489111 4.653920 6 7 8 9 10 6 C 0.000000 7 H 2.167694 0.000000 8 H 3.415650 2.485070 0.000000 9 H 2.166587 4.302532 4.922236 0.000000 10 H 1.085557 2.490234 4.303957 2.519679 0.000000 11 O 3.736211 3.410441 3.157717 4.716738 4.252452 12 S 3.066015 3.424388 2.827347 3.644874 3.826968 13 O 2.501102 3.769954 3.749361 2.317646 3.168098 14 C 3.657530 5.255175 4.664689 2.685144 4.516595 15 H 4.016838 5.880256 5.607064 2.502088 4.688209 16 H 4.576471 5.940356 4.957094 3.763879 5.494804 17 C 4.224452 4.536559 2.671236 4.663433 5.303972 18 H 4.921954 5.511085 3.750320 4.953938 5.988324 19 H 4.878214 4.724814 2.487291 5.604855 5.937106 11 12 13 14 15 11 O 0.000000 12 S 1.429563 0.000000 13 O 2.613650 1.470099 0.000000 14 C 5.601641 4.216173 3.433864 0.000000 15 H 6.218109 4.847613 3.796636 1.080876 0.000000 16 H 6.205479 4.811640 4.251410 1.081161 1.803331 17 C 4.781123 3.693520 4.028412 2.970654 4.051180 18 H 5.652603 4.450688 4.574912 2.739053 3.767042 19 H 4.929107 4.080421 4.725649 4.049629 5.130309 16 17 18 19 16 H 0.000000 17 C 2.740203 0.000000 18 H 2.135424 1.079393 0.000000 19 H 3.765554 1.079371 1.799370 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 0.551767 -0.324682 1.746157 2 6 0 0.172154 0.857048 1.127864 3 6 0 -1.077471 0.916969 0.339731 4 6 0 -1.559299 -0.389459 -0.183362 5 6 0 -0.679647 -1.558360 0.091727 6 6 0 0.123877 -1.566181 1.221569 7 1 0 1.275981 -0.312612 2.563253 8 1 0 0.571566 1.810124 1.480034 9 1 0 -0.873319 -2.469065 -0.476814 10 1 0 0.535478 -2.491655 1.612101 11 8 0 2.770801 0.524213 -0.385704 12 16 0 1.411186 0.353373 -0.793027 13 8 0 0.698801 -0.891093 -1.117069 14 6 0 -2.707633 -0.545201 -0.856334 15 1 0 -3.047268 -1.495710 -1.242953 16 1 0 -3.391956 0.265402 -1.064981 17 6 0 -1.721497 2.075482 0.135805 18 1 0 -2.640165 2.158791 -0.424727 19 1 0 -1.379607 3.022104 0.525755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5497065 0.9339626 0.8526564 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 347.1947879280 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.015051 0.006987 0.003931 Ang= -1.95 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) = 0.659801563245E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 0.000157678 0.002970146 -0.000216719 2 6 -0.001124190 -0.001904382 0.001415815 3 6 0.002160704 -0.001219625 0.000427408 4 6 0.000799194 -0.000168198 -0.001243965 5 6 0.000093859 0.000040535 0.002299234 6 6 -0.002150060 -0.001102671 0.000139136 7 1 0.000331337 -0.000037316 -0.000303062 8 1 0.000273385 -0.000312971 -0.000708363 9 1 -0.000098380 -0.000474445 0.000297186 10 1 -0.000044930 -0.000007562 0.000028000 11 8 -0.001347941 0.000121614 0.000161143 12 16 -0.000608381 -0.001985057 -0.000038597 13 8 0.001955767 0.003832593 -0.002244901 14 6 -0.000334771 -0.000277348 0.000089510 15 1 -0.000010173 0.000014055 -0.000023989 16 1 -0.000069275 -0.000009152 0.000015188 17 6 0.000021096 0.000496101 -0.000125684 18 1 -0.000012331 0.000036880 0.000070712 19 1 0.000007411 -0.000013197 -0.000038052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003832593 RMS 0.001083342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004087087 RMS 0.000908980 Search for a saddle point. Step number 11 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 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03616 0.00059 0.00968 0.01148 0.01393 Eigenvalues --- 0.01740 0.01886 0.02000 0.02092 0.02240 Eigenvalues --- 0.02702 0.03528 0.03658 0.04044 0.04437 Eigenvalues --- 0.04501 0.06465 0.07923 0.08535 0.08580 Eigenvalues --- 0.08760 0.10208 0.10515 0.10731 0.10825 Eigenvalues --- 0.10953 0.13023 0.13742 0.15026 0.15262 Eigenvalues --- 0.18008 0.18332 0.26027 0.26329 0.26855 Eigenvalues --- 0.26917 0.27277 0.27904 0.27946 0.28070 Eigenvalues --- 0.35865 0.37310 0.37895 0.39659 0.46678 Eigenvalues --- 0.49546 0.58256 0.62407 0.73454 0.75438 Eigenvalues --- 0.77148 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D3 D31 1 -0.77102 -0.20419 0.18357 0.16168 -0.15237 D10 D32 R15 A18 D25 1 -0.14781 -0.14512 0.14241 0.12480 -0.12071 RFO step: Lambda0=1.473789421D-04 Lambda=-6.62313838D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09066328 RMS(Int)= 0.00192826 Iteration 2 RMS(Cart)= 0.00321769 RMS(Int)= 0.00032757 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00032756 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62044 -0.00261 0.00000 0.00113 0.00139 2.62184 R2 2.67221 0.00069 0.00000 -0.00593 -0.00561 2.66660 R3 2.06342 -0.00001 0.00000 0.00034 0.00034 2.06376 R4 2.79418 -0.00115 0.00000 -0.00291 -0.00294 2.79124 R5 2.06310 -0.00043 0.00000 -0.00042 -0.00042 2.06268 R6 2.81089 0.00020 0.00000 0.00237 0.00205 2.81294 R7 2.53428 0.00047 0.00000 0.00127 0.00127 2.53555 R8 2.81296 -0.00120 0.00000 0.00066 0.00042 2.81338 R9 2.53239 0.00032 0.00000 -0.00139 -0.00139 2.53100 R10 2.62002 -0.00043 0.00000 0.00647 0.00651 2.62653 R11 2.06156 0.00021 0.00000 0.00200 0.00200 2.06357 R12 3.68693 0.00193 0.00000 -0.04392 -0.04392 3.64301 R13 2.05140 0.00000 0.00000 -0.00066 -0.00066 2.05075 R14 2.70148 -0.00123 0.00000 -0.00086 -0.00086 2.70063 R15 2.77808 -0.00248 0.00000 0.00372 0.00372 2.78181 R16 2.04256 0.00000 0.00000 -0.00019 -0.00019 2.04237 R17 2.04310 0.00003 0.00000 0.00017 0.00017 2.04327 R18 2.03976 -0.00002 0.00000 -0.00039 -0.00039 2.03937 R19 2.03972 -0.00003 0.00000 -0.00042 -0.00042 2.03930 A1 2.09434 -0.00049 0.00000 -0.00309 -0.00333 2.09101 A2 2.10112 0.00022 0.00000 -0.00083 -0.00074 2.10038 A3 2.08060 0.00020 0.00000 0.00298 0.00308 2.08368 A4 2.09851 0.00051 0.00000 0.00798 0.00757 2.10608 A5 2.09437 -0.00016 0.00000 -0.00646 -0.00620 2.08817 A6 2.03281 -0.00016 0.00000 -0.00222 -0.00204 2.03077 A7 2.01044 0.00065 0.00000 0.00050 -0.00080 2.00964 A8 2.11989 -0.00059 0.00000 0.00278 0.00315 2.12304 A9 2.15279 -0.00006 0.00000 -0.00290 -0.00252 2.15027 A10 2.01892 -0.00112 0.00000 -0.01162 -0.01303 2.00589 A11 2.16067 0.00083 0.00000 0.00681 0.00724 2.16791 A12 2.10358 0.00029 0.00000 0.00463 0.00507 2.10864 A13 2.09152 0.00049 0.00000 -0.00987 -0.01094 2.08058 A14 2.04240 0.00029 0.00000 0.00566 0.00555 2.04794 A15 1.60526 -0.00309 0.00000 -0.01998 -0.01961 1.58564 A16 2.12101 -0.00076 0.00000 -0.00972 -0.01031 2.11071 A17 1.66831 0.00196 0.00000 0.05241 0.05241 1.72071 A18 1.65896 0.00095 0.00000 0.02087 0.02089 1.67985 A19 2.06318 -0.00003 0.00000 -0.00448 -0.00494 2.05825 A20 2.09474 -0.00011 0.00000 0.00405 0.00424 2.09898 A21 2.11498 0.00006 0.00000 -0.00068 -0.00045 2.11453 A22 2.24572 0.00070 0.00000 -0.00152 -0.00152 2.24420 A23 2.08899 -0.00409 0.00000 -0.00686 -0.00686 2.08213 A24 2.15447 0.00000 0.00000 0.00052 0.00052 2.15499 A25 2.15575 0.00004 0.00000 -0.00075 -0.00075 2.15500 A26 1.97296 -0.00004 0.00000 0.00024 0.00024 1.97320 A27 2.15839 0.00007 0.00000 -0.00036 -0.00036 2.15803 A28 2.15384 -0.00003 0.00000 0.00045 0.00045 2.15429 A29 1.97089 -0.00004 0.00000 -0.00014 -0.00015 1.97075 D1 0.46244 -0.00001 0.00000 -0.00628 -0.00628 0.45617 D2 -3.04941 0.00056 0.00000 -0.00890 -0.00877 -3.05819 D3 -2.80818 -0.00063 0.00000 -0.01455 -0.01465 -2.82283 D4 -0.03685 -0.00006 0.00000 -0.01717 -0.01715 -0.05400 D5 -0.00561 -0.00027 0.00000 -0.00124 -0.00138 -0.00699 D6 2.98424 -0.00080 0.00000 -0.00945 -0.00962 2.97462 D7 -3.01969 0.00034 0.00000 0.00720 0.00719 -3.01250 D8 -0.02983 -0.00020 0.00000 -0.00100 -0.00105 -0.03089 D9 -0.40897 0.00014 0.00000 0.05925 0.05950 -0.34947 D10 2.72070 0.00009 0.00000 0.09357 0.09383 2.81452 D11 3.09029 -0.00040 0.00000 0.06275 0.06286 -3.13003 D12 -0.06323 -0.00045 0.00000 0.09707 0.09719 0.03396 D13 -0.05848 -0.00043 0.00000 -0.09955 -0.09948 -0.15796 D14 3.07706 -0.00042 0.00000 -0.13460 -0.13461 2.94244 D15 3.09528 -0.00038 0.00000 -0.13464 -0.13445 2.96084 D16 -0.05236 -0.00037 0.00000 -0.16969 -0.16958 -0.22194 D17 -3.13063 0.00007 0.00000 -0.02212 -0.02209 3.13047 D18 -0.00147 0.00005 0.00000 -0.02753 -0.02750 -0.02897 D19 -0.00195 0.00003 0.00000 0.01509 0.01507 0.01312 D20 3.12721 0.00001 0.00000 0.00968 0.00965 3.13686 D21 0.50314 0.00017 0.00000 0.09638 0.09630 0.59944 D22 -2.88765 0.00016 0.00000 0.03474 0.03451 -2.85314 D23 -1.20011 -0.00034 0.00000 0.04844 0.04835 -1.15177 D24 -2.63262 0.00016 0.00000 0.13019 0.13012 -2.50249 D25 0.25978 0.00015 0.00000 0.06854 0.06833 0.32811 D26 1.94732 -0.00036 0.00000 0.08224 0.08217 2.02949 D27 3.13000 -0.00002 0.00000 0.01013 0.01035 3.14035 D28 -0.01639 -0.00005 0.00000 0.01458 0.01480 -0.00159 D29 -0.01792 -0.00001 0.00000 -0.02659 -0.02681 -0.04473 D30 3.11887 -0.00004 0.00000 -0.02214 -0.02236 3.09651 D31 -0.48222 -0.00008 0.00000 -0.04430 -0.04413 -0.52635 D32 2.81296 0.00048 0.00000 -0.03642 -0.03623 2.77672 D33 2.92006 -0.00023 0.00000 0.01796 0.01765 2.93771 D34 -0.06795 0.00033 0.00000 0.02584 0.02554 -0.04241 D35 1.18474 -0.00245 0.00000 -0.03836 -0.03846 1.14628 D36 -1.80327 -0.00189 0.00000 -0.03048 -0.03056 -1.83384 D37 1.14993 -0.00028 0.00000 0.05880 0.05844 1.20837 D38 -0.94858 -0.00055 0.00000 0.06635 0.06737 -0.88121 D39 -3.08514 -0.00027 0.00000 0.06391 0.06325 -3.02189 D40 1.91175 -0.00111 0.00000 -0.10538 -0.10538 1.80637 Item Value Threshold Converged? Maximum Force 0.004087 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.279450 0.001800 NO RMS Displacement 0.090331 0.001200 NO Predicted change in Energy=-3.168964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498573 -0.562490 1.721962 2 6 0 0.199017 0.699080 1.228374 3 6 0 -1.003836 0.917750 0.399498 4 6 0 -1.567046 -0.306299 -0.233162 5 6 0 -0.718830 -1.523554 -0.109584 6 6 0 0.036975 -1.709531 1.041931 7 1 0 1.193339 -0.677679 2.556651 8 1 0 0.622021 1.582046 1.710937 9 1 0 -0.940870 -2.359328 -0.776386 10 1 0 0.391839 -2.694497 1.327570 11 8 0 2.756861 0.424749 -0.204904 12 16 0 1.416706 0.413031 -0.701093 13 8 0 0.639698 -0.724610 -1.219763 14 6 0 -2.762786 -0.361341 -0.834021 15 1 0 -3.159713 -1.256836 -1.290764 16 1 0 -3.430616 0.485444 -0.911871 17 6 0 -1.521413 2.142486 0.219374 18 1 0 -2.392061 2.340461 -0.386781 19 1 0 -1.118725 3.031695 0.679498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387416 0.000000 3 C 2.489428 1.477060 0.000000 4 C 2.855683 2.503168 1.488543 0.000000 5 C 2.400057 2.751849 2.510051 1.488775 0.000000 6 C 1.411105 2.421244 2.898036 2.483507 1.389898 7 H 1.092096 2.156029 3.467893 3.942170 3.388319 8 H 2.148114 1.091526 2.191934 3.483875 3.841474 9 H 3.397406 3.830439 3.482227 2.214072 1.091992 10 H 2.170804 3.400498 3.982154 3.460723 2.161043 11 O 3.128470 2.944845 3.840728 4.385363 3.985650 12 S 2.768720 2.299442 2.706486 3.104702 2.942917 13 O 2.949567 2.866089 2.832058 2.453178 1.927798 14 C 4.148490 3.761680 2.500309 1.339349 2.460346 15 H 4.789748 4.631709 3.497658 2.135095 2.724744 16 H 4.844974 4.219067 2.792103 2.135509 3.468936 17 C 3.695268 2.461986 1.341755 2.490666 3.767253 18 H 4.607569 3.466488 2.137641 2.776614 4.219852 19 H 4.076831 2.734739 2.135501 3.489434 4.640351 6 7 8 9 10 6 C 0.000000 7 H 2.167088 0.000000 8 H 3.409446 2.479514 0.000000 9 H 2.164416 4.300224 4.915672 0.000000 10 H 1.085208 2.494112 4.299857 2.512984 0.000000 11 O 3.675259 3.359484 3.093109 4.663785 4.203749 12 S 3.073607 3.442737 2.795712 3.640029 3.850008 13 O 2.539409 3.817069 3.729607 2.316696 3.229674 14 C 3.629804 5.219928 4.659451 2.704561 4.479704 15 H 3.983116 5.838415 5.600979 2.530481 4.640696 16 H 4.545267 5.896140 4.950306 3.782845 5.453282 17 C 4.235942 4.559174 2.670798 4.647030 5.318367 18 H 4.933951 5.534262 3.749708 4.934142 6.003324 19 H 4.893488 4.756973 2.489085 5.586981 5.957439 11 12 13 14 15 11 O 0.000000 12 S 1.429110 0.000000 13 O 2.614067 1.472069 0.000000 14 C 5.610724 4.252702 3.443494 0.000000 15 H 6.246012 4.907115 3.837164 1.080776 0.000000 16 H 6.228030 4.852443 4.257521 1.081251 1.803465 17 C 4.629715 3.531404 3.868042 2.986603 4.064472 18 H 5.496765 4.280244 4.390909 2.763548 3.787746 19 H 4.753788 3.897671 4.561696 4.062803 5.141893 16 17 18 19 16 H 0.000000 17 C 2.769578 0.000000 18 H 2.189841 1.079188 0.000000 19 H 3.789551 1.079150 1.798928 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 0.566804 -0.549208 1.696488 2 6 0 0.235068 0.705235 1.205319 3 6 0 -0.999315 0.904183 0.418919 4 6 0 -1.570733 -0.330773 -0.184509 5 6 0 -0.704573 -1.537403 -0.083216 6 6 0 0.094327 -1.706359 1.041519 7 1 0 1.292475 -0.650396 2.506325 8 1 0 0.664925 1.596450 1.666174 9 1 0 -0.940793 -2.380505 -0.735769 10 1 0 0.470636 -2.685121 1.320968 11 8 0 2.742627 0.449391 -0.317442 12 16 0 1.385694 0.418857 -0.764828 13 8 0 0.603736 -0.731285 -1.247222 14 6 0 -2.786623 -0.403759 -0.741409 15 1 0 -3.189346 -1.307017 -1.177316 16 1 0 -3.466589 0.434814 -0.800954 17 6 0 -1.537196 2.121624 0.249130 18 1 0 -2.431350 2.305276 -0.326551 19 1 0 -1.128522 3.018688 0.688251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5634245 0.9573910 0.8653111 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 348.3767455015 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998561 -0.049343 -0.010068 0.018427 Ang= -6.15 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) = 0.671149870084E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 0.000323394 -0.002277564 -0.000032646 2 6 -0.000885078 0.001994300 -0.000889342 3 6 -0.001131065 0.001005867 -0.000892059 4 6 -0.001133119 0.000174882 0.001580151 5 6 -0.000564930 -0.000591242 -0.001154559 6 6 0.001578062 0.000905748 0.000228996 7 1 -0.000088739 -0.000021179 0.000077009 8 1 0.000443396 0.000264701 -0.000269555 9 1 0.000423180 0.000535205 -0.000628258 10 1 -0.000202268 -0.000034803 0.000167540 11 8 0.001517166 0.000050732 -0.000719518 12 16 0.001084353 0.000908629 0.002126706 13 8 -0.001234547 -0.002748218 0.000113004 14 6 0.000431710 0.000344911 -0.000472166 15 1 -0.000000974 -0.000005252 0.000014234 16 1 -0.000002682 -0.000030465 0.000050002 17 6 -0.000621241 -0.000468387 0.000751071 18 1 0.000068648 -0.000005558 -0.000067445 19 1 -0.000005264 -0.000002308 0.000016836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748218 RMS 0.000883955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003870363 RMS 0.001035751 Search for a saddle point. Step number 12 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 2 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03838 -0.00699 0.00693 0.00927 0.01104 Eigenvalues --- 0.01725 0.01861 0.01990 0.02054 0.02238 Eigenvalues --- 0.02593 0.03229 0.03657 0.04395 0.04454 Eigenvalues --- 0.04521 0.06518 0.07857 0.08535 0.08583 Eigenvalues --- 0.08775 0.10183 0.10518 0.10729 0.10824 Eigenvalues --- 0.10957 0.13659 0.14216 0.15022 0.15410 Eigenvalues --- 0.17983 0.20905 0.26025 0.26337 0.26855 Eigenvalues --- 0.26917 0.27268 0.27938 0.27959 0.28071 Eigenvalues --- 0.35415 0.37315 0.37884 0.39603 0.46655 Eigenvalues --- 0.49545 0.58230 0.62526 0.73698 0.75436 Eigenvalues --- 0.77181 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D3 R15 1 -0.78709 -0.17510 0.17386 0.15382 0.14203 D12 D25 A18 D31 D32 1 0.13950 -0.13530 0.13321 -0.13015 -0.12955 RFO step: Lambda0=1.485672212D-05 Lambda=-7.08149165D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11949710 RMS(Int)= 0.01183636 Iteration 2 RMS(Cart)= 0.01878357 RMS(Int)= 0.00104348 Iteration 3 RMS(Cart)= 0.00025475 RMS(Int)= 0.00103364 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00103364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62184 0.00269 0.00000 0.01548 0.01583 2.63767 R2 2.66660 -0.00016 0.00000 -0.00112 -0.00137 2.66524 R3 2.06376 0.00000 0.00000 0.00006 0.00006 2.06382 R4 2.79124 0.00010 0.00000 -0.00156 -0.00063 2.79061 R5 2.06268 0.00027 0.00000 0.00149 0.00149 2.06418 R6 2.81294 -0.00068 0.00000 -0.00351 -0.00320 2.80974 R7 2.53555 -0.00031 0.00000 -0.00280 -0.00280 2.53275 R8 2.81338 0.00153 0.00000 0.00734 0.00657 2.81994 R9 2.53100 -0.00021 0.00000 -0.00177 -0.00177 2.52923 R10 2.62653 0.00026 0.00000 0.00304 0.00245 2.62897 R11 2.06357 -0.00011 0.00000 -0.00459 -0.00459 2.05897 R12 3.64301 -0.00065 0.00000 -0.02376 -0.02376 3.61926 R13 2.05075 0.00001 0.00000 -0.00114 -0.00114 2.04961 R14 2.70063 0.00117 0.00000 0.00885 0.00885 2.70948 R15 2.78181 0.00261 0.00000 0.01160 0.01160 2.79341 R16 2.04237 0.00000 0.00000 0.00017 0.00017 2.04254 R17 2.04327 -0.00003 0.00000 0.00100 0.00100 2.04427 R18 2.03937 -0.00002 0.00000 0.00027 0.00027 2.03964 R19 2.03930 0.00000 0.00000 0.00002 0.00002 2.03932 A1 2.09101 0.00069 0.00000 0.00718 0.00618 2.09718 A2 2.10038 -0.00021 0.00000 -0.00683 -0.00626 2.09412 A3 2.08368 -0.00039 0.00000 -0.00117 -0.00066 2.08302 A4 2.10608 -0.00027 0.00000 -0.00936 -0.00983 2.09625 A5 2.08817 0.00011 0.00000 -0.00141 -0.00134 2.08683 A6 2.03077 0.00013 0.00000 0.00644 0.00671 2.03748 A7 2.00964 -0.00080 0.00000 -0.01981 -0.02048 1.98915 A8 2.12304 0.00062 0.00000 0.01579 0.01604 2.13909 A9 2.15027 0.00018 0.00000 0.00441 0.00466 2.15494 A10 2.00589 0.00143 0.00000 0.00844 0.00365 2.00954 A11 2.16791 -0.00088 0.00000 -0.00547 -0.00593 2.16198 A12 2.10864 -0.00054 0.00000 -0.00714 -0.00778 2.10087 A13 2.08058 -0.00048 0.00000 -0.04617 -0.04728 2.03330 A14 2.04794 -0.00087 0.00000 -0.00364 -0.00116 2.04678 A15 1.58564 0.00387 0.00000 0.13313 0.13269 1.71834 A16 2.11071 0.00134 0.00000 0.05132 0.05030 2.16100 A17 1.72071 -0.00293 0.00000 -0.05469 -0.05166 1.66905 A18 1.67985 -0.00085 0.00000 -0.08127 -0.08034 1.59951 A19 2.05825 -0.00060 0.00000 -0.01452 -0.01652 2.04173 A20 2.09898 0.00045 0.00000 0.00905 0.01017 2.10916 A21 2.11453 0.00019 0.00000 0.00230 0.00302 2.11755 A22 2.24420 -0.00050 0.00000 -0.02459 -0.02459 2.21961 A23 2.08213 0.00252 0.00000 0.02595 0.02595 2.10809 A24 2.15499 0.00000 0.00000 0.00203 0.00200 2.15699 A25 2.15500 0.00000 0.00000 -0.00270 -0.00272 2.15228 A26 1.97320 0.00001 0.00000 0.00067 0.00065 1.97385 A27 2.15803 -0.00002 0.00000 -0.00185 -0.00185 2.15618 A28 2.15429 0.00000 0.00000 0.00034 0.00034 2.15463 A29 1.97075 0.00001 0.00000 0.00157 0.00156 1.97231 D1 0.45617 -0.00015 0.00000 0.02267 0.02206 0.47823 D2 -3.05819 -0.00022 0.00000 0.01070 0.01006 -3.04812 D3 -2.82283 0.00053 0.00000 0.01572 0.01592 -2.80690 D4 -0.05400 0.00046 0.00000 0.00375 0.00393 -0.05007 D5 -0.00699 0.00094 0.00000 0.02930 0.03008 0.02309 D6 2.97462 0.00119 0.00000 0.00748 0.00874 2.98336 D7 -3.01250 0.00025 0.00000 0.03664 0.03663 -2.97587 D8 -0.03089 0.00051 0.00000 0.01482 0.01528 -0.01560 D9 -0.34947 -0.00048 0.00000 0.02205 0.02152 -0.32795 D10 2.81452 -0.00034 0.00000 0.00334 0.00321 2.81773 D11 -3.13003 -0.00041 0.00000 0.03512 0.03472 -3.09532 D12 0.03396 -0.00027 0.00000 0.01641 0.01640 0.05037 D13 -0.15796 0.00081 0.00000 -0.10308 -0.10250 -0.26046 D14 2.94244 0.00098 0.00000 -0.21926 -0.21870 2.72375 D15 2.96084 0.00068 0.00000 -0.08388 -0.08384 2.87700 D16 -0.22194 0.00084 0.00000 -0.20007 -0.20003 -0.42198 D17 3.13047 -0.00016 0.00000 -0.00436 -0.00446 3.12601 D18 -0.02897 -0.00010 0.00000 0.00026 0.00017 -0.02881 D19 0.01312 0.00000 0.00000 -0.02432 -0.02422 -0.01110 D20 3.13686 0.00007 0.00000 -0.01969 -0.01959 3.11727 D21 0.59944 -0.00006 0.00000 0.15332 0.15287 0.75231 D22 -2.85314 0.00016 0.00000 0.16805 0.16839 -2.68476 D23 -1.15177 0.00116 0.00000 0.14569 0.14729 -1.00447 D24 -2.50249 -0.00021 0.00000 0.26516 0.26462 -2.23787 D25 0.32811 0.00002 0.00000 0.27989 0.28014 0.60825 D26 2.02949 0.00101 0.00000 0.25753 0.25904 2.28853 D27 3.14035 -0.00009 0.00000 0.05545 0.05514 -3.08769 D28 -0.00159 -0.00015 0.00000 0.06935 0.06905 0.06746 D29 -0.04473 0.00012 0.00000 -0.06689 -0.06658 -0.11131 D30 3.09651 0.00006 0.00000 -0.05298 -0.05267 3.04384 D31 -0.52635 -0.00026 0.00000 -0.10878 -0.10721 -0.63356 D32 2.77672 -0.00055 0.00000 -0.08739 -0.08643 2.69029 D33 2.93771 -0.00008 0.00000 -0.11319 -0.11287 2.82483 D34 -0.04241 -0.00036 0.00000 -0.09180 -0.09209 -0.13450 D35 1.14628 0.00245 0.00000 0.00503 0.00684 1.15312 D36 -1.83384 0.00217 0.00000 0.02642 0.02762 -1.80622 D37 1.20837 0.00189 0.00000 -0.12575 -0.12585 1.08251 D38 -0.88121 0.00197 0.00000 -0.09745 -0.09402 -0.97523 D39 -3.02189 0.00146 0.00000 -0.11796 -0.12129 3.14001 D40 1.80637 0.00251 0.00000 0.20688 0.20688 2.01325 Item Value Threshold Converged? Maximum Force 0.003870 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.492283 0.001800 NO RMS Displacement 0.134196 0.001200 NO Predicted change in Energy=-2.847885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430088 -0.576876 1.688503 2 6 0 0.171989 0.703130 1.195339 3 6 0 -1.007971 0.943622 0.340599 4 6 0 -1.572205 -0.288670 -0.270809 5 6 0 -0.683397 -1.486226 -0.218932 6 6 0 -0.015773 -1.712260 0.980485 7 1 0 1.090482 -0.707561 2.548471 8 1 0 0.596198 1.572129 1.703317 9 1 0 -0.823956 -2.245936 -0.987194 10 1 0 0.300395 -2.708296 1.270861 11 8 0 2.917353 0.438303 -0.134061 12 16 0 1.559044 0.406765 -0.592063 13 8 0 0.828079 -0.755180 -1.140404 14 6 0 -2.841847 -0.405401 -0.677906 15 1 0 -3.260091 -1.318457 -1.077496 16 1 0 -3.551732 0.410445 -0.651366 17 6 0 -1.513745 2.168003 0.137084 18 1 0 -2.366432 2.363485 -0.495109 19 1 0 -1.117344 3.059559 0.598149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395795 0.000000 3 C 2.489332 1.476727 0.000000 4 C 2.816229 2.485050 1.486851 0.000000 5 C 2.388530 2.743197 2.514475 1.492250 0.000000 6 C 1.410382 2.432185 2.906478 2.452514 1.391192 7 H 1.092128 2.159779 3.464767 3.900476 3.378089 8 H 2.155466 1.092316 2.196674 3.472998 3.832224 9 H 3.393780 3.801624 3.459794 2.214492 1.089561 10 H 2.175821 3.414678 3.989200 3.426071 2.163513 11 O 3.246354 3.061775 3.986078 4.550091 4.083677 12 S 2.728200 2.281789 2.783458 3.223594 2.958239 13 O 2.862325 2.830692 2.906954 2.595225 1.915227 14 C 4.041640 3.717674 2.494057 1.338411 2.457183 15 H 4.670987 4.586041 3.492856 2.135454 2.721145 16 H 4.722784 4.166783 2.781905 2.133568 3.465791 17 C 3.704018 2.471326 1.340274 2.490992 3.764255 18 H 4.608081 3.472459 2.135377 2.777595 4.210600 19 H 4.099644 2.751685 2.134358 3.488930 4.638976 6 7 8 9 10 6 C 0.000000 7 H 2.166056 0.000000 8 H 3.418216 2.481046 0.000000 9 H 2.193110 4.304950 4.881937 0.000000 10 H 1.084606 2.501893 4.312373 2.564519 0.000000 11 O 3.803993 3.441866 3.170060 4.682987 4.327050 12 S 3.072983 3.365149 2.748439 3.587706 3.841652 13 O 2.475128 3.698502 3.681968 2.230481 3.147588 14 C 3.527724 5.095491 4.626122 2.748656 4.355996 15 H 3.862119 5.696343 5.564115 2.608280 4.485922 16 H 4.435292 5.747960 4.909111 3.822290 5.316050 17 C 4.244017 4.567893 2.694440 4.606806 5.324927 18 H 4.930991 5.535789 3.773129 4.885503 5.996130 19 H 4.912219 4.782201 2.523900 5.545058 5.977515 11 12 13 14 15 11 O 0.000000 12 S 1.433794 0.000000 13 O 2.608102 1.478210 0.000000 14 C 5.846024 4.476028 3.715455 0.000000 15 H 6.491309 5.141604 4.127272 1.080866 0.000000 16 H 6.489796 5.111122 4.558573 1.081779 1.804367 17 C 4.764453 3.616026 3.957413 3.008401 4.084156 18 H 5.635164 4.387199 4.510807 2.815344 3.833340 19 H 4.866816 3.951832 4.621631 4.075314 5.154239 16 17 18 19 16 H 0.000000 17 C 2.804293 0.000000 18 H 2.289916 1.079332 0.000000 19 H 3.808588 1.079160 1.799988 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 0.418549 -0.549278 1.666642 2 6 0 0.153061 0.720941 1.152537 3 6 0 -1.041780 0.945947 0.314415 4 6 0 -1.618262 -0.297549 -0.261875 5 6 0 -0.729995 -1.495126 -0.201858 6 6 0 -0.041206 -1.697999 0.989707 7 1 0 1.094124 -0.663630 2.517092 8 1 0 0.587282 1.599345 1.635251 9 1 0 -0.885161 -2.269909 -0.952043 10 1 0 0.279017 -2.688465 1.294345 11 8 0 2.873832 0.425424 -0.220250 12 16 0 1.507488 0.386688 -0.653111 13 8 0 0.765511 -0.784963 -1.164784 14 6 0 -2.895134 -0.420568 -0.643726 15 1 0 -3.321494 -1.340851 -1.017312 16 1 0 -3.603522 0.396689 -0.620884 17 6 0 -1.549765 2.166734 0.095411 18 1 0 -2.413443 2.350729 -0.525205 19 1 0 -1.144165 3.066790 0.531274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6330788 0.9213567 0.8124163 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 346.8902639137 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 0.006472 0.021918 0.007440 Ang= 2.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.921312293798E-02 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0003 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 -0.001692574 -0.000519920 0.001338869 2 6 0.004995070 -0.001421876 0.001121627 3 6 0.002651216 -0.000674666 -0.001891184 4 6 -0.000766348 -0.000999020 0.002265726 5 6 0.002046530 0.003608197 -0.005602567 6 6 0.004430250 0.000436179 0.003513034 7 1 -0.000613927 -0.000113155 0.000228230 8 1 -0.000767465 -0.000103244 -0.000000570 9 1 -0.001339735 -0.002613649 0.002147257 10 1 0.000568447 0.000247349 0.000178479 11 8 -0.004771285 0.000189882 0.002227067 12 16 0.001507627 0.000423938 -0.001332035 13 8 -0.007185097 0.000680712 -0.000895102 14 6 0.001046208 0.001150863 -0.003786494 15 1 0.000019014 0.000065799 -0.000091120 16 1 -0.000057621 -0.000236440 0.000358563 17 6 -0.000163054 -0.000155417 0.000280472 18 1 0.000033192 0.000015164 -0.000010174 19 1 0.000059551 0.000019305 -0.000050079 ------------------------------------------------------------------- Cartesian Forces: Max 0.007185097 RMS 0.002087389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014133441 RMS 0.002991633 Search for a saddle point. Step number 13 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 3 6 7 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04731 -0.00069 0.00705 0.00961 0.01111 Eigenvalues --- 0.01727 0.01868 0.01997 0.02055 0.02254 Eigenvalues --- 0.02620 0.03255 0.03898 0.04412 0.04454 Eigenvalues --- 0.04555 0.06559 0.07839 0.08534 0.08581 Eigenvalues --- 0.08778 0.10170 0.10508 0.10721 0.10821 Eigenvalues --- 0.10948 0.13483 0.14207 0.14905 0.15377 Eigenvalues --- 0.17934 0.21511 0.26013 0.26341 0.26855 Eigenvalues --- 0.26916 0.27249 0.27938 0.27960 0.28071 Eigenvalues --- 0.35569 0.37246 0.37812 0.39404 0.46612 Eigenvalues --- 0.49544 0.58185 0.62732 0.73799 0.75421 Eigenvalues --- 0.77194 Eigenvectors required to have negative eigenvalues: R12 D9 D10 D1 D3 1 -0.75642 -0.22530 -0.19081 0.18968 0.16917 D32 D31 R15 D24 R2 1 -0.15898 -0.15692 0.14893 0.12328 -0.12231 RFO step: Lambda0=7.283355982D-04 Lambda=-4.61165960D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15422298 RMS(Int)= 0.01945617 Iteration 2 RMS(Cart)= 0.03615311 RMS(Int)= 0.00164211 Iteration 3 RMS(Cart)= 0.00066114 RMS(Int)= 0.00159667 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00159667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63767 -0.00202 0.00000 -0.02026 -0.01939 2.61828 R2 2.66524 -0.00206 0.00000 0.01235 0.01306 2.67829 R3 2.06382 -0.00018 0.00000 -0.00163 -0.00163 2.06219 R4 2.79061 0.00235 0.00000 0.00225 0.00318 2.79378 R5 2.06418 -0.00038 0.00000 -0.00114 -0.00114 2.06304 R6 2.80974 0.00174 0.00000 0.00387 0.00320 2.81294 R7 2.53275 -0.00012 0.00000 0.00200 0.00200 2.53475 R8 2.81994 -0.00243 0.00000 -0.01018 -0.01175 2.80819 R9 2.52923 0.00003 0.00000 0.00364 0.00364 2.53287 R10 2.62897 0.00627 0.00000 -0.00834 -0.00851 2.62046 R11 2.05897 0.00048 0.00000 0.00283 0.00283 2.06180 R12 3.61926 -0.00775 0.00000 0.12304 0.12304 3.74230 R13 2.04961 -0.00001 0.00000 0.00129 0.00129 2.05090 R14 2.70948 -0.00380 0.00000 -0.01352 -0.01352 2.69596 R15 2.79341 -0.00080 0.00000 -0.02384 -0.02384 2.76957 R16 2.04254 -0.00003 0.00000 0.00003 0.00003 2.04257 R17 2.04427 -0.00013 0.00000 -0.00158 -0.00158 2.04269 R18 2.03964 -0.00002 0.00000 -0.00014 -0.00014 2.03950 R19 2.03932 0.00002 0.00000 0.00069 0.00069 2.04001 A1 2.09718 -0.00165 0.00000 -0.00553 -0.00653 2.09066 A2 2.09412 0.00062 0.00000 0.00937 0.00998 2.10409 A3 2.08302 0.00078 0.00000 -0.00317 -0.00264 2.08039 A4 2.09625 0.00025 0.00000 -0.00144 -0.00316 2.09308 A5 2.08683 0.00033 0.00000 0.01439 0.01488 2.10172 A6 2.03748 -0.00055 0.00000 -0.00003 0.00058 2.03805 A7 1.98915 0.00265 0.00000 0.02500 0.02004 2.00920 A8 2.13909 -0.00139 0.00000 -0.02375 -0.02242 2.11666 A9 2.15494 -0.00126 0.00000 -0.00097 0.00022 2.15516 A10 2.00954 -0.00358 0.00000 0.01539 0.00801 2.01754 A11 2.16198 0.00156 0.00000 -0.00256 0.00042 2.16240 A12 2.10087 0.00217 0.00000 -0.00414 -0.00147 2.09940 A13 2.03330 0.00124 0.00000 0.05282 0.04779 2.08109 A14 2.04678 0.00214 0.00000 0.00550 0.00485 2.05163 A15 1.71834 -0.01016 0.00000 -0.11964 -0.11985 1.59849 A16 2.16100 -0.00303 0.00000 -0.02813 -0.02798 2.13302 A17 1.66905 0.00478 0.00000 0.02976 0.03306 1.70211 A18 1.59951 0.00350 0.00000 -0.01571 -0.01607 1.58343 A19 2.04173 0.00164 0.00000 0.02221 0.01991 2.06163 A20 2.10916 -0.00188 0.00000 -0.01783 -0.01686 2.09230 A21 2.11755 0.00024 0.00000 0.00290 0.00343 2.12098 A22 2.21961 0.00311 0.00000 0.04567 0.04567 2.26529 A23 2.10809 -0.01413 0.00000 -0.05209 -0.05209 2.05600 A24 2.15699 0.00000 0.00000 -0.00318 -0.00319 2.15380 A25 2.15228 0.00005 0.00000 0.00514 0.00513 2.15741 A26 1.97385 -0.00005 0.00000 -0.00186 -0.00187 1.97197 A27 2.15618 0.00003 0.00000 0.00399 0.00396 2.16014 A28 2.15463 -0.00002 0.00000 -0.00162 -0.00166 2.15298 A29 1.97231 0.00000 0.00000 -0.00220 -0.00224 1.97007 D1 0.47823 0.00088 0.00000 -0.00031 -0.00162 0.47661 D2 -3.04812 0.00083 0.00000 0.03775 0.03692 -3.01120 D3 -2.80690 -0.00108 0.00000 0.00485 0.00484 -2.80206 D4 -0.05007 -0.00113 0.00000 0.04291 0.04338 -0.00669 D5 0.02309 -0.00361 0.00000 -0.01303 -0.01190 0.01119 D6 2.98336 -0.00357 0.00000 0.03174 0.03368 3.01704 D7 -2.97587 -0.00165 0.00000 -0.01919 -0.01932 -2.99519 D8 -0.01560 -0.00161 0.00000 0.02559 0.02626 0.01066 D9 -0.32795 0.00084 0.00000 -0.10227 -0.10259 -0.43054 D10 2.81773 0.00012 0.00000 -0.17553 -0.17508 2.64265 D11 -3.09532 0.00071 0.00000 -0.14240 -0.14288 3.04499 D12 0.05037 -0.00001 0.00000 -0.21566 -0.21538 -0.16501 D13 -0.26046 -0.00153 0.00000 0.19961 0.20024 -0.06022 D14 2.72375 -0.00031 0.00000 0.26220 0.26343 2.98718 D15 2.87700 -0.00080 0.00000 0.27357 0.27447 -3.13171 D16 -0.42198 0.00042 0.00000 0.33616 0.33767 -0.08431 D17 3.12601 0.00037 0.00000 0.03899 0.03822 -3.11896 D18 -0.02881 0.00047 0.00000 0.05559 0.05482 0.02601 D19 -0.01110 -0.00043 0.00000 -0.04131 -0.04053 -0.05163 D20 3.11727 -0.00033 0.00000 -0.02471 -0.02394 3.09333 D21 0.75231 -0.00121 0.00000 -0.21776 -0.21800 0.53431 D22 -2.68476 -0.00055 0.00000 -0.11987 -0.11762 -2.80238 D23 -1.00447 -0.00154 0.00000 -0.20071 -0.19840 -1.20287 D24 -2.23787 -0.00235 0.00000 -0.27804 -0.27888 -2.51676 D25 0.60825 -0.00169 0.00000 -0.18015 -0.17851 0.42974 D26 2.28853 -0.00268 0.00000 -0.26099 -0.25928 2.02925 D27 -3.08769 -0.00049 0.00000 -0.03158 -0.03131 -3.11900 D28 0.06746 -0.00075 0.00000 -0.04017 -0.03990 0.02756 D29 -0.11131 0.00030 0.00000 0.03579 0.03552 -0.07579 D30 3.04384 0.00005 0.00000 0.02719 0.02692 3.07076 D31 -0.63356 0.00178 0.00000 0.10929 0.11172 -0.52183 D32 2.69029 0.00197 0.00000 0.06657 0.06756 2.75785 D33 2.82483 0.00004 0.00000 -0.00325 -0.00050 2.82433 D34 -0.13450 0.00023 0.00000 -0.04598 -0.04466 -0.17916 D35 1.15312 -0.00697 0.00000 0.00020 0.00198 1.15510 D36 -1.80622 -0.00677 0.00000 -0.04253 -0.04218 -1.84840 D37 1.08251 -0.00334 0.00000 0.02493 0.02131 1.10383 D38 -0.97523 -0.00374 0.00000 -0.01321 -0.01133 -0.98656 D39 3.14001 -0.00165 0.00000 0.01435 0.01609 -3.12709 D40 2.01325 -0.00747 0.00000 -0.03768 -0.03768 1.97558 Item Value Threshold Converged? Maximum Force 0.014133 0.000450 NO RMS Force 0.002992 0.000300 NO Maximum Displacement 0.682136 0.001800 NO RMS Displacement 0.183591 0.001200 NO Predicted change in Energy=-2.744021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488771 -0.540810 1.728800 2 6 0 0.229835 0.708956 1.189601 3 6 0 -0.987361 0.924532 0.378645 4 6 0 -1.539613 -0.296660 -0.269020 5 6 0 -0.748315 -1.539557 -0.075786 6 6 0 -0.015151 -1.701326 1.090064 7 1 0 1.180697 -0.651567 2.565360 8 1 0 0.711062 1.598664 1.600300 9 1 0 -0.919608 -2.360475 -0.773750 10 1 0 0.281383 -2.684162 1.442135 11 8 0 2.781079 0.502353 -0.324029 12 16 0 1.429484 0.350738 -0.754727 13 8 0 0.719235 -0.847295 -1.211046 14 6 0 -2.722365 -0.339275 -0.898132 15 1 0 -3.124945 -1.235688 -1.348332 16 1 0 -3.370583 0.518170 -1.012337 17 6 0 -1.577952 2.127180 0.315287 18 1 0 -2.477751 2.324727 -0.246971 19 1 0 -1.198766 3.002074 0.821404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385532 0.000000 3 C 2.479740 1.478407 0.000000 4 C 2.857487 2.503954 1.488544 0.000000 5 C 2.405079 2.759310 2.517019 1.486030 0.000000 6 C 1.417291 2.424744 2.889020 2.478746 1.386689 7 H 1.091266 2.155893 3.459232 3.944585 3.388992 8 H 2.154826 1.091712 2.198075 3.485994 3.845449 9 H 3.399627 3.820651 3.481936 2.213254 1.091056 10 H 2.172359 3.402893 3.970314 3.456045 2.162056 11 O 3.249149 2.973652 3.856569 4.394295 4.085051 12 S 2.801375 2.312550 2.730367 3.077430 2.962597 13 O 2.964749 2.902504 2.928985 2.508586 1.980339 14 C 4.153647 3.764692 2.497521 1.340336 2.452306 15 H 4.796929 4.634359 3.495463 2.135407 2.712946 16 H 4.850761 4.224682 2.789213 2.137503 3.462320 17 C 3.658898 2.458430 1.341333 2.493568 3.779708 18 H 4.573316 3.464892 2.138505 2.784288 4.237091 19 H 4.027801 2.726694 2.134692 3.490967 4.651265 6 7 8 9 10 6 C 0.000000 7 H 2.169917 0.000000 8 H 3.417259 2.493078 0.000000 9 H 2.174012 4.298989 4.895915 0.000000 10 H 1.085290 2.490349 4.307231 2.541122 0.000000 11 O 3.830765 3.498760 3.031487 4.700332 4.418336 12 S 3.114673 3.476994 2.760362 3.587377 3.918540 13 O 2.561991 3.809527 3.726453 2.273048 3.256558 14 C 3.624517 5.227542 4.667569 2.711210 4.471896 15 H 3.979122 5.847797 5.607399 2.541417 4.635499 16 H 4.539293 5.906128 4.965196 3.788245 5.442079 17 C 4.207146 4.516017 2.677718 4.664597 5.279765 18 H 4.905218 5.491063 3.756076 4.965524 5.962790 19 H 4.857478 4.695990 2.494731 5.601730 5.908420 11 12 13 14 15 11 O 0.000000 12 S 1.426639 0.000000 13 O 2.619074 1.465593 0.000000 14 C 5.596949 4.211239 3.492937 0.000000 15 H 6.241081 4.859211 3.866188 1.080882 0.000000 16 H 6.190070 4.809889 4.316316 1.080944 1.802567 17 C 4.695736 3.653128 4.056384 2.977493 4.058286 18 H 5.566173 4.406918 4.605635 2.753317 3.782646 19 H 4.837333 4.052341 4.756808 4.054969 5.135810 16 17 18 19 16 H 0.000000 17 C 2.750459 0.000000 18 H 2.155594 1.079257 0.000000 19 H 3.774808 1.079526 1.798896 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 0.490125 -0.422816 1.762901 2 6 0 0.207161 0.788146 1.151999 3 6 0 -1.013655 0.932412 0.330730 4 6 0 -1.541783 -0.334941 -0.244302 5 6 0 -0.726545 -1.548853 0.020443 6 6 0 0.009136 -1.628146 1.193214 7 1 0 1.183722 -0.471179 2.603999 8 1 0 0.670823 1.709455 1.509828 9 1 0 -0.881548 -2.412213 -0.628392 10 1 0 0.324578 -2.582853 1.601730 11 8 0 2.762578 0.543345 -0.348844 12 16 0 1.414367 0.340653 -0.769014 13 8 0 0.727742 -0.895508 -1.154262 14 6 0 -2.723218 -0.437116 -0.869020 15 1 0 -3.108099 -1.365889 -1.265948 16 1 0 -3.387939 0.399457 -1.032518 17 6 0 -1.627495 2.117618 0.197841 18 1 0 -2.530729 2.264547 -0.374328 19 1 0 -1.265608 3.027716 0.651863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5305810 0.9411618 0.8570401 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 347.1193171131 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999603 0.025050 -0.007398 -0.010540 Ang= 3.23 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) = 0.737321806326E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-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 -0.000260774 0.002079594 -0.001817495 2 6 -0.000788661 -0.000968220 0.000619782 3 6 -0.001938655 -0.000635374 0.003062249 4 6 -0.002648213 -0.000157141 0.002358352 5 6 0.004080508 -0.000715931 0.001245107 6 6 -0.002405815 0.000073265 -0.002206225 7 1 0.000292876 -0.000094063 -0.000185810 8 1 -0.000709354 -0.000188192 0.000903416 9 1 -0.002607170 -0.001465064 0.002409345 10 1 0.000967665 0.000007054 -0.001148202 11 8 0.000761573 -0.000409998 0.000467610 12 16 0.001689639 -0.001732961 -0.002500440 13 8 0.001233107 0.003478746 0.000329822 14 6 0.001179420 0.000465649 -0.001622881 15 1 -0.000031962 -0.000040124 0.000093968 16 1 0.000132770 0.000131831 -0.000118739 17 6 0.001193876 0.000368891 -0.002077436 18 1 -0.000132915 -0.000162646 0.000159066 19 1 -0.000007914 -0.000035317 0.000028513 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080508 RMS 0.001455172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008726800 RMS 0.001453808 Search for a saddle point. Step number 14 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 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05126 0.00227 0.00898 0.01020 0.01145 Eigenvalues --- 0.01727 0.01876 0.02000 0.02069 0.02259 Eigenvalues --- 0.02620 0.03279 0.03937 0.04427 0.04466 Eigenvalues --- 0.04724 0.06608 0.07968 0.08535 0.08582 Eigenvalues --- 0.08791 0.10183 0.10528 0.10734 0.10829 Eigenvalues --- 0.10968 0.13680 0.14419 0.14998 0.15430 Eigenvalues --- 0.17986 0.21771 0.26033 0.26347 0.26856 Eigenvalues --- 0.26917 0.27276 0.27940 0.27970 0.28073 Eigenvalues --- 0.35793 0.37329 0.37875 0.39644 0.46660 Eigenvalues --- 0.49578 0.58317 0.63037 0.74001 0.75455 Eigenvalues --- 0.77215 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D3 R15 1 -0.77567 -0.19012 0.17520 0.15693 0.15274 D31 D32 D12 D10 R2 1 -0.14974 -0.14004 0.13694 -0.12458 -0.12338 RFO step: Lambda0=3.505808252D-04 Lambda=-1.96319242D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04457154 RMS(Int)= 0.00139423 Iteration 2 RMS(Cart)= 0.00216631 RMS(Int)= 0.00026297 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00026296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61828 -0.00171 0.00000 0.00380 0.00366 2.62193 R2 2.67829 0.00050 0.00000 -0.00824 -0.00837 2.66993 R3 2.06219 0.00005 0.00000 0.00111 0.00111 2.06331 R4 2.79378 -0.00077 0.00000 -0.00105 -0.00111 2.79267 R5 2.06304 -0.00013 0.00000 0.00000 0.00000 2.06303 R6 2.81294 -0.00075 0.00000 -0.00121 -0.00109 2.81185 R7 2.53475 -0.00022 0.00000 0.00013 0.00013 2.53488 R8 2.80819 0.00117 0.00000 0.00419 0.00436 2.81255 R9 2.53287 -0.00037 0.00000 -0.00071 -0.00071 2.53216 R10 2.62046 -0.00396 0.00000 0.00295 0.00298 2.62344 R11 2.06180 -0.00003 0.00000 0.00095 0.00095 2.06275 R12 3.74230 0.00417 0.00000 -0.06035 -0.06035 3.68195 R13 2.05090 -0.00011 0.00000 0.00022 0.00022 2.05112 R14 2.69596 0.00082 0.00000 0.00477 0.00477 2.70073 R15 2.76957 -0.00120 0.00000 0.00963 0.00963 2.77920 R16 2.04257 0.00001 0.00000 -0.00008 -0.00008 2.04249 R17 2.04269 0.00004 0.00000 0.00037 0.00037 2.04306 R18 2.03950 0.00000 0.00000 0.00005 0.00005 2.03955 R19 2.04001 -0.00002 0.00000 -0.00040 -0.00040 2.03961 A1 2.09066 0.00065 0.00000 0.00012 0.00012 2.09077 A2 2.10409 -0.00019 0.00000 -0.00220 -0.00221 2.10189 A3 2.08039 -0.00038 0.00000 0.00222 0.00221 2.08260 A4 2.09308 0.00024 0.00000 0.00451 0.00450 2.09758 A5 2.10172 -0.00016 0.00000 -0.00811 -0.00825 2.09347 A6 2.03805 0.00001 0.00000 -0.00443 -0.00460 2.03345 A7 2.00920 -0.00073 0.00000 0.00111 0.00107 2.01027 A8 2.11666 0.00088 0.00000 0.00369 0.00298 2.11964 A9 2.15516 -0.00010 0.00000 -0.00124 -0.00195 2.15321 A10 2.01754 0.00047 0.00000 -0.00430 -0.00427 2.01327 A11 2.16240 -0.00054 0.00000 0.00326 0.00226 2.16466 A12 2.09940 0.00011 0.00000 0.00655 0.00555 2.10495 A13 2.08109 0.00000 0.00000 0.00648 0.00626 2.08735 A14 2.05163 -0.00043 0.00000 -0.00509 -0.00609 2.04554 A15 1.59849 0.00329 0.00000 -0.01006 -0.00999 1.58850 A16 2.13302 0.00014 0.00000 -0.01427 -0.01539 2.11763 A17 1.70211 -0.00139 0.00000 -0.00223 -0.00215 1.69997 A18 1.58343 -0.00035 0.00000 0.07606 0.07627 1.65971 A19 2.06163 -0.00023 0.00000 -0.00121 -0.00108 2.06055 A20 2.09230 0.00072 0.00000 0.00466 0.00450 2.09679 A21 2.12098 -0.00047 0.00000 -0.00568 -0.00581 2.11517 A22 2.26529 -0.00121 0.00000 -0.01781 -0.01781 2.24748 A23 2.05600 0.00873 0.00000 0.02203 0.02203 2.07803 A24 2.15380 0.00004 0.00000 0.00063 0.00062 2.15442 A25 2.15741 -0.00013 0.00000 -0.00139 -0.00139 2.15601 A26 1.97197 0.00009 0.00000 0.00079 0.00078 1.97275 A27 2.16014 -0.00014 0.00000 -0.00132 -0.00135 2.15879 A28 2.15298 0.00004 0.00000 0.00078 0.00076 2.15373 A29 1.97007 0.00009 0.00000 0.00057 0.00054 1.97061 D1 0.47661 -0.00087 0.00000 -0.00525 -0.00517 0.47144 D2 -3.01120 -0.00057 0.00000 -0.03282 -0.03273 -3.04393 D3 -2.80206 -0.00017 0.00000 -0.00398 -0.00397 -2.80604 D4 -0.00669 0.00013 0.00000 -0.03155 -0.03153 -0.03822 D5 0.01119 0.00092 0.00000 -0.00502 -0.00501 0.00619 D6 3.01704 0.00106 0.00000 -0.02369 -0.02382 2.99322 D7 -2.99519 0.00021 0.00000 -0.00593 -0.00585 -3.00103 D8 0.01066 0.00035 0.00000 -0.02460 -0.02466 -0.01400 D9 -0.43054 0.00070 0.00000 0.01038 0.01034 -0.42020 D10 2.64265 0.00146 0.00000 0.06646 0.06648 2.70913 D11 3.04499 0.00045 0.00000 0.03777 0.03777 3.08276 D12 -0.16501 0.00120 0.00000 0.09385 0.09391 -0.07110 D13 -0.06022 0.00019 0.00000 -0.00489 -0.00491 -0.06513 D14 2.98718 0.00064 0.00000 0.06278 0.06259 3.04977 D15 -3.13171 -0.00062 0.00000 -0.06258 -0.06248 3.08899 D16 -0.08431 -0.00017 0.00000 0.00509 0.00502 -0.07929 D17 -3.11896 -0.00020 0.00000 -0.01409 -0.01408 -3.13303 D18 0.02601 -0.00043 0.00000 -0.02915 -0.02914 -0.00313 D19 -0.05163 0.00060 0.00000 0.04692 0.04690 -0.00473 D20 3.09333 0.00037 0.00000 0.03186 0.03184 3.12517 D21 0.53431 -0.00024 0.00000 -0.00395 -0.00396 0.53035 D22 -2.80238 -0.00183 0.00000 -0.07679 -0.07692 -2.87930 D23 -1.20287 -0.00052 0.00000 0.00359 0.00354 -1.19934 D24 -2.51676 -0.00063 0.00000 -0.06882 -0.06878 -2.58554 D25 0.42974 -0.00222 0.00000 -0.14167 -0.14174 0.28800 D26 2.02925 -0.00091 0.00000 -0.06129 -0.06129 1.96796 D27 -3.11900 -0.00015 0.00000 -0.02612 -0.02624 3.13794 D28 0.02756 -0.00008 0.00000 -0.03265 -0.03277 -0.00522 D29 -0.07579 0.00033 0.00000 0.04400 0.04412 -0.03168 D30 3.07076 0.00041 0.00000 0.03747 0.03759 3.10835 D31 -0.52183 -0.00003 0.00000 0.00903 0.00903 -0.51280 D32 2.75785 -0.00026 0.00000 0.02717 0.02720 2.78506 D33 2.82433 0.00170 0.00000 0.08420 0.08386 2.90820 D34 -0.17916 0.00146 0.00000 0.10234 0.10203 -0.07713 D35 1.15510 0.00299 0.00000 -0.00270 -0.00265 1.15245 D36 -1.84840 0.00275 0.00000 0.01544 0.01552 -1.83288 D37 1.10383 0.00203 0.00000 0.07726 0.07732 1.18114 D38 -0.98656 0.00163 0.00000 0.07262 0.07283 -0.91373 D39 -3.12709 0.00169 0.00000 0.07476 0.07449 -3.05260 D40 1.97558 -0.00064 0.00000 -0.10055 -0.10055 1.87502 Item Value Threshold Converged? Maximum Force 0.008727 0.000450 NO RMS Force 0.001454 0.000300 NO Maximum Displacement 0.202222 0.001800 NO RMS Displacement 0.044185 0.001200 NO Predicted change in Energy=-9.226081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513865 -0.536024 1.715949 2 6 0 0.219713 0.716352 1.196245 3 6 0 -1.012266 0.922390 0.406486 4 6 0 -1.561245 -0.299869 -0.240626 5 6 0 -0.744472 -1.532424 -0.070831 6 6 0 0.021014 -1.695133 1.075832 7 1 0 1.224521 -0.640516 2.538262 8 1 0 0.672996 1.608053 1.633550 9 1 0 -0.970824 -2.375252 -0.726507 10 1 0 0.357652 -2.677293 1.392289 11 8 0 2.789674 0.395341 -0.277090 12 16 0 1.435077 0.353612 -0.730785 13 8 0 0.658685 -0.800857 -1.207597 14 6 0 -2.720980 -0.336949 -0.910802 15 1 0 -3.109344 -1.229735 -1.380184 16 1 0 -3.365557 0.521813 -1.036933 17 6 0 -1.585381 2.131050 0.306325 18 1 0 -2.488275 2.320934 -0.253654 19 1 0 -1.195718 3.015086 0.787539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387467 0.000000 3 C 2.484098 1.477817 0.000000 4 C 2.861824 2.503819 1.487967 0.000000 5 C 2.401835 2.755382 2.515087 1.488335 0.000000 6 C 1.412865 2.422651 2.892597 2.486637 1.388265 7 H 1.091855 2.156789 3.462710 3.949525 3.388185 8 H 2.151552 1.091711 2.194522 3.484900 3.844051 9 H 3.398920 3.830453 3.487096 2.211763 1.091560 10 H 2.171219 3.402100 3.975701 3.464205 2.160121 11 O 3.165273 2.979675 3.898693 4.406262 4.031007 12 S 2.761629 2.306975 2.757967 3.105679 2.956875 13 O 2.939087 2.876295 2.892563 2.472672 1.948403 14 C 4.171771 3.767859 2.498176 1.339961 2.457904 15 H 4.816110 4.637656 3.495935 2.135381 2.720044 16 H 4.873120 4.228367 2.789605 2.136541 3.467467 17 C 3.675209 2.460019 1.341400 2.491808 3.777621 18 H 4.588506 3.465557 2.137828 2.779956 4.233514 19 H 4.049074 2.730323 2.135001 3.489936 4.649760 6 7 8 9 10 6 C 0.000000 7 H 2.167797 0.000000 8 H 3.412794 2.485708 0.000000 9 H 2.166732 4.299716 4.913118 0.000000 10 H 1.085407 2.492624 4.303700 2.519002 0.000000 11 O 3.723703 3.383624 3.098636 4.692495 4.259418 12 S 3.075841 3.423345 2.782889 3.638005 3.854176 13 O 2.533851 3.791745 3.724939 2.316347 3.220409 14 C 3.648274 5.249301 4.666458 2.692896 4.501045 15 H 4.005963 5.872288 5.607292 2.512523 4.669270 16 H 4.565905 5.933114 4.961986 3.771485 5.477014 17 C 4.220465 4.534167 2.671202 4.663817 5.298571 18 H 4.918623 5.509068 3.750116 4.957863 5.982532 19 H 4.873367 4.720806 2.487482 5.603450 5.931429 11 12 13 14 15 11 O 0.000000 12 S 1.429165 0.000000 13 O 2.614929 1.470692 0.000000 14 C 5.595101 4.216882 3.424242 0.000000 15 H 6.217403 4.855972 3.796282 1.080839 0.000000 16 H 6.203243 4.813326 4.239470 1.081139 1.803161 17 C 4.742802 3.654867 3.990473 2.976912 4.057296 18 H 5.618292 4.414827 4.534196 2.747787 3.776512 19 H 4.886701 4.038543 4.688368 4.055481 5.136097 16 17 18 19 16 H 0.000000 17 C 2.750093 0.000000 18 H 2.149415 1.079282 0.000000 19 H 3.775355 1.079316 1.799065 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 0.561383 -0.375516 1.736220 2 6 0 0.204637 0.821236 1.131587 3 6 0 -1.048986 0.916504 0.354866 4 6 0 -1.556662 -0.372389 -0.188335 5 6 0 -0.684977 -1.553964 0.054952 6 6 0 0.107197 -1.598647 1.194138 7 1 0 1.290482 -0.388728 2.548862 8 1 0 0.627108 1.761129 1.492077 9 1 0 -0.886765 -2.452116 -0.531654 10 1 0 0.491176 -2.539620 1.575237 11 8 0 2.759166 0.497431 -0.367746 12 16 0 1.399683 0.365910 -0.788486 13 8 0 0.664988 -0.852104 -1.162118 14 6 0 -2.725572 -0.507417 -0.829361 15 1 0 -3.083721 -1.448107 -1.223119 16 1 0 -3.408467 0.312117 -1.005085 17 6 0 -1.675005 2.089553 0.177643 18 1 0 -2.595088 2.199521 -0.375714 19 1 0 -1.314971 3.022463 0.583817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5532713 0.9417795 0.8589439 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 347.6491669838 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.006855 -0.008848 -0.008599 Ang= 1.62 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) = 0.645444442137E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-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 0.000025724 0.000077876 -0.000289689 2 6 -0.000193183 0.000086129 0.000215712 3 6 -0.000135608 -0.000068535 0.000157144 4 6 -0.000299539 -0.000082373 0.000271971 5 6 0.000231788 -0.000196774 0.000376077 6 6 -0.000268490 0.000067713 -0.000388668 7 1 0.000047813 -0.000024612 -0.000026969 8 1 -0.000032853 0.000001150 0.000063491 9 1 -0.000124017 -0.000099664 0.000256646 10 1 0.000106649 0.000014824 -0.000120152 11 8 0.000168960 -0.000051175 0.000099013 12 16 0.000080733 -0.000322048 -0.000236777 13 8 0.000080015 0.000549097 0.000019735 14 6 0.000183130 0.000068373 -0.000200599 15 1 0.000000337 -0.000001262 -0.000005179 16 1 -0.000002228 0.000010818 0.000021926 17 6 0.000146575 -0.000005343 -0.000232002 18 1 -0.000014183 -0.000021234 0.000013070 19 1 -0.000001624 -0.000002962 0.000005251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549097 RMS 0.000170581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658692 RMS 0.000149748 Search for a saddle point. Step number 15 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 2 8 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04254 0.00210 0.00895 0.01096 0.01154 Eigenvalues --- 0.01726 0.01862 0.01993 0.02077 0.02287 Eigenvalues --- 0.02617 0.03308 0.04180 0.04425 0.04482 Eigenvalues --- 0.04779 0.06601 0.07950 0.08535 0.08581 Eigenvalues --- 0.08788 0.10178 0.10521 0.10732 0.10829 Eigenvalues --- 0.10956 0.13708 0.14450 0.15044 0.15463 Eigenvalues --- 0.18007 0.21942 0.26035 0.26351 0.26856 Eigenvalues --- 0.26917 0.27278 0.27941 0.27978 0.28074 Eigenvalues --- 0.35758 0.37348 0.37872 0.39676 0.46670 Eigenvalues --- 0.49586 0.58368 0.63182 0.74047 0.75460 Eigenvalues --- 0.77226 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 0.75922 0.21015 -0.18656 0.17444 -0.16056 D32 D10 R15 D24 D21 1 0.15836 0.15206 -0.15177 -0.13812 -0.13476 RFO step: Lambda0=5.406383236D-06 Lambda=-3.54345048D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00869085 RMS(Int)= 0.00005533 Iteration 2 RMS(Cart)= 0.00009343 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62193 -0.00005 0.00000 0.00088 0.00087 2.62281 R2 2.66993 0.00005 0.00000 -0.00136 -0.00137 2.66856 R3 2.06331 0.00001 0.00000 0.00023 0.00023 2.06354 R4 2.79267 -0.00008 0.00000 -0.00002 -0.00002 2.79265 R5 2.06303 0.00001 0.00000 0.00003 0.00003 2.06306 R6 2.81185 -0.00011 0.00000 -0.00003 -0.00003 2.81183 R7 2.53488 -0.00007 0.00000 -0.00003 -0.00003 2.53485 R8 2.81255 0.00006 0.00000 0.00041 0.00041 2.81295 R9 2.53216 -0.00007 0.00000 -0.00019 -0.00019 2.53197 R10 2.62344 -0.00058 0.00000 0.00024 0.00024 2.62368 R11 2.06275 -0.00005 0.00000 -0.00001 -0.00001 2.06274 R12 3.68195 0.00037 0.00000 -0.00948 -0.00948 3.67247 R13 2.05112 -0.00002 0.00000 0.00003 0.00003 2.05115 R14 2.70073 0.00019 0.00000 0.00102 0.00102 2.70175 R15 2.77920 -0.00021 0.00000 0.00134 0.00134 2.78055 R16 2.04249 0.00000 0.00000 -0.00002 -0.00002 2.04247 R17 2.04306 0.00001 0.00000 0.00007 0.00007 2.04313 R18 2.03955 0.00000 0.00000 0.00004 0.00004 2.03959 R19 2.03961 0.00000 0.00000 -0.00007 -0.00007 2.03954 A1 2.09077 0.00009 0.00000 0.00030 0.00030 2.09107 A2 2.10189 -0.00002 0.00000 -0.00051 -0.00051 2.10138 A3 2.08260 -0.00006 0.00000 0.00020 0.00020 2.08280 A4 2.09758 -0.00003 0.00000 0.00084 0.00083 2.09842 A5 2.09347 0.00003 0.00000 -0.00090 -0.00090 2.09257 A6 2.03345 0.00003 0.00000 -0.00049 -0.00049 2.03296 A7 2.01027 -0.00007 0.00000 0.00049 0.00048 2.01075 A8 2.11964 0.00010 0.00000 0.00028 0.00027 2.11992 A9 2.15321 -0.00003 0.00000 -0.00069 -0.00070 2.15251 A10 2.01327 0.00006 0.00000 -0.00093 -0.00094 2.01233 A11 2.16466 -0.00007 0.00000 0.00030 0.00029 2.16495 A12 2.10495 0.00001 0.00000 0.00080 0.00079 2.10574 A13 2.08735 0.00007 0.00000 0.00071 0.00070 2.08805 A14 2.04554 -0.00008 0.00000 -0.00029 -0.00030 2.04524 A15 1.58850 0.00031 0.00000 -0.00250 -0.00250 1.58600 A16 2.11763 0.00000 0.00000 -0.00224 -0.00225 2.11538 A17 1.69997 -0.00027 0.00000 0.00033 0.00033 1.70030 A18 1.65971 0.00002 0.00000 0.00886 0.00887 1.66857 A19 2.06055 -0.00003 0.00000 -0.00015 -0.00015 2.06040 A20 2.09679 0.00007 0.00000 0.00058 0.00058 2.09737 A21 2.11517 -0.00003 0.00000 -0.00061 -0.00061 2.11456 A22 2.24748 -0.00013 0.00000 -0.00301 -0.00301 2.24446 A23 2.07803 0.00066 0.00000 0.00364 0.00364 2.08167 A24 2.15442 0.00001 0.00000 0.00014 0.00014 2.15456 A25 2.15601 -0.00002 0.00000 -0.00028 -0.00028 2.15573 A26 1.97275 0.00001 0.00000 0.00014 0.00014 1.97289 A27 2.15879 -0.00002 0.00000 -0.00031 -0.00031 2.15848 A28 2.15373 0.00001 0.00000 0.00021 0.00021 2.15394 A29 1.97061 0.00001 0.00000 0.00009 0.00009 1.97070 D1 0.47144 -0.00017 0.00000 -0.00272 -0.00272 0.46872 D2 -3.04393 -0.00004 0.00000 -0.00454 -0.00454 -3.04846 D3 -2.80604 -0.00010 0.00000 -0.00276 -0.00276 -2.80880 D4 -0.03822 0.00003 0.00000 -0.00458 -0.00458 -0.04280 D5 0.00619 0.00009 0.00000 -0.00114 -0.00114 0.00505 D6 2.99322 0.00009 0.00000 -0.00253 -0.00253 2.99069 D7 -3.00103 0.00002 0.00000 -0.00104 -0.00104 -3.00207 D8 -0.01400 0.00002 0.00000 -0.00243 -0.00243 -0.01643 D9 -0.42020 0.00015 0.00000 0.00649 0.00649 -0.41370 D10 2.70913 0.00024 0.00000 0.01415 0.01416 2.72329 D11 3.08276 0.00003 0.00000 0.00835 0.00835 3.09111 D12 -0.07110 0.00011 0.00000 0.01601 0.01601 -0.05509 D13 -0.06513 0.00004 0.00000 -0.00613 -0.00613 -0.07126 D14 3.04977 0.00011 0.00000 0.00120 0.00120 3.05097 D15 3.08899 -0.00006 0.00000 -0.01396 -0.01396 3.07504 D16 -0.07929 0.00002 0.00000 -0.00663 -0.00663 -0.08592 D17 -3.13303 -0.00003 0.00000 -0.00271 -0.00270 -3.13574 D18 -0.00313 -0.00005 0.00000 -0.00454 -0.00454 -0.00767 D19 -0.00473 0.00007 0.00000 0.00560 0.00560 0.00087 D20 3.12517 0.00004 0.00000 0.00377 0.00376 3.12894 D21 0.53035 -0.00006 0.00000 0.00297 0.00297 0.53332 D22 -2.87930 -0.00011 0.00000 -0.00471 -0.00471 -2.88401 D23 -1.19934 0.00007 0.00000 0.00396 0.00396 -1.19538 D24 -2.58554 -0.00014 0.00000 -0.00408 -0.00408 -2.58962 D25 0.28800 -0.00018 0.00000 -0.01176 -0.01176 0.27623 D26 1.96796 -0.00001 0.00000 -0.00310 -0.00309 1.96486 D27 3.13794 -0.00004 0.00000 -0.00365 -0.00365 3.13429 D28 -0.00522 -0.00006 0.00000 -0.00464 -0.00465 -0.00986 D29 -0.03168 0.00004 0.00000 0.00403 0.00403 -0.02765 D30 3.10835 0.00003 0.00000 0.00303 0.00303 3.11138 D31 -0.51280 0.00005 0.00000 0.00083 0.00083 -0.51197 D32 2.78506 0.00004 0.00000 0.00212 0.00212 2.78718 D33 2.90820 0.00011 0.00000 0.00850 0.00850 2.91669 D34 -0.07713 0.00010 0.00000 0.00980 0.00979 -0.06734 D35 1.15245 0.00026 0.00000 -0.00176 -0.00176 1.15069 D36 -1.83288 0.00025 0.00000 -0.00047 -0.00047 -1.83334 D37 1.18114 0.00035 0.00000 0.01768 0.01768 1.19883 D38 -0.91373 0.00025 0.00000 0.01733 0.01734 -0.89639 D39 -3.05260 0.00030 0.00000 0.01770 0.01769 -3.03491 D40 1.87502 -0.00010 0.00000 -0.02201 -0.02201 1.85301 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.040057 0.001800 NO RMS Displacement 0.008668 0.001200 NO Predicted change in Energy=-1.506594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516793 -0.535895 1.713363 2 6 0 0.216940 0.717584 1.198361 3 6 0 -1.015461 0.922285 0.408938 4 6 0 -1.564751 -0.300477 -0.236926 5 6 0 -0.742695 -1.530540 -0.072749 6 6 0 0.027118 -1.694243 1.071028 7 1 0 1.229799 -0.640083 2.533839 8 1 0 0.665174 1.609193 1.641061 9 1 0 -0.972858 -2.374894 -0.725119 10 1 0 0.369531 -2.676279 1.381671 11 8 0 2.791819 0.374144 -0.263181 12 16 0 1.438331 0.355674 -0.723386 13 8 0 0.648987 -0.787724 -1.207739 14 6 0 -2.724055 -0.338173 -0.907609 15 1 0 -3.110936 -1.230633 -1.378801 16 1 0 -3.370184 0.519787 -1.031557 17 6 0 -1.584541 2.132116 0.300438 18 1 0 -2.486302 2.320998 -0.261744 19 1 0 -1.193576 3.017738 0.777581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387929 0.000000 3 C 2.485078 1.477804 0.000000 4 C 2.862145 2.504181 1.487954 0.000000 5 C 2.401213 2.755119 2.514512 1.488551 0.000000 6 C 1.412142 2.422634 2.893363 2.487443 1.388394 7 H 1.091977 2.156999 3.463725 3.949934 3.387912 8 H 2.151429 1.091725 2.194198 3.485146 3.844107 9 H 3.398113 3.831294 3.487017 2.211758 1.091557 10 H 2.170933 3.402234 3.976692 3.464930 2.159885 11 O 3.148117 2.980614 3.904816 4.408572 4.019561 12 S 2.753520 2.305620 2.761214 3.112183 2.956012 13 O 2.934915 2.870876 2.882388 2.465871 1.943387 14 C 4.172730 3.768180 2.498267 1.339859 2.458560 15 H 4.817110 4.638111 3.496009 2.135358 2.721081 16 H 4.874181 4.228371 2.789579 2.136320 3.467975 17 C 3.678347 2.460183 1.341385 2.491317 3.776641 18 H 4.591455 3.465597 2.137659 2.778850 4.232048 19 H 4.053313 2.730809 2.135075 3.489634 4.648998 6 7 8 9 10 6 C 0.000000 7 H 2.167374 0.000000 8 H 3.412439 2.484974 0.000000 9 H 2.165499 4.299078 4.914764 0.000000 10 H 1.085422 2.492719 4.303482 2.516229 0.000000 11 O 3.701609 3.360340 3.110322 4.684377 4.228250 12 S 3.068160 3.412408 2.785622 3.642779 3.842700 13 O 2.530075 3.789267 3.723054 2.320003 3.217108 14 C 3.650053 5.250493 4.666350 2.692253 4.503090 15 H 4.007990 5.873626 5.607423 2.511576 4.671590 16 H 4.567763 5.934408 4.961231 3.770975 5.479414 17 C 4.222827 4.538025 2.670568 4.662517 5.301709 18 H 4.920947 5.512956 3.749551 4.955465 5.985764 19 H 4.876368 4.726186 2.486875 5.602437 5.935491 11 12 13 14 15 11 O 0.000000 12 S 1.429706 0.000000 13 O 2.614164 1.471401 0.000000 14 C 5.598888 4.223840 3.416078 0.000000 15 H 6.217913 4.862281 3.789783 1.080826 0.000000 16 H 6.211433 4.821175 4.230173 1.081175 1.803263 17 C 4.749806 3.652631 3.973501 2.976608 4.056822 18 H 5.625727 4.413429 4.515428 2.746790 3.775191 19 H 4.894400 4.033165 4.670982 4.055165 5.135651 16 17 18 19 16 H 0.000000 17 C 2.749971 0.000000 18 H 2.149005 1.079305 0.000000 19 H 3.774966 1.079280 1.799106 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 0.572627 -0.371910 1.729468 2 6 0 0.204277 0.824325 1.129729 3 6 0 -1.053207 0.913783 0.358603 4 6 0 -1.559708 -0.377602 -0.179718 5 6 0 -0.678582 -1.554102 0.055335 6 6 0 0.122781 -1.596228 1.188331 7 1 0 1.307449 -0.381833 2.537151 8 1 0 0.620630 1.765934 1.492893 9 1 0 -0.883907 -2.454939 -0.525898 10 1 0 0.516688 -2.535723 1.562933 11 8 0 2.759628 0.484903 -0.366609 12 16 0 1.398676 0.371726 -0.789763 13 8 0 0.652318 -0.838934 -1.166955 14 6 0 -2.730449 -0.517348 -0.816159 15 1 0 -3.086113 -1.459259 -1.209214 16 1 0 -3.417891 0.299320 -0.987674 17 6 0 -1.679536 2.085539 0.174172 18 1 0 -2.601109 2.191119 -0.377601 19 1 0 -1.319349 3.021271 0.573567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5595176 0.9418745 0.8588088 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 347.7646920683 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000120 -0.001558 -0.001006 Ang= 0.21 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) = 0.644125546108E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 -0.000001757 -0.000104032 0.000042612 2 6 0.000007138 0.000073522 0.000031798 3 6 0.000068024 0.000011392 -0.000114990 4 6 -0.000051294 -0.000025318 0.000158448 5 6 -0.000156094 -0.000004974 -0.000085291 6 6 0.000065050 0.000041948 0.000120898 7 1 -0.000011553 -0.000009213 0.000010173 8 1 0.000023202 0.000002348 -0.000033191 9 1 0.000059673 0.000010035 -0.000041848 10 1 0.000026843 0.000001547 -0.000007526 11 8 0.000003746 0.000027342 -0.000012006 12 16 -0.000049263 0.000036103 0.000089123 13 8 0.000021577 -0.000090194 -0.000117580 14 6 0.000013559 0.000021255 -0.000057482 15 1 0.000001180 0.000001616 -0.000004497 16 1 -0.000009605 -0.000005880 0.000010314 17 6 -0.000013806 0.000006833 0.000014882 18 1 0.000001675 0.000004316 -0.000001971 19 1 0.000001705 0.000001355 -0.000001866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158448 RMS 0.000053899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239171 RMS 0.000040842 Search for a saddle point. Step number 16 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 2 8 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04169 0.00191 0.00901 0.01121 0.01194 Eigenvalues --- 0.01727 0.01871 0.01990 0.02088 0.02288 Eigenvalues --- 0.02617 0.03334 0.04198 0.04426 0.04486 Eigenvalues --- 0.04802 0.06610 0.07950 0.08535 0.08579 Eigenvalues --- 0.08777 0.10178 0.10521 0.10732 0.10829 Eigenvalues --- 0.10955 0.13721 0.14464 0.15044 0.15468 Eigenvalues --- 0.18011 0.22074 0.26036 0.26356 0.26856 Eigenvalues --- 0.26917 0.27279 0.27942 0.27983 0.28074 Eigenvalues --- 0.35850 0.37348 0.37867 0.39681 0.46675 Eigenvalues --- 0.49568 0.58356 0.63237 0.74061 0.75461 Eigenvalues --- 0.77227 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D32 1 0.75496 0.21332 -0.18956 0.17963 0.16313 D3 D10 R15 D21 D24 1 -0.16142 0.15767 -0.15328 -0.13951 -0.13764 RFO step: Lambda0=4.108566959D-11 Lambda=-1.11236830D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137469 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62281 0.00007 0.00000 0.00020 0.00020 2.62301 R2 2.66856 -0.00004 0.00000 -0.00023 -0.00023 2.66834 R3 2.06354 0.00000 0.00000 -0.00002 -0.00002 2.06352 R4 2.79265 0.00004 0.00000 0.00009 0.00009 2.79273 R5 2.06306 0.00000 0.00000 -0.00002 -0.00002 2.06305 R6 2.81183 0.00003 0.00000 0.00004 0.00004 2.81186 R7 2.53485 0.00001 0.00000 0.00002 0.00002 2.53487 R8 2.81295 0.00000 0.00000 0.00001 0.00001 2.81296 R9 2.53197 0.00002 0.00000 0.00001 0.00001 2.53198 R10 2.62368 0.00015 0.00000 0.00029 0.00029 2.62398 R11 2.06274 0.00000 0.00000 -0.00001 -0.00001 2.06273 R12 3.67247 0.00000 0.00000 -0.00047 -0.00047 3.67200 R13 2.05115 0.00000 0.00000 0.00003 0.00003 2.05118 R14 2.70175 0.00000 0.00000 -0.00003 -0.00003 2.70173 R15 2.78055 0.00005 0.00000 0.00018 0.00018 2.78072 R16 2.04247 0.00000 0.00000 0.00001 0.00001 2.04247 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R19 2.03954 0.00000 0.00000 0.00001 0.00001 2.03955 A1 2.09107 -0.00002 0.00000 -0.00009 -0.00009 2.09098 A2 2.10138 0.00002 0.00000 0.00000 0.00000 2.10138 A3 2.08280 0.00000 0.00000 0.00007 0.00007 2.08287 A4 2.09842 -0.00001 0.00000 -0.00010 -0.00010 2.09831 A5 2.09257 0.00001 0.00000 -0.00003 -0.00003 2.09254 A6 2.03296 0.00000 0.00000 0.00001 0.00001 2.03297 A7 2.01075 0.00003 0.00000 -0.00004 -0.00004 2.01070 A8 2.11992 -0.00002 0.00000 0.00002 0.00002 2.11994 A9 2.15251 -0.00001 0.00000 0.00002 0.00002 2.15253 A10 2.01233 -0.00001 0.00000 -0.00003 -0.00003 2.01231 A11 2.16495 0.00000 0.00000 0.00002 0.00002 2.16497 A12 2.10574 0.00001 0.00000 0.00003 0.00003 2.10577 A13 2.08805 -0.00003 0.00000 -0.00037 -0.00037 2.08769 A14 2.04524 0.00005 0.00000 0.00036 0.00036 2.04560 A15 1.58600 -0.00008 0.00000 0.00055 0.00055 1.58655 A16 2.11538 -0.00001 0.00000 -0.00003 -0.00003 2.11534 A17 1.70030 0.00005 0.00000 0.00043 0.00043 1.70073 A18 1.66857 -0.00001 0.00000 -0.00081 -0.00081 1.66776 A19 2.06040 0.00003 0.00000 0.00010 0.00010 2.06049 A20 2.09737 -0.00003 0.00000 -0.00004 -0.00004 2.09734 A21 2.11456 0.00000 0.00000 -0.00014 -0.00014 2.11443 A22 2.24446 0.00007 0.00000 0.00030 0.00030 2.24476 A23 2.08167 -0.00024 0.00000 -0.00114 -0.00114 2.08053 A24 2.15456 0.00000 0.00000 -0.00001 -0.00001 2.15454 A25 2.15573 0.00000 0.00000 0.00002 0.00002 2.15575 A26 1.97289 0.00000 0.00000 -0.00001 -0.00001 1.97288 A27 2.15848 0.00001 0.00000 0.00004 0.00004 2.15851 A28 2.15394 0.00000 0.00000 -0.00001 -0.00001 2.15392 A29 1.97070 0.00000 0.00000 -0.00002 -0.00002 1.97068 D1 0.46872 0.00002 0.00000 0.00075 0.00075 0.46947 D2 -3.04846 0.00004 0.00000 0.00036 0.00036 -3.04810 D3 -2.80880 -0.00001 0.00000 0.00056 0.00056 -2.80824 D4 -0.04280 0.00001 0.00000 0.00018 0.00018 -0.04262 D5 0.00505 -0.00004 0.00000 -0.00072 -0.00072 0.00432 D6 2.99069 -0.00005 0.00000 -0.00125 -0.00125 2.98944 D7 -3.00207 -0.00001 0.00000 -0.00053 -0.00053 -3.00260 D8 -0.01643 -0.00002 0.00000 -0.00107 -0.00107 -0.01749 D9 -0.41370 0.00001 0.00000 0.00034 0.00034 -0.41336 D10 2.72329 0.00000 0.00000 0.00064 0.00064 2.72393 D11 3.09111 -0.00001 0.00000 0.00072 0.00072 3.09183 D12 -0.05509 -0.00002 0.00000 0.00102 0.00102 -0.05407 D13 -0.07126 -0.00004 0.00000 -0.00133 -0.00133 -0.07259 D14 3.05097 0.00000 0.00000 0.00000 0.00000 3.05097 D15 3.07504 -0.00003 0.00000 -0.00164 -0.00164 3.07339 D16 -0.08592 0.00001 0.00000 -0.00031 -0.00031 -0.08623 D17 -3.13574 0.00000 0.00000 -0.00007 -0.00007 -3.13581 D18 -0.00767 0.00001 0.00000 -0.00008 -0.00008 -0.00775 D19 0.00087 -0.00001 0.00000 0.00026 0.00026 0.00113 D20 3.12894 -0.00001 0.00000 0.00025 0.00025 3.12918 D21 0.53332 0.00002 0.00000 0.00134 0.00134 0.53465 D22 -2.88401 0.00006 0.00000 0.00116 0.00116 -2.88286 D23 -1.19538 0.00001 0.00000 0.00056 0.00056 -1.19482 D24 -2.58962 -0.00002 0.00000 0.00005 0.00005 -2.58957 D25 0.27623 0.00001 0.00000 -0.00013 -0.00013 0.27610 D26 1.96486 -0.00003 0.00000 -0.00073 -0.00073 1.96414 D27 3.13429 -0.00003 0.00000 -0.00076 -0.00076 3.13353 D28 -0.00986 -0.00003 0.00000 -0.00112 -0.00112 -0.01098 D29 -0.02765 0.00002 0.00000 0.00064 0.00064 -0.02701 D30 3.11138 0.00001 0.00000 0.00028 0.00028 3.11167 D31 -0.51197 0.00001 0.00000 -0.00030 -0.00030 -0.51227 D32 2.78718 0.00003 0.00000 0.00022 0.00022 2.78741 D33 2.91669 -0.00004 0.00000 -0.00018 -0.00018 2.91652 D34 -0.06734 -0.00002 0.00000 0.00035 0.00035 -0.06699 D35 1.15069 -0.00006 0.00000 0.00052 0.00052 1.15121 D36 -1.83334 -0.00004 0.00000 0.00105 0.00105 -1.83229 D37 1.19883 -0.00007 0.00000 -0.00190 -0.00190 1.19693 D38 -0.89639 -0.00004 0.00000 -0.00165 -0.00165 -0.89804 D39 -3.03491 -0.00003 0.00000 -0.00153 -0.00153 -3.03644 D40 1.85301 0.00004 0.00000 0.00381 0.00381 1.85682 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.007371 0.001800 NO RMS Displacement 0.001376 0.001200 NO Predicted change in Energy=-5.561608D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516200 -0.536604 1.714201 2 6 0 0.217030 0.717040 1.198920 3 6 0 -1.015127 0.922048 0.409109 4 6 0 -1.564891 -0.300766 -0.236301 5 6 0 -0.742567 -1.530750 -0.072831 6 6 0 0.026934 -1.694672 1.071312 7 1 0 1.228523 -0.640957 2.535238 8 1 0 0.665265 1.608505 1.641887 9 1 0 -0.972193 -2.374942 -0.725589 10 1 0 0.369738 -2.676755 1.381424 11 8 0 2.790422 0.378044 -0.265120 12 16 0 1.436246 0.356405 -0.723115 13 8 0 0.648938 -0.788342 -1.207880 14 6 0 -2.724064 -0.338228 -0.907235 15 1 0 -3.110930 -1.230583 -1.378653 16 1 0 -3.370250 0.519730 -1.030918 17 6 0 -1.583367 2.132195 0.299633 18 1 0 -2.484859 2.321335 -0.262889 19 1 0 -1.191913 3.017876 0.776274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388035 0.000000 3 C 2.485135 1.477850 0.000000 4 C 2.861995 2.504203 1.487975 0.000000 5 C 2.401313 2.755129 2.514513 1.488556 0.000000 6 C 1.412022 2.422555 2.893377 2.487315 1.388549 7 H 1.091969 2.157086 3.463723 3.949724 3.388061 8 H 2.151498 1.091717 2.194238 3.485183 3.844109 9 H 3.398142 3.831231 3.487051 2.211990 1.091549 10 H 2.170815 3.402128 3.976762 3.464845 2.159956 11 O 3.150616 2.980046 3.902913 4.407989 4.020259 12 S 2.753990 2.304509 2.758825 3.110576 2.954903 13 O 2.935907 2.871481 2.882569 2.466321 1.943140 14 C 4.172600 3.768225 2.498305 1.339865 2.458591 15 H 4.816993 4.638150 3.496041 2.135361 2.721105 16 H 4.874014 4.228438 2.789649 2.136341 3.468013 17 C 3.678543 2.460246 1.341394 2.491358 3.776617 18 H 4.591629 3.465668 2.137684 2.778931 4.232051 19 H 4.053602 2.730860 2.135078 3.489671 4.648966 6 7 8 9 10 6 C 0.000000 7 H 2.167305 0.000000 8 H 3.412330 2.485038 0.000000 9 H 2.165612 4.299168 4.914678 0.000000 10 H 1.085436 2.492644 4.303328 2.516222 0.000000 11 O 3.703926 3.364506 3.109180 4.684894 4.231149 12 S 3.068069 3.413905 2.784852 3.641544 3.842731 13 O 2.530424 3.790591 3.723750 2.319045 3.216917 14 C 3.650011 5.250259 4.666407 2.692629 4.503142 15 H 4.007980 5.873420 5.607471 2.512021 4.671669 16 H 4.567692 5.934086 4.961321 3.771343 5.479455 17 C 4.222969 4.538175 2.670626 4.662499 5.301971 18 H 4.921128 5.513066 3.749611 4.955528 5.986100 19 H 4.876550 4.726471 2.486910 5.602352 5.935806 11 12 13 14 15 11 O 0.000000 12 S 1.429692 0.000000 13 O 2.614423 1.471495 0.000000 14 C 5.597760 4.221919 3.416158 0.000000 15 H 6.217201 4.860563 3.789637 1.080831 0.000000 16 H 6.209703 4.819111 4.230395 1.081178 1.803264 17 C 4.746158 3.649316 3.973074 2.976695 4.056891 18 H 5.621830 4.409968 4.514840 2.746939 3.775316 19 H 4.890011 4.029741 4.670427 4.055259 5.135732 16 17 18 19 16 H 0.000000 17 C 2.750157 0.000000 18 H 2.149318 1.079302 0.000000 19 H 3.775160 1.079284 1.799094 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 0.572022 -0.376068 1.729847 2 6 0 0.205489 0.821624 1.131660 3 6 0 -1.051620 0.913739 0.360148 4 6 0 -1.559713 -0.376368 -0.179792 5 6 0 -0.679437 -1.554006 0.052761 6 6 0 0.121490 -1.598861 1.186151 7 1 0 1.306098 -0.388092 2.538169 8 1 0 0.622683 1.762152 1.496628 9 1 0 -0.885011 -2.453578 -0.530325 10 1 0 0.514885 -2.539377 1.558766 11 8 0 2.758927 0.486410 -0.367762 12 16 0 1.397414 0.372123 -0.788763 13 8 0 0.652070 -0.838541 -1.168301 14 6 0 -2.730409 -0.513817 -0.816831 15 1 0 -3.086892 -1.454690 -1.211640 16 1 0 -3.417138 0.303766 -0.986849 17 6 0 -1.676057 2.086636 0.176496 18 1 0 -2.597233 2.194174 -0.375557 19 1 0 -1.314577 3.021448 0.576887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586742 0.9424370 0.8592133 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 347.7722952047 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000808 -0.000064 0.000328 Ang= -0.10 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) = 0.644072189027E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 0.000022198 -0.000090882 0.000005899 2 6 -0.000037707 0.000051011 -0.000006638 3 6 0.000014000 0.000016372 -0.000062702 4 6 -0.000024012 -0.000000680 0.000042316 5 6 -0.000057225 -0.000001616 -0.000048559 6 6 0.000068924 0.000019083 0.000046986 7 1 -0.000008537 -0.000003509 0.000007057 8 1 0.000024804 0.000006622 -0.000023979 9 1 0.000029985 0.000013610 -0.000032078 10 1 0.000001127 -0.000000237 0.000005035 11 8 -0.000004797 -0.000000722 0.000023381 12 16 0.000076577 0.000096096 0.000002261 13 8 -0.000095122 -0.000106290 0.000027933 14 6 0.000006014 0.000010805 -0.000010148 15 1 0.000000975 0.000000861 -0.000002552 16 1 -0.000005169 -0.000003503 0.000007014 17 6 -0.000015856 -0.000009530 0.000023144 18 1 0.000003429 0.000002259 -0.000004542 19 1 0.000000393 0.000000250 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106290 RMS 0.000036068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121049 RMS 0.000021821 Search for a saddle point. Step number 17 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 2 8 10 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04391 0.00112 0.00950 0.01065 0.01285 Eigenvalues --- 0.01708 0.01860 0.01978 0.02024 0.02232 Eigenvalues --- 0.02586 0.03162 0.04196 0.04429 0.04541 Eigenvalues --- 0.05429 0.06763 0.07983 0.08535 0.08576 Eigenvalues --- 0.08773 0.10175 0.10522 0.10731 0.10829 Eigenvalues --- 0.10955 0.13728 0.14534 0.15043 0.15467 Eigenvalues --- 0.18017 0.22240 0.26036 0.26357 0.26856 Eigenvalues --- 0.26917 0.27280 0.27942 0.27987 0.28074 Eigenvalues --- 0.35585 0.37347 0.37865 0.39691 0.46668 Eigenvalues --- 0.49576 0.58336 0.63211 0.74125 0.75463 Eigenvalues --- 0.77234 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D21 1 -0.75840 0.20084 -0.19143 -0.18357 0.17641 D3 R15 D32 D24 D12 1 0.17276 0.15793 -0.14996 0.13503 0.12915 RFO step: Lambda0=1.257406577D-07 Lambda=-4.24185749D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213273 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62301 0.00008 0.00000 -0.00009 -0.00009 2.62291 R2 2.66834 -0.00004 0.00000 0.00023 0.00023 2.66857 R3 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06351 R4 2.79273 0.00001 0.00000 -0.00008 -0.00008 2.79265 R5 2.06305 0.00001 0.00000 -0.00001 -0.00001 2.06304 R6 2.81186 -0.00001 0.00000 -0.00004 -0.00004 2.81183 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81296 0.00001 0.00000 -0.00003 -0.00003 2.81293 R9 2.53198 0.00000 0.00000 -0.00001 -0.00001 2.53197 R10 2.62398 0.00006 0.00000 -0.00011 -0.00011 2.62386 R11 2.06273 0.00000 0.00000 -0.00003 -0.00003 2.06270 R12 3.67200 -0.00005 0.00000 0.00125 0.00125 3.67326 R13 2.05118 0.00000 0.00000 -0.00001 -0.00001 2.05117 R14 2.70173 0.00000 0.00000 -0.00008 -0.00008 2.70165 R15 2.78072 0.00012 0.00000 -0.00006 -0.00006 2.78066 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.03958 0.00000 0.00000 -0.00001 -0.00001 2.03958 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09098 -0.00001 0.00000 0.00011 0.00011 2.09109 A2 2.10138 0.00001 0.00000 0.00003 0.00003 2.10141 A3 2.08287 0.00000 0.00000 -0.00012 -0.00012 2.08275 A4 2.09831 0.00001 0.00000 0.00028 0.00028 2.09859 A5 2.09254 0.00000 0.00000 0.00014 0.00014 2.09268 A6 2.03297 0.00000 0.00000 0.00016 0.00016 2.03312 A7 2.01070 0.00000 0.00000 -0.00008 -0.00008 2.01063 A8 2.11994 0.00000 0.00000 0.00008 0.00008 2.12002 A9 2.15253 0.00000 0.00000 0.00000 0.00000 2.15253 A10 2.01231 0.00000 0.00000 0.00010 0.00010 2.01241 A11 2.16497 -0.00001 0.00000 -0.00008 -0.00008 2.16489 A12 2.10577 0.00001 0.00000 -0.00003 -0.00003 2.10574 A13 2.08769 0.00001 0.00000 -0.00025 -0.00025 2.08744 A14 2.04560 0.00000 0.00000 0.00005 0.00005 2.04565 A15 1.58655 0.00002 0.00000 0.00124 0.00124 1.58779 A16 2.11534 0.00000 0.00000 0.00047 0.00047 2.11582 A17 1.70073 -0.00005 0.00000 -0.00105 -0.00105 1.69968 A18 1.66776 0.00000 0.00000 -0.00114 -0.00114 1.66662 A19 2.06049 -0.00001 0.00000 -0.00006 -0.00006 2.06043 A20 2.09734 0.00000 0.00000 -0.00008 -0.00008 2.09725 A21 2.11443 0.00001 0.00000 0.00013 0.00013 2.11456 A22 2.24476 0.00001 0.00000 0.00022 0.00022 2.24497 A23 2.08053 0.00000 0.00000 0.00070 0.00070 2.08122 A24 2.15454 0.00000 0.00000 0.00000 0.00000 2.15455 A25 2.15575 0.00000 0.00000 0.00001 0.00001 2.15576 A26 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A27 2.15851 0.00000 0.00000 0.00002 0.00002 2.15853 A28 2.15392 0.00000 0.00000 -0.00002 -0.00002 2.15391 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 0.46947 0.00000 0.00000 -0.00064 -0.00064 0.46883 D2 -3.04810 0.00002 0.00000 0.00114 0.00114 -3.04696 D3 -2.80824 0.00000 0.00000 -0.00047 -0.00047 -2.80871 D4 -0.04262 0.00001 0.00000 0.00131 0.00131 -0.04131 D5 0.00432 0.00000 0.00000 -0.00054 -0.00054 0.00379 D6 2.98944 0.00000 0.00000 -0.00062 -0.00062 2.98882 D7 -3.00260 0.00000 0.00000 -0.00072 -0.00072 -3.00332 D8 -0.01749 0.00000 0.00000 -0.00080 -0.00080 -0.01829 D9 -0.41336 0.00000 0.00000 0.00241 0.00241 -0.41095 D10 2.72393 0.00000 0.00000 0.00207 0.00207 2.72600 D11 3.09183 -0.00002 0.00000 0.00069 0.00069 3.09252 D12 -0.05407 -0.00002 0.00000 0.00036 0.00036 -0.05371 D13 -0.07259 0.00000 0.00000 -0.00285 -0.00285 -0.07544 D14 3.05097 0.00001 0.00000 -0.00334 -0.00334 3.04763 D15 3.07339 0.00000 0.00000 -0.00251 -0.00251 3.07089 D16 -0.08623 0.00002 0.00000 -0.00300 -0.00300 -0.08923 D17 -3.13581 0.00000 0.00000 -0.00024 -0.00024 -3.13605 D18 -0.00775 0.00000 0.00000 0.00001 0.00001 -0.00773 D19 0.00113 -0.00001 0.00000 -0.00061 -0.00061 0.00052 D20 3.12918 0.00000 0.00000 -0.00035 -0.00035 3.12884 D21 0.53465 0.00000 0.00000 0.00180 0.00180 0.53645 D22 -2.88286 0.00003 0.00000 0.00296 0.00296 -2.87989 D23 -1.19482 0.00004 0.00000 0.00232 0.00232 -1.19250 D24 -2.58957 -0.00001 0.00000 0.00227 0.00227 -2.58730 D25 0.27610 0.00002 0.00000 0.00344 0.00344 0.27954 D26 1.96414 0.00003 0.00000 0.00280 0.00280 1.96694 D27 3.13353 -0.00001 0.00000 -0.00015 -0.00015 3.13339 D28 -0.01098 -0.00001 0.00000 -0.00042 -0.00042 -0.01139 D29 -0.02701 0.00000 0.00000 -0.00067 -0.00067 -0.02767 D30 3.11167 0.00000 0.00000 -0.00094 -0.00094 3.11073 D31 -0.51227 0.00000 0.00000 0.00004 0.00004 -0.51224 D32 2.78741 0.00000 0.00000 0.00014 0.00014 2.78755 D33 2.91652 -0.00003 0.00000 -0.00110 -0.00110 2.91542 D34 -0.06699 -0.00002 0.00000 -0.00100 -0.00100 -0.06798 D35 1.15121 0.00000 0.00000 0.00082 0.00082 1.15203 D36 -1.83229 0.00001 0.00000 0.00093 0.00093 -1.83137 D37 1.19693 -0.00001 0.00000 -0.00139 -0.00139 1.19554 D38 -0.89804 -0.00001 0.00000 -0.00124 -0.00124 -0.89928 D39 -3.03644 -0.00001 0.00000 -0.00127 -0.00127 -3.03771 D40 1.85682 -0.00005 0.00000 -0.00052 -0.00052 1.85630 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007706 0.001800 NO RMS Displacement 0.002133 0.001200 NO Predicted change in Energy=-1.492145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515417 -0.537159 1.714161 2 6 0 0.216164 0.716710 1.199609 3 6 0 -1.015058 0.922096 0.408520 4 6 0 -1.565342 -0.300894 -0.236068 5 6 0 -0.742489 -1.530669 -0.073842 6 6 0 0.026914 -1.695114 1.070219 7 1 0 1.227167 -0.641887 2.535640 8 1 0 0.664620 1.608006 1.642682 9 1 0 -0.970946 -2.373919 -0.728200 10 1 0 0.370393 -2.677187 1.379599 11 8 0 2.791137 0.379456 -0.262610 12 16 0 1.437687 0.357256 -0.722590 13 8 0 0.650944 -0.787826 -1.207378 14 6 0 -2.725743 -0.338777 -0.904848 15 1 0 -3.112998 -1.231188 -1.375839 16 1 0 -3.372753 0.518800 -1.026840 17 6 0 -1.582316 2.132568 0.297548 18 1 0 -2.483013 2.321972 -0.266150 19 1 0 -1.190650 3.018336 0.773856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387985 0.000000 3 C 2.485251 1.477806 0.000000 4 C 2.861604 2.504087 1.487956 0.000000 5 C 2.401322 2.755250 2.514562 1.488540 0.000000 6 C 1.412146 2.422695 2.893672 2.487070 1.388488 7 H 1.091963 2.157056 3.463849 3.949272 3.388049 8 H 2.151535 1.091712 2.194298 3.485159 3.844176 9 H 3.398249 3.831144 3.486803 2.211998 1.091535 10 H 2.170872 3.402164 3.977098 3.464711 2.159977 11 O 3.150668 2.980321 3.902819 4.409365 4.021284 12 S 2.754690 2.305683 2.759422 3.112564 2.956062 13 O 2.935403 2.871628 2.882797 2.468293 1.943804 14 C 4.171772 3.767971 2.498235 1.339862 2.458552 15 H 4.816137 4.637947 3.495986 2.135360 2.721066 16 H 4.872987 4.228069 2.789558 2.136341 3.467971 17 C 3.678956 2.460263 1.341395 2.491340 3.776579 18 H 4.592041 3.465670 2.137691 2.778929 4.231932 19 H 4.054181 2.730911 2.135071 3.489646 4.648967 6 7 8 9 10 6 C 0.000000 7 H 2.167338 0.000000 8 H 3.412474 2.485126 0.000000 9 H 2.165829 4.299336 4.914457 0.000000 10 H 1.085431 2.492578 4.303332 2.516739 0.000000 11 O 3.704215 3.364425 3.108303 4.685202 4.230831 12 S 3.068660 3.414480 2.785052 3.641547 3.842677 13 O 2.529829 3.789924 3.723310 2.318584 3.215719 14 C 3.649337 5.249222 4.666308 2.693014 4.502546 15 H 4.007178 5.872306 5.607396 2.512699 4.670906 16 H 4.566926 5.932767 4.961159 3.771696 5.478725 17 C 4.223481 4.538706 2.670818 4.662013 5.302608 18 H 4.921645 5.513612 3.749797 4.954920 5.986819 19 H 4.877182 4.727256 2.487150 5.601862 5.936562 11 12 13 14 15 11 O 0.000000 12 S 1.429651 0.000000 13 O 2.614491 1.471461 0.000000 14 C 5.600383 4.225143 3.419822 0.000000 15 H 6.220311 4.864013 3.793706 1.080832 0.000000 16 H 6.212649 4.822759 4.234384 1.081177 1.803256 17 C 4.744920 3.648675 3.972525 2.976697 4.056855 18 H 5.620501 4.409119 4.514248 2.747077 3.775346 19 H 4.888004 4.028505 4.669435 4.055214 5.135666 16 17 18 19 16 H 0.000000 17 C 2.750258 0.000000 18 H 2.149818 1.079298 0.000000 19 H 3.775150 1.079285 1.799093 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 0.570672 -0.379661 1.729138 2 6 0 0.204975 0.819387 1.133275 3 6 0 -1.051176 0.913823 0.360567 4 6 0 -1.560751 -0.375306 -0.180258 5 6 0 -0.680883 -1.553789 0.049442 6 6 0 0.119936 -1.601310 1.182725 7 1 0 1.304193 -0.393698 2.537923 8 1 0 0.623120 1.758953 1.499615 9 1 0 -0.886056 -2.451548 -0.536545 10 1 0 0.513269 -2.542641 1.553328 11 8 0 2.759694 0.486170 -0.364956 12 16 0 1.398799 0.372817 -0.788062 13 8 0 0.653106 -0.837078 -1.169235 14 6 0 -2.732713 -0.511317 -0.815267 15 1 0 -3.090294 -1.451428 -1.210899 16 1 0 -3.419587 0.306727 -0.982451 17 6 0 -1.673782 2.087700 0.176953 18 1 0 -2.594121 2.196895 -0.376162 19 1 0 -1.311385 3.021767 0.578254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590768 0.9421680 0.8586674 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 347.7542511813 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000736 0.000142 0.000314 Ang= -0.09 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) = 0.644078764134E-02 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 -0.000011334 0.000010217 -0.000001892 2 6 0.000005863 0.000004276 0.000020037 3 6 0.000025148 -0.000014582 -0.000008247 4 6 0.000020898 -0.000002928 -0.000020047 5 6 -0.000015252 -0.000011427 0.000038523 6 6 -0.000003238 0.000012815 0.000003266 7 1 0.000005943 -0.000001069 -0.000005099 8 1 -0.000006072 -0.000000298 0.000001785 9 1 0.000005696 -0.000004290 0.000009297 10 1 0.000001156 0.000000596 0.000001345 11 8 0.000009268 0.000002980 -0.000005871 12 16 -0.000043565 -0.000058789 0.000028578 13 8 0.000005819 0.000060941 -0.000057033 14 6 0.000005165 -0.000000480 -0.000011051 15 1 -0.000000924 -0.000000284 0.000000674 16 1 0.000000731 0.000000746 -0.000002089 17 6 -0.000004971 0.000001710 0.000006765 18 1 -0.000000590 0.000000074 0.000001387 19 1 0.000000261 -0.000000208 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060941 RMS 0.000017898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090559 RMS 0.000015518 Search for a saddle point. Step number 18 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 2 8 10 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04333 0.00147 0.01046 0.01218 0.01235 Eigenvalues --- 0.01706 0.01866 0.01966 0.02021 0.02212 Eigenvalues --- 0.02516 0.03068 0.04211 0.04429 0.04556 Eigenvalues --- 0.05532 0.06794 0.08004 0.08535 0.08575 Eigenvalues --- 0.08774 0.10173 0.10523 0.10731 0.10829 Eigenvalues --- 0.10956 0.13727 0.14544 0.15046 0.15466 Eigenvalues --- 0.18014 0.22339 0.26037 0.26358 0.26856 Eigenvalues --- 0.26917 0.27279 0.27942 0.27989 0.28074 Eigenvalues --- 0.35466 0.37350 0.37855 0.39698 0.46661 Eigenvalues --- 0.49587 0.58330 0.63203 0.74205 0.75465 Eigenvalues --- 0.77251 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 -0.75040 -0.20660 0.20316 -0.19090 0.17240 D21 D32 R15 D10 D24 1 0.17044 -0.15771 0.15543 -0.13981 0.12907 RFO step: Lambda0=1.713355933D-08 Lambda=-3.27832286D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176245 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62291 -0.00001 0.00000 0.00005 0.00005 2.62297 R2 2.66857 0.00000 0.00000 -0.00010 -0.00010 2.66847 R3 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79265 -0.00001 0.00000 0.00005 0.00005 2.79270 R5 2.06304 0.00000 0.00000 0.00001 0.00001 2.06304 R6 2.81183 0.00001 0.00000 0.00002 0.00002 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81293 -0.00002 0.00000 -0.00002 -0.00002 2.81291 R9 2.53197 0.00000 0.00000 0.00001 0.00001 2.53199 R10 2.62386 0.00001 0.00000 0.00003 0.00003 2.62389 R11 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R12 3.67326 0.00000 0.00000 -0.00019 -0.00019 3.67307 R13 2.05117 0.00000 0.00000 0.00001 0.00001 2.05118 R14 2.70165 0.00001 0.00000 0.00005 0.00005 2.70170 R15 2.78066 -0.00005 0.00000 0.00001 0.00001 2.78067 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.03958 0.00000 0.00000 0.00001 0.00001 2.03958 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09109 0.00000 0.00000 -0.00008 -0.00008 2.09101 A2 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A3 2.08275 0.00000 0.00000 0.00006 0.00006 2.08281 A4 2.09859 -0.00001 0.00000 -0.00021 -0.00021 2.09838 A5 2.09268 0.00001 0.00000 -0.00002 -0.00002 2.09265 A6 2.03312 0.00000 0.00000 -0.00005 -0.00005 2.03307 A7 2.01063 0.00001 0.00000 0.00008 0.00008 2.01070 A8 2.12002 -0.00001 0.00000 -0.00010 -0.00010 2.11992 A9 2.15253 0.00000 0.00000 0.00002 0.00002 2.15255 A10 2.01241 0.00000 0.00000 -0.00003 -0.00003 2.01237 A11 2.16489 0.00001 0.00000 0.00003 0.00003 2.16492 A12 2.10574 0.00000 0.00000 0.00002 0.00002 2.10575 A13 2.08744 0.00000 0.00000 0.00024 0.00024 2.08768 A14 2.04565 0.00001 0.00000 0.00001 0.00001 2.04566 A15 1.58779 -0.00005 0.00000 -0.00098 -0.00098 1.58681 A16 2.11582 0.00000 0.00000 -0.00025 -0.00025 2.11556 A17 1.69968 0.00004 0.00000 0.00054 0.00054 1.70022 A18 1.66662 0.00000 0.00000 0.00040 0.00040 1.66702 A19 2.06043 0.00001 0.00000 0.00007 0.00007 2.06050 A20 2.09725 -0.00001 0.00000 0.00001 0.00001 2.09726 A21 2.11456 0.00000 0.00000 -0.00007 -0.00007 2.11450 A22 2.24497 0.00000 0.00000 -0.00012 -0.00012 2.24486 A23 2.08122 -0.00009 0.00000 -0.00035 -0.00035 2.08087 A24 2.15455 0.00000 0.00000 -0.00001 -0.00001 2.15454 A25 2.15576 0.00000 0.00000 0.00001 0.00001 2.15577 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97068 D1 0.46883 -0.00001 0.00000 0.00044 0.00044 0.46927 D2 -3.04696 0.00000 0.00000 -0.00044 -0.00044 -3.04740 D3 -2.80871 -0.00001 0.00000 0.00035 0.00035 -2.80836 D4 -0.04131 -0.00001 0.00000 -0.00053 -0.00053 -0.04184 D5 0.00379 -0.00001 0.00000 0.00031 0.00031 0.00410 D6 2.98882 -0.00001 0.00000 0.00040 0.00040 2.98921 D7 -3.00332 0.00000 0.00000 0.00040 0.00040 -3.00292 D8 -0.01829 0.00000 0.00000 0.00049 0.00049 -0.01780 D9 -0.41095 0.00001 0.00000 -0.00181 -0.00181 -0.41277 D10 2.72600 0.00000 0.00000 -0.00198 -0.00198 2.72402 D11 3.09252 0.00000 0.00000 -0.00097 -0.00097 3.09155 D12 -0.05371 0.00000 0.00000 -0.00114 -0.00114 -0.05485 D13 -0.07544 0.00000 0.00000 0.00229 0.00229 -0.07314 D14 3.04763 0.00000 0.00000 0.00283 0.00283 3.05046 D15 3.07089 0.00001 0.00000 0.00247 0.00247 3.07336 D16 -0.08923 0.00000 0.00000 0.00301 0.00301 -0.08622 D17 -3.13605 0.00001 0.00000 0.00032 0.00032 -3.13573 D18 -0.00773 0.00000 0.00000 0.00025 0.00025 -0.00748 D19 0.00052 0.00000 0.00000 0.00013 0.00013 0.00065 D20 3.12884 0.00000 0.00000 0.00007 0.00007 3.12891 D21 0.53645 -0.00001 0.00000 -0.00163 -0.00163 0.53482 D22 -2.87989 0.00000 0.00000 -0.00166 -0.00166 -2.88155 D23 -1.19250 -0.00003 0.00000 -0.00171 -0.00171 -1.19421 D24 -2.58730 -0.00001 0.00000 -0.00215 -0.00215 -2.58944 D25 0.27954 0.00000 0.00000 -0.00218 -0.00218 0.27737 D26 1.96694 -0.00002 0.00000 -0.00223 -0.00223 1.96471 D27 3.13339 0.00000 0.00000 -0.00003 -0.00003 3.13335 D28 -0.01139 0.00000 0.00000 0.00006 0.00006 -0.01133 D29 -0.02767 0.00000 0.00000 0.00053 0.00053 -0.02714 D30 3.11073 0.00000 0.00000 0.00062 0.00062 3.11135 D31 -0.51224 0.00001 0.00000 0.00022 0.00022 -0.51201 D32 2.78755 0.00001 0.00000 0.00013 0.00013 2.78768 D33 2.91542 0.00000 0.00000 0.00021 0.00021 2.91562 D34 -0.06798 0.00000 0.00000 0.00011 0.00011 -0.06787 D35 1.15203 -0.00002 0.00000 -0.00056 -0.00056 1.15147 D36 -1.83137 -0.00002 0.00000 -0.00065 -0.00065 -1.83202 D37 1.19554 0.00002 0.00000 0.00108 0.00108 1.19662 D38 -0.89928 0.00002 0.00000 0.00094 0.00094 -0.89835 D39 -3.03771 0.00002 0.00000 0.00101 0.00101 -3.03671 D40 1.85630 0.00002 0.00000 -0.00022 -0.00022 1.85608 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006283 0.001800 NO RMS Displacement 0.001763 0.001200 NO Predicted change in Energy=-1.553485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516041 -0.536614 1.714123 2 6 0 0.216832 0.717039 1.198942 3 6 0 -1.015140 0.922080 0.408879 4 6 0 -1.565096 -0.300813 -0.236198 5 6 0 -0.742807 -1.530804 -0.072863 6 6 0 0.026860 -1.694735 1.071115 7 1 0 1.228269 -0.641031 2.535230 8 1 0 0.665449 1.608514 1.641502 9 1 0 -0.971808 -2.374643 -0.726280 10 1 0 0.369925 -2.676770 1.381102 11 8 0 2.790764 0.378012 -0.264158 12 16 0 1.436960 0.356441 -0.723210 13 8 0 0.649584 -0.788324 -1.207742 14 6 0 -2.724460 -0.338290 -0.906812 15 1 0 -3.111424 -1.230646 -1.378147 16 1 0 -3.370792 0.519603 -1.030165 17 6 0 -1.583368 2.132231 0.299391 18 1 0 -2.484771 2.321419 -0.263255 19 1 0 -1.191884 3.017911 0.776013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388014 0.000000 3 C 2.485149 1.477835 0.000000 4 C 2.861903 2.504180 1.487966 0.000000 5 C 2.401339 2.755212 2.514534 1.488528 0.000000 6 C 1.412092 2.422619 2.893448 2.487249 1.388504 7 H 1.091965 2.157087 3.463750 3.949614 3.388065 8 H 2.151550 1.091716 2.194295 3.485200 3.844158 9 H 3.398178 3.831168 3.486954 2.212000 1.091540 10 H 2.170834 3.402140 3.976850 3.464843 2.159958 11 O 3.150317 2.980055 3.903062 4.408527 4.020734 12 S 2.754311 2.305084 2.759414 3.111511 2.955677 13 O 2.935726 2.871502 2.882751 2.467058 1.943703 14 C 4.172467 3.768172 2.498269 1.339870 2.458559 15 H 4.816878 4.638120 3.496012 2.135361 2.721068 16 H 4.873826 4.228351 2.789612 2.136353 3.467983 17 C 3.678549 2.460220 1.341394 2.491364 3.776631 18 H 4.591650 3.465648 2.137693 2.778963 4.232058 19 H 4.053604 2.730818 2.135072 3.489668 4.648986 6 7 8 9 10 6 C 0.000000 7 H 2.167328 0.000000 8 H 3.412417 2.485150 0.000000 9 H 2.165697 4.299209 4.914524 0.000000 10 H 1.085439 2.492589 4.303347 2.516463 0.000000 11 O 3.703836 3.363988 3.108479 4.684829 4.230725 12 S 3.068437 3.414079 2.784740 3.641564 3.842793 13 O 2.530327 3.790305 3.723342 2.318863 3.216605 14 C 3.649917 5.250083 4.666415 2.692789 4.503138 15 H 4.007878 5.873253 5.607484 2.512293 4.671671 16 H 4.567571 5.933841 4.961328 3.771489 5.479413 17 C 4.223039 4.538200 2.670715 4.662394 5.302069 18 H 4.921212 5.513102 3.749696 4.955446 5.986241 19 H 4.876623 4.726505 2.486998 5.602228 5.935888 11 12 13 14 15 11 O 0.000000 12 S 1.429679 0.000000 13 O 2.614449 1.471468 0.000000 14 C 5.598552 4.223005 3.417201 0.000000 15 H 6.218085 4.861644 3.790761 1.080832 0.000000 16 H 6.210603 4.820303 4.231504 1.081176 1.803256 17 C 4.746357 3.649867 3.973307 2.976657 4.056850 18 H 5.622109 4.410519 4.515168 2.746938 3.775294 19 H 4.890042 4.030126 4.670515 4.055215 5.135686 16 17 18 19 16 H 0.000000 17 C 2.750122 0.000000 18 H 2.149355 1.079301 0.000000 19 H 3.775111 1.079285 1.799093 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 0.571642 -0.376336 1.729697 2 6 0 0.205190 0.821467 1.131732 3 6 0 -1.051706 0.913793 0.359926 4 6 0 -1.560067 -0.376273 -0.179834 5 6 0 -0.679932 -1.554029 0.052486 6 6 0 0.121113 -1.599090 1.185730 7 1 0 1.305596 -0.388575 2.538121 8 1 0 0.622820 1.761916 1.496403 9 1 0 -0.884965 -2.453188 -0.531409 10 1 0 0.514673 -2.539629 1.558119 11 8 0 2.759215 0.486275 -0.366711 12 16 0 1.398053 0.372152 -0.788842 13 8 0 0.652561 -0.838413 -1.168307 14 6 0 -2.730933 -0.513554 -0.816605 15 1 0 -3.087575 -1.454353 -1.211447 16 1 0 -3.417726 0.304057 -0.986219 17 6 0 -1.676030 2.086766 0.176371 18 1 0 -2.597094 2.194484 -0.375831 19 1 0 -1.314458 3.021502 0.576860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588026 0.9422390 0.8589879 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 347.7625896968 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000678 -0.000075 -0.000271 Ang= 0.08 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) = 0.644062259272E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-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 0.000002406 -0.000017962 -0.000001553 2 6 -0.000012634 0.000015156 0.000012752 3 6 0.000011008 -0.000000096 -0.000016918 4 6 -0.000000486 0.000002275 0.000002980 5 6 -0.000021544 -0.000006413 -0.000000672 6 6 0.000017894 0.000008298 0.000014130 7 1 -0.000000148 -0.000001737 -0.000000262 8 1 0.000004081 0.000001030 -0.000005856 9 1 0.000006295 0.000001887 -0.000004637 10 1 0.000001828 0.000000481 0.000000866 11 8 0.000001943 0.000001972 0.000002282 12 16 0.000005003 0.000005224 0.000011766 13 8 -0.000013033 -0.000010961 -0.000016775 14 6 0.000001519 0.000003061 -0.000002507 15 1 0.000000066 0.000000172 -0.000000505 16 1 -0.000000695 -0.000000640 0.000000982 17 6 -0.000004489 -0.000001992 0.000004594 18 1 0.000000908 0.000000342 -0.000000768 19 1 0.000000078 -0.000000096 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021544 RMS 0.000007683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026746 RMS 0.000004722 Search for a saddle point. Step number 19 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 2 8 10 11 12 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04446 0.00205 0.01039 0.01151 0.01255 Eigenvalues --- 0.01719 0.01882 0.01936 0.02001 0.02169 Eigenvalues --- 0.02474 0.02998 0.04198 0.04430 0.04567 Eigenvalues --- 0.05717 0.06939 0.08048 0.08536 0.08573 Eigenvalues --- 0.08780 0.10169 0.10524 0.10731 0.10830 Eigenvalues --- 0.10955 0.13730 0.14580 0.15046 0.15468 Eigenvalues --- 0.18013 0.22435 0.26037 0.26358 0.26856 Eigenvalues --- 0.26917 0.27280 0.27942 0.27991 0.28075 Eigenvalues --- 0.35182 0.37346 0.37846 0.39694 0.46635 Eigenvalues --- 0.49570 0.58298 0.63202 0.74220 0.75466 Eigenvalues --- 0.77250 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 -0.74359 -0.21100 0.21081 -0.19472 0.17925 D21 D32 R15 D10 R2 1 0.17723 -0.15585 0.15380 -0.14190 -0.12395 RFO step: Lambda0=4.366992878D-14 Lambda=-1.23262204D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012564 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62297 0.00001 0.00000 0.00004 0.00004 2.62300 R2 2.66847 -0.00001 0.00000 -0.00004 -0.00004 2.66842 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62389 0.00002 0.00000 0.00004 0.00004 2.62393 R11 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R12 3.67307 0.00000 0.00000 -0.00010 -0.00010 3.67296 R13 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R14 2.70170 0.00000 0.00000 0.00001 0.00001 2.70172 R15 2.78067 0.00001 0.00000 0.00005 0.00005 2.78072 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A2 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08282 A4 2.09838 0.00000 0.00000 -0.00001 -0.00001 2.09836 A5 2.09265 0.00000 0.00000 0.00002 0.00002 2.09267 A6 2.03307 0.00000 0.00000 0.00002 0.00002 2.03309 A7 2.01070 0.00000 0.00000 0.00002 0.00002 2.01072 A8 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A9 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A12 2.10575 0.00000 0.00000 0.00001 0.00001 2.10577 A13 2.08768 0.00000 0.00000 0.00001 0.00001 2.08769 A14 2.04566 0.00000 0.00000 0.00003 0.00003 2.04569 A15 1.58681 0.00000 0.00000 -0.00007 -0.00007 1.58674 A16 2.11556 0.00000 0.00000 0.00000 0.00000 2.11556 A17 1.70022 0.00000 0.00000 0.00006 0.00006 1.70028 A18 1.66702 0.00000 0.00000 -0.00011 -0.00011 1.66692 A19 2.06050 0.00000 0.00000 0.00002 0.00002 2.06052 A20 2.09726 0.00000 0.00000 0.00000 0.00000 2.09726 A21 2.11450 0.00000 0.00000 -0.00001 -0.00001 2.11448 A22 2.24486 0.00001 0.00000 -0.00002 -0.00002 2.24484 A23 2.08087 -0.00003 0.00000 -0.00010 -0.00010 2.08077 A24 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A25 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 0.46927 0.00000 0.00000 0.00001 0.00001 0.46928 D2 -3.04740 0.00000 0.00000 0.00008 0.00008 -3.04732 D3 -2.80836 0.00000 0.00000 0.00002 0.00002 -2.80834 D4 -0.04184 0.00000 0.00000 0.00009 0.00009 -0.04175 D5 0.00410 0.00000 0.00000 -0.00003 -0.00003 0.00407 D6 2.98921 0.00000 0.00000 -0.00003 -0.00003 2.98919 D7 -3.00292 0.00000 0.00000 -0.00003 -0.00003 -3.00295 D8 -0.01780 0.00000 0.00000 -0.00003 -0.00003 -0.01784 D9 -0.41277 0.00000 0.00000 -0.00003 -0.00003 -0.41280 D10 2.72402 0.00000 0.00000 -0.00014 -0.00014 2.72388 D11 3.09155 0.00000 0.00000 -0.00010 -0.00010 3.09145 D12 -0.05485 -0.00001 0.00000 -0.00021 -0.00021 -0.05506 D13 -0.07314 0.00000 0.00000 0.00006 0.00006 -0.07309 D14 3.05046 0.00000 0.00000 0.00017 0.00017 3.05063 D15 3.07336 0.00000 0.00000 0.00017 0.00017 3.07352 D16 -0.08622 0.00000 0.00000 0.00028 0.00028 -0.08594 D17 -3.13573 0.00000 0.00000 0.00002 0.00002 -3.13571 D18 -0.00748 0.00000 0.00000 0.00006 0.00006 -0.00742 D19 0.00065 0.00000 0.00000 -0.00010 -0.00010 0.00056 D20 3.12891 0.00000 0.00000 -0.00006 -0.00006 3.12885 D21 0.53482 0.00000 0.00000 -0.00008 -0.00008 0.53475 D22 -2.88155 0.00000 0.00000 0.00005 0.00005 -2.88150 D23 -1.19421 0.00000 0.00000 -0.00010 -0.00010 -1.19431 D24 -2.58944 0.00000 0.00000 -0.00018 -0.00018 -2.58963 D25 0.27737 0.00000 0.00000 -0.00005 -0.00005 0.27731 D26 1.96471 0.00000 0.00000 -0.00021 -0.00021 1.96450 D27 3.13335 0.00000 0.00000 -0.00005 -0.00005 3.13330 D28 -0.01133 0.00000 0.00000 -0.00008 -0.00008 -0.01141 D29 -0.02714 0.00000 0.00000 0.00006 0.00006 -0.02708 D30 3.11135 0.00000 0.00000 0.00004 0.00004 3.11139 D31 -0.51201 0.00000 0.00000 0.00006 0.00006 -0.51196 D32 2.78768 0.00000 0.00000 0.00005 0.00005 2.78773 D33 2.91562 0.00000 0.00000 -0.00008 -0.00008 2.91554 D34 -0.06787 0.00000 0.00000 -0.00009 -0.00009 -0.06796 D35 1.15147 0.00000 0.00000 0.00001 0.00001 1.15148 D36 -1.83202 0.00000 0.00000 0.00001 0.00001 -1.83201 D37 1.19662 0.00000 0.00000 0.00018 0.00018 1.19680 D38 -0.89835 0.00000 0.00000 0.00018 0.00018 -0.89817 D39 -3.03671 0.00000 0.00000 0.00019 0.00019 -3.03652 D40 1.85608 0.00000 0.00000 -0.00014 -0.00014 1.85594 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-6.163089D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,7) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,13) 1.9437 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0854 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4297 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4715 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.806 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4022 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3364 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2281 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9002 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4865 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2047 -DE/DX = 0.0 ! ! A8 A(2,3,17) 121.4625 -DE/DX = 0.0 ! ! A9 A(4,3,17) 123.3321 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3004 -DE/DX = 0.0 ! ! A11 A(3,4,14) 124.0407 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.6508 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6154 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.2077 -DE/DX = 0.0 ! ! A15 A(4,5,13) 90.9177 -DE/DX = 0.0 ! ! A16 A(6,5,9) 121.2129 -DE/DX = 0.0 ! ! A17 A(6,5,13) 97.4153 -DE/DX = 0.0 ! ! A18 A(9,5,13) 95.5134 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.058 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.1642 -DE/DX = 0.0 ! ! A21 A(5,6,10) 121.1517 -DE/DX = 0.0 ! ! A22 A(11,12,13) 128.6209 -DE/DX = 0.0 ! ! A23 A(5,13,12) 119.225 -DE/DX = 0.0 ! ! A24 A(4,14,15) 123.4458 -DE/DX = 0.0 ! ! A25 A(4,14,16) 123.5166 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0374 -DE/DX = 0.0 ! ! A27 A(3,17,18) 123.6746 -DE/DX = 0.0 ! ! A28 A(3,17,19) 123.4101 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9114 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 26.8871 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.6033 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -160.9069 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -2.3972 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.235 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 171.2693 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -172.0544 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -1.02 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.6499 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 156.0747 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 177.1328 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -3.1426 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.1908 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 174.7786 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 176.0904 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -4.9402 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -179.6643 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -0.4286 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 0.0374 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) 179.2731 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 30.643 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -165.1008 -DE/DX = 0.0 ! ! D23 D(3,4,5,13) -68.4233 -DE/DX = 0.0 ! ! D24 D(14,4,5,6) -148.3643 -DE/DX = 0.0 ! ! D25 D(14,4,5,9) 15.8919 -DE/DX = 0.0 ! ! D26 D(14,4,5,13) 112.5693 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 179.5279 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -0.6494 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -1.5552 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 178.2675 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.3363 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 159.7222 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 167.0528 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -3.8887 -DE/DX = 0.0 ! ! D35 D(13,5,6,1) 65.9746 -DE/DX = 0.0 ! ! D36 D(13,5,6,10) -104.9669 -DE/DX = 0.0 ! ! D37 D(4,5,13,12) 68.5611 -DE/DX = 0.0 ! ! D38 D(6,5,13,12) -51.4714 -DE/DX = 0.0 ! ! D39 D(9,5,13,12) -173.9906 -DE/DX = 0.0 ! ! D40 D(11,12,13,5) 106.3454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516041 -0.536614 1.714123 2 6 0 0.216832 0.717039 1.198942 3 6 0 -1.015140 0.922080 0.408879 4 6 0 -1.565096 -0.300813 -0.236198 5 6 0 -0.742807 -1.530804 -0.072863 6 6 0 0.026860 -1.694735 1.071115 7 1 0 1.228269 -0.641031 2.535230 8 1 0 0.665449 1.608514 1.641502 9 1 0 -0.971808 -2.374643 -0.726280 10 1 0 0.369925 -2.676770 1.381102 11 8 0 2.790764 0.378012 -0.264158 12 16 0 1.436960 0.356441 -0.723210 13 8 0 0.649584 -0.788324 -1.207742 14 6 0 -2.724460 -0.338290 -0.906812 15 1 0 -3.111424 -1.230646 -1.378147 16 1 0 -3.370792 0.519603 -1.030165 17 6 0 -1.583368 2.132231 0.299391 18 1 0 -2.484771 2.321419 -0.263255 19 1 0 -1.191884 3.017911 0.776013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388014 0.000000 3 C 2.485149 1.477835 0.000000 4 C 2.861903 2.504180 1.487966 0.000000 5 C 2.401339 2.755212 2.514534 1.488528 0.000000 6 C 1.412092 2.422619 2.893448 2.487249 1.388504 7 H 1.091965 2.157087 3.463750 3.949614 3.388065 8 H 2.151550 1.091716 2.194295 3.485200 3.844158 9 H 3.398178 3.831168 3.486954 2.212000 1.091540 10 H 2.170834 3.402140 3.976850 3.464843 2.159958 11 O 3.150317 2.980055 3.903062 4.408527 4.020734 12 S 2.754311 2.305084 2.759414 3.111511 2.955677 13 O 2.935726 2.871502 2.882751 2.467058 1.943703 14 C 4.172467 3.768172 2.498269 1.339870 2.458559 15 H 4.816878 4.638120 3.496012 2.135361 2.721068 16 H 4.873826 4.228351 2.789612 2.136353 3.467983 17 C 3.678549 2.460220 1.341394 2.491364 3.776631 18 H 4.591650 3.465648 2.137693 2.778963 4.232058 19 H 4.053604 2.730818 2.135072 3.489668 4.648986 6 7 8 9 10 6 C 0.000000 7 H 2.167328 0.000000 8 H 3.412417 2.485150 0.000000 9 H 2.165697 4.299209 4.914524 0.000000 10 H 1.085439 2.492589 4.303347 2.516463 0.000000 11 O 3.703836 3.363988 3.108479 4.684829 4.230725 12 S 3.068437 3.414079 2.784740 3.641564 3.842793 13 O 2.530327 3.790305 3.723342 2.318863 3.216605 14 C 3.649917 5.250083 4.666415 2.692789 4.503138 15 H 4.007878 5.873253 5.607484 2.512293 4.671671 16 H 4.567571 5.933841 4.961328 3.771489 5.479413 17 C 4.223039 4.538200 2.670715 4.662394 5.302069 18 H 4.921212 5.513102 3.749696 4.955446 5.986241 19 H 4.876623 4.726505 2.486998 5.602228 5.935888 11 12 13 14 15 11 O 0.000000 12 S 1.429679 0.000000 13 O 2.614449 1.471468 0.000000 14 C 5.598552 4.223005 3.417201 0.000000 15 H 6.218085 4.861644 3.790761 1.080832 0.000000 16 H 6.210603 4.820303 4.231504 1.081176 1.803256 17 C 4.746357 3.649867 3.973307 2.976657 4.056850 18 H 5.622109 4.410519 4.515168 2.746938 3.775294 19 H 4.890042 4.030126 4.670515 4.055215 5.135686 16 17 18 19 16 H 0.000000 17 C 2.750122 0.000000 18 H 2.149355 1.079301 0.000000 19 H 3.775111 1.079285 1.799093 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 0.571642 -0.376336 1.729697 2 6 0 0.205190 0.821467 1.131732 3 6 0 -1.051706 0.913793 0.359926 4 6 0 -1.560067 -0.376273 -0.179834 5 6 0 -0.679932 -1.554029 0.052486 6 6 0 0.121113 -1.599090 1.185730 7 1 0 1.305596 -0.388575 2.538121 8 1 0 0.622820 1.761916 1.496403 9 1 0 -0.884965 -2.453188 -0.531409 10 1 0 0.514673 -2.539629 1.558119 11 8 0 2.759215 0.486275 -0.366711 12 16 0 1.398053 0.372152 -0.788842 13 8 0 0.652561 -0.838413 -1.168307 14 6 0 -2.730933 -0.513554 -0.816605 15 1 0 -3.087575 -1.454353 -1.211447 16 1 0 -3.417726 0.304057 -0.986219 17 6 0 -1.676030 2.086766 0.176371 18 1 0 -2.597094 2.194484 -0.375831 19 1 0 -1.314458 3.021502 0.576860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588026 0.9422390 0.8589879 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49411 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02437 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.13043 -0.26548 -0.16747 0.38708 -0.13410 2 1PX -0.01132 0.06619 0.03451 -0.02425 0.00239 3 1PY 0.01381 0.00091 -0.01111 -0.04452 -0.13034 4 1PZ -0.05632 0.08341 0.03587 -0.05446 0.00740 5 2 C 1S 0.14399 -0.26342 -0.17424 0.14105 -0.34809 6 1PX 0.01456 0.06250 0.03114 0.09303 0.05650 7 1PY -0.04760 0.08561 0.03549 -0.13506 -0.03349 8 1PZ -0.03498 0.02215 -0.00339 0.08527 0.01378 9 3 C 1S 0.09588 -0.31217 -0.20569 -0.29257 -0.33516 10 1PX 0.03571 -0.02282 0.00693 0.14011 -0.05904 11 1PY -0.02633 0.06634 0.01800 -0.06312 -0.17926 12 1PZ 0.00353 -0.00077 -0.00963 0.08624 -0.06570 13 4 C 1S 0.07715 -0.33122 -0.20277 -0.31858 0.28878 14 1PX 0.03658 -0.05967 0.00519 0.13756 -0.07035 15 1PY 0.00482 -0.00397 -0.01201 -0.09003 -0.19269 16 1PZ 0.01454 -0.03319 -0.02214 0.06770 -0.07202 17 5 C 1S 0.08922 -0.31022 -0.14160 0.10936 0.37106 18 1PX 0.02673 -0.01370 0.03190 0.12447 -0.05113 19 1PY 0.03926 -0.09043 -0.02803 -0.04175 0.01022 20 1PZ 0.01722 -0.04573 -0.04843 0.11697 -0.00383 21 6 C 1S 0.10119 -0.27315 -0.14404 0.35313 0.16288 22 1PX 0.00172 0.03620 0.02180 0.02676 -0.07560 23 1PY 0.04797 -0.09258 -0.04755 0.08847 -0.04912 24 1PZ -0.02353 0.05758 0.00838 0.00739 -0.09757 25 7 H 1S 0.03842 -0.07348 -0.05425 0.14773 -0.05683 26 8 H 1S 0.04677 -0.07390 -0.06398 0.03667 -0.16197 27 9 H 1S 0.02156 -0.09746 -0.04475 0.02227 0.17205 28 10 H 1S 0.02614 -0.07596 -0.04270 0.13015 0.06584 29 11 O 1S 0.46270 0.40685 -0.38592 -0.02772 0.07629 30 1PX -0.25082 -0.14054 0.09905 0.01002 -0.00909 31 1PY -0.04848 -0.00707 -0.02095 0.00249 -0.00684 32 1PZ -0.07111 -0.05441 0.01867 0.01520 -0.01370 33 12 S 1S 0.60944 0.10617 0.09998 -0.04456 -0.02017 34 1PX 0.12715 0.26906 -0.26941 -0.00178 0.05261 35 1PY -0.16401 0.07767 -0.24159 0.01684 -0.02018 36 1PZ 0.06213 0.02622 -0.14686 0.04497 -0.02513 37 1D 0 -0.04557 -0.01299 -0.01206 0.00824 -0.00665 38 1D+1 0.04296 0.02580 -0.00205 -0.00744 0.00662 39 1D-1 0.02215 -0.00053 0.02334 -0.00652 -0.00421 40 1D+2 0.03779 0.04198 -0.05626 -0.00151 0.00712 41 1D-2 0.05141 -0.00479 0.04213 -0.00733 0.00320 42 13 O 1S 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1PY 0.12106 0.02033 -0.09782 -0.09382 0.15078 24 1PZ 0.15140 0.15804 -0.14992 -0.04463 0.01542 25 7 H 1S 0.15103 0.17472 -0.01381 -0.11608 0.17400 26 8 H 1S 0.11843 -0.10620 0.24489 0.03027 -0.06848 27 9 H 1S -0.14887 -0.08232 0.24118 -0.00360 0.06488 28 10 H 1S -0.12286 0.19089 -0.04571 0.08858 -0.18385 29 11 O 1S -0.07644 0.00482 0.03295 -0.46373 -0.18797 30 1PX -0.00413 0.01110 0.01149 -0.22391 -0.10926 31 1PY 0.00240 -0.01337 0.00990 -0.00803 -0.01130 32 1PZ 0.01257 -0.01124 0.02395 -0.05706 -0.02905 33 12 S 1S 0.03618 -0.02964 -0.05048 0.48303 0.18342 34 1PX -0.03570 0.03717 0.00154 -0.07596 -0.00604 35 1PY 0.00524 -0.05082 0.02050 0.04412 0.00632 36 1PZ 0.02392 -0.05018 0.04850 0.00855 -0.00188 37 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00292 38 1D+1 -0.00347 0.00692 -0.00344 -0.00859 0.00190 39 1D-1 0.00463 0.00404 -0.00196 0.00152 -0.00405 40 1D+2 -0.00693 -0.00902 -0.00030 -0.01230 0.00127 41 1D-2 -0.00057 0.00460 -0.00454 -0.00297 0.00176 42 13 O 1S -0.03826 0.04949 0.10107 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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 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838672 Mulliken charges: 1 1 C 0.003156 2 C -0.349700 3 C 0.099451 4 C -0.008101 5 C 0.122869 6 C -0.353744 7 H 0.146557 8 H 0.171410 9 H 0.145129 10 H 0.172579 11 O -0.628686 12 S 1.189867 13 O -0.624157 14 C -0.327584 15 H 0.158192 16 H 0.160331 17 C -0.400792 18 H 0.161897 19 H 0.161328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149713 2 C -0.178290 3 C 0.099451 4 C -0.008101 5 C 0.267998 6 C -0.181166 11 O -0.628686 12 S 1.189867 13 O -0.624157 14 C -0.009061 17 C -0.077567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4730 Y= 0.3391 Z= 0.0814 Tot= 2.4975 N-N= 3.477625896968D+02 E-N=-6.237528396254D+02 KE=-3.449013638288D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170735 -0.928012 2 O -1.109364 -1.039657 3 O -1.070094 -0.910576 4 O -1.018430 -1.022804 5 O -0.994989 -1.003383 6 O -0.902399 -0.909157 7 O -0.850850 -0.862409 8 O -0.774919 -0.775785 9 O -0.749829 -0.639440 10 O -0.719563 -0.713605 11 O -0.636352 -0.628317 12 O -0.612122 -0.580058 13 O -0.603502 -0.608303 14 O -0.586160 -0.493946 15 O -0.547638 -0.401865 16 O -0.543860 -0.468371 17 O -0.528222 -0.520673 18 O -0.521176 -0.435079 19 O -0.514939 -0.520568 20 O -0.494114 -0.478176 21 O -0.473590 -0.384961 22 O -0.457188 -0.441298 23 O -0.444286 -0.383643 24 O -0.437592 -0.394376 25 O -0.426631 -0.333338 26 O -0.405888 -0.387275 27 O -0.375553 -0.363662 28 O -0.350529 -0.278886 29 O -0.314148 -0.337444 30 V -0.032861 -0.297181 31 V -0.015018 -0.161504 32 V 0.014974 -0.156443 33 V 0.024365 -0.268605 34 V 0.047550 -0.207664 35 V 0.079103 -0.202460 36 V 0.097069 -0.079996 37 V 0.130781 -0.220404 38 V 0.134651 -0.223535 39 V 0.148247 -0.239204 40 V 0.163241 -0.183422 41 V 0.169341 -0.213328 42 V 0.184624 -0.243090 43 V 0.193208 -0.210238 44 V 0.202725 -0.185525 45 V 0.207500 -0.241328 46 V 0.209043 -0.240913 47 V 0.211132 -0.227793 48 V 0.215972 -0.239471 49 V 0.219400 -0.240654 50 V 0.221916 -0.234869 51 V 0.226231 -0.247094 52 V 0.233680 -0.249050 53 V 0.269972 -0.070478 54 V 0.280104 -0.125985 55 V 0.285791 -0.105891 56 V 0.291398 -0.109246 57 V 0.322464 -0.042686 Total kinetic energy from orbitals=-3.449013638288D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C8H8O2S1|ZWL115|26-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.5160414772, -0.5366137875,1.7141228824|C,0.2168324969,0.7170389101,1.1989422477|C, -1.0151397135,0.9220797161,0.4088793635|C,-1.5650961204,-0.3008129836, -0.2361979709|C,-0.7428066489,-1.5308042962,-0.0728625014|C,0.02685998 89,-1.6947350999,1.0711145502|H,1.2282685921,-0.6410311906,2.535230457 3|H,0.6654488104,1.6085137899,1.6415021544|H,-0.9718080116,-2.37464303 53,-0.7262804532|H,0.3699245826,-2.6767696985,1.3811017411|O,2.7907644 93,0.3780119376,-0.2641578106|S,1.4369599407,0.3564406254,-0.723209881 3|O,0.6495840663,-0.7883239904,-1.2077422657|C,-2.7244595298,-0.338289 804,-0.9068121947|H,-3.1114236751,-1.2306457118,-1.3781471228|H,-3.370 7918695,0.519602625,-1.0301651142|C,-1.5833681121,2.1322310427,0.29939 10285|H,-2.4847714068,2.3214189805,-0.2632546171|H,-1.1918843602,3.017 9109705,0.7760125068||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406| RMSD=7.346e-009|RMSF=7.683e-006|Dipole=-0.9667887,0.174317,0.0206012|P G=C01 [X(C8H8O2S1)]||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:53:13 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5160414772,-0.5366137875,1.7141228824 C,0,0.2168324969,0.7170389101,1.1989422477 C,0,-1.0151397135,0.9220797161,0.4088793635 C,0,-1.5650961204,-0.3008129836,-0.2361979709 C,0,-0.7428066489,-1.5308042962,-0.0728625014 C,0,0.0268599889,-1.6947350999,1.0711145502 H,0,1.2282685921,-0.6410311906,2.5352304573 H,0,0.6654488104,1.6085137899,1.6415021544 H,0,-0.9718080116,-2.3746430353,-0.7262804532 H,0,0.3699245826,-2.6767696985,1.3811017411 O,0,2.790764493,0.3780119376,-0.2641578106 S,0,1.4369599407,0.3564406254,-0.7232098813 O,0,0.6495840663,-0.7883239904,-1.2077422657 C,0,-2.7244595298,-0.338289804,-0.9068121947 H,0,-3.1114236751,-1.2306457118,-1.3781471228 H,0,-3.3707918695,0.519602625,-1.0301651142 C,0,-1.5833681121,2.1322310427,0.2993910285 H,0,-2.4847714068,2.3214189805,-0.2632546171 H,0,-1.1918843602,3.0179109705,0.7760125068 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3399 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.9437 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4297 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4715 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0793 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.806 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.4022 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.3364 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2281 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9002 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.4865 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2047 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 121.4625 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 123.3321 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.3004 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 124.0407 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.6508 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6154 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.2077 calculate D2E/DX2 analytically ! ! A15 A(4,5,13) 90.9177 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 121.2129 calculate D2E/DX2 analytically ! ! A17 A(6,5,13) 97.4153 calculate D2E/DX2 analytically ! ! A18 A(9,5,13) 95.5134 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.058 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.1642 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 121.1517 calculate D2E/DX2 analytically ! ! A22 A(11,12,13) 128.6209 calculate D2E/DX2 analytically ! ! A23 A(5,13,12) 119.225 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 123.4458 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 123.5166 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0374 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.6746 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 123.4101 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.9114 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 26.8871 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -174.6033 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -160.9069 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -2.3972 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.235 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 171.2693 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -172.0544 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -1.02 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -23.6499 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 156.0747 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 177.1328 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -3.1426 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -4.1908 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 174.7786 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 176.0904 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -4.9402 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -179.6643 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -0.4286 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 0.0374 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) 179.2731 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 30.643 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -165.1008 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,13) -68.4233 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,6) -148.3643 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,9) 15.8919 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,13) 112.5693 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 179.5279 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -0.6494 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -1.5552 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 178.2675 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -29.3363 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 159.7222 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 167.0528 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -3.8887 calculate D2E/DX2 analytically ! ! D35 D(13,5,6,1) 65.9746 calculate D2E/DX2 analytically ! ! D36 D(13,5,6,10) -104.9669 calculate D2E/DX2 analytically ! ! D37 D(4,5,13,12) 68.5611 calculate D2E/DX2 analytically ! ! D38 D(6,5,13,12) -51.4714 calculate D2E/DX2 analytically ! ! D39 D(9,5,13,12) -173.9906 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,5) 106.3454 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 0.516041 -0.536614 1.714123 2 6 0 0.216832 0.717039 1.198942 3 6 0 -1.015140 0.922080 0.408879 4 6 0 -1.565096 -0.300813 -0.236198 5 6 0 -0.742807 -1.530804 -0.072863 6 6 0 0.026860 -1.694735 1.071115 7 1 0 1.228269 -0.641031 2.535230 8 1 0 0.665449 1.608514 1.641502 9 1 0 -0.971808 -2.374643 -0.726280 10 1 0 0.369925 -2.676770 1.381102 11 8 0 2.790764 0.378012 -0.264158 12 16 0 1.436960 0.356441 -0.723210 13 8 0 0.649584 -0.788324 -1.207742 14 6 0 -2.724460 -0.338290 -0.906812 15 1 0 -3.111424 -1.230646 -1.378147 16 1 0 -3.370792 0.519603 -1.030165 17 6 0 -1.583368 2.132231 0.299391 18 1 0 -2.484771 2.321419 -0.263255 19 1 0 -1.191884 3.017911 0.776013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388014 0.000000 3 C 2.485149 1.477835 0.000000 4 C 2.861903 2.504180 1.487966 0.000000 5 C 2.401339 2.755212 2.514534 1.488528 0.000000 6 C 1.412092 2.422619 2.893448 2.487249 1.388504 7 H 1.091965 2.157087 3.463750 3.949614 3.388065 8 H 2.151550 1.091716 2.194295 3.485200 3.844158 9 H 3.398178 3.831168 3.486954 2.212000 1.091540 10 H 2.170834 3.402140 3.976850 3.464843 2.159958 11 O 3.150317 2.980055 3.903062 4.408527 4.020734 12 S 2.754311 2.305084 2.759414 3.111511 2.955677 13 O 2.935726 2.871502 2.882751 2.467058 1.943703 14 C 4.172467 3.768172 2.498269 1.339870 2.458559 15 H 4.816878 4.638120 3.496012 2.135361 2.721068 16 H 4.873826 4.228351 2.789612 2.136353 3.467983 17 C 3.678549 2.460220 1.341394 2.491364 3.776631 18 H 4.591650 3.465648 2.137693 2.778963 4.232058 19 H 4.053604 2.730818 2.135072 3.489668 4.648986 6 7 8 9 10 6 C 0.000000 7 H 2.167328 0.000000 8 H 3.412417 2.485150 0.000000 9 H 2.165697 4.299209 4.914524 0.000000 10 H 1.085439 2.492589 4.303347 2.516463 0.000000 11 O 3.703836 3.363988 3.108479 4.684829 4.230725 12 S 3.068437 3.414079 2.784740 3.641564 3.842793 13 O 2.530327 3.790305 3.723342 2.318863 3.216605 14 C 3.649917 5.250083 4.666415 2.692789 4.503138 15 H 4.007878 5.873253 5.607484 2.512293 4.671671 16 H 4.567571 5.933841 4.961328 3.771489 5.479413 17 C 4.223039 4.538200 2.670715 4.662394 5.302069 18 H 4.921212 5.513102 3.749696 4.955446 5.986241 19 H 4.876623 4.726505 2.486998 5.602228 5.935888 11 12 13 14 15 11 O 0.000000 12 S 1.429679 0.000000 13 O 2.614449 1.471468 0.000000 14 C 5.598552 4.223005 3.417201 0.000000 15 H 6.218085 4.861644 3.790761 1.080832 0.000000 16 H 6.210603 4.820303 4.231504 1.081176 1.803256 17 C 4.746357 3.649867 3.973307 2.976657 4.056850 18 H 5.622109 4.410519 4.515168 2.746938 3.775294 19 H 4.890042 4.030126 4.670515 4.055215 5.135686 16 17 18 19 16 H 0.000000 17 C 2.750122 0.000000 18 H 2.149355 1.079301 0.000000 19 H 3.775111 1.079285 1.799093 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 0.571642 -0.376336 1.729697 2 6 0 0.205190 0.821467 1.131732 3 6 0 -1.051706 0.913793 0.359926 4 6 0 -1.560067 -0.376273 -0.179834 5 6 0 -0.679932 -1.554029 0.052486 6 6 0 0.121113 -1.599090 1.185730 7 1 0 1.305596 -0.388575 2.538121 8 1 0 0.622820 1.761916 1.496403 9 1 0 -0.884965 -2.453188 -0.531409 10 1 0 0.514673 -2.539629 1.558119 11 8 0 2.759215 0.486275 -0.366711 12 16 0 1.398053 0.372152 -0.788842 13 8 0 0.652561 -0.838413 -1.168307 14 6 0 -2.730933 -0.513554 -0.816605 15 1 0 -3.087575 -1.454353 -1.211447 16 1 0 -3.417726 0.304057 -0.986219 17 6 0 -1.676030 2.086766 0.176371 18 1 0 -2.597094 2.194484 -0.375831 19 1 0 -1.314458 3.021502 0.576860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588026 0.9422390 0.8589879 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.080246232392 -0.711172616206 3.268652925614 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.387753683419 1.552348366717 2.138663204479 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 -1.987436616811 1.726819186968 0.680162416105 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 -2.948098523157 -0.711053333656 -0.339836972131 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 -1.284885570185 -2.936688468646 0.099185028435 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 0.228870227873 -3.021842382665 2.240704022907 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.467218496668 -0.734299503072 4.796353272627 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 1.176958475768 3.329538986172 2.827792456268 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 -1.672341922004 -4.635853890852 -1.004217448603 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 0.972590529428 -4.799203789529 2.944418589006 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 O11 Shell 11 SP 6 bf 29 - 32 5.214161105784 0.918925900073 -0.692982859499 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 S12 Shell 12 SPD 6 bf 33 - 41 2.641937783280 0.703264622351 -1.490695665752 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 O13 Shell 13 SP 6 bf 42 - 45 1.233162004495 -1.584370837742 -2.207780201730 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 C14 Shell 14 SP 6 bf 46 - 49 -5.160715247454 -0.970476791219 -1.543159919234 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -5.834671954073 -2.748329148958 -2.289303575595 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 51 - 51 -6.458565447264 0.574584087633 -1.863683475883 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 C17 Shell 17 SP 6 bf 52 - 55 -3.167236961364 3.943416549991 0.333293590484 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 H18 Shell 18 S 6 bf 56 - 56 -4.907796160461 4.146974486096 -0.710217757356 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.483964781056 5.709811248547 1.090107301455 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7625896968 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:\Transition_state\Exercise 3\Second butadiene frag\Endo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.644062259676E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-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 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=2.19D-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=1.83D-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=3.47D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.89D-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 -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49411 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02437 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.13043 -0.26548 -0.16747 0.38708 -0.13410 2 1PX -0.01132 0.06619 0.03451 -0.02425 0.00239 3 1PY 0.01381 0.00091 -0.01111 -0.04452 -0.13034 4 1PZ -0.05632 0.08341 0.03587 -0.05446 0.00740 5 2 C 1S 0.14399 -0.26342 -0.17424 0.14105 -0.34809 6 1PX 0.01456 0.06250 0.03114 0.09303 0.05650 7 1PY -0.04760 0.08561 0.03549 -0.13506 -0.03349 8 1PZ -0.03498 0.02215 -0.00339 0.08527 0.01378 9 3 C 1S 0.09588 -0.31217 -0.20569 -0.29257 -0.33516 10 1PX 0.03571 -0.02282 0.00693 0.14011 -0.05904 11 1PY -0.02633 0.06634 0.01800 -0.06312 -0.17926 12 1PZ 0.00353 -0.00077 -0.00963 0.08624 -0.06570 13 4 C 1S 0.07715 -0.33122 -0.20277 -0.31858 0.28878 14 1PX 0.03658 -0.05967 0.00519 0.13756 -0.07035 15 1PY 0.00482 -0.00397 -0.01201 -0.09003 -0.19269 16 1PZ 0.01454 -0.03319 -0.02214 0.06770 -0.07202 17 5 C 1S 0.08922 -0.31022 -0.14160 0.10936 0.37106 18 1PX 0.02673 -0.01370 0.03190 0.12447 -0.05113 19 1PY 0.03926 -0.09043 -0.02803 -0.04175 0.01022 20 1PZ 0.01722 -0.04573 -0.04843 0.11697 -0.00383 21 6 C 1S 0.10119 -0.27315 -0.14404 0.35313 0.16288 22 1PX 0.00172 0.03620 0.02180 0.02676 -0.07560 23 1PY 0.04797 -0.09258 -0.04755 0.08847 -0.04912 24 1PZ -0.02353 0.05758 0.00838 0.00739 -0.09757 25 7 H 1S 0.03842 -0.07348 -0.05425 0.14773 -0.05683 26 8 H 1S 0.04677 -0.07390 -0.06398 0.03667 -0.16197 27 9 H 1S 0.02156 -0.09746 -0.04475 0.02227 0.17205 28 10 H 1S 0.02614 -0.07596 -0.04270 0.13015 0.06584 29 11 O 1S 0.46270 0.40685 -0.38592 -0.02772 0.07629 30 1PX -0.25082 -0.14054 0.09905 0.01002 -0.00909 31 1PY -0.04848 -0.00707 -0.02095 0.00249 -0.00684 32 1PZ -0.07111 -0.05441 0.01867 0.01520 -0.01370 33 12 S 1S 0.60944 0.10617 0.09998 -0.04456 -0.02017 34 1PX 0.12715 0.26906 -0.26941 -0.00178 0.05261 35 1PY -0.16401 0.07767 -0.24159 0.01684 -0.02018 36 1PZ 0.06213 0.02622 -0.14686 0.04497 -0.02513 37 1D 0 -0.04557 -0.01299 -0.01206 0.00824 -0.00665 38 1D+1 0.04296 0.02580 -0.00205 -0.00744 0.00662 39 1D-1 0.02215 -0.00053 0.02334 -0.00652 -0.00421 40 1D+2 0.03779 0.04198 -0.05626 -0.00151 0.00712 41 1D-2 0.05141 -0.00479 0.04213 -0.00733 0.00320 42 13 O 1S 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1PY 0.12106 0.02033 -0.09782 -0.09382 0.15078 24 1PZ 0.15140 0.15804 -0.14992 -0.04463 0.01542 25 7 H 1S 0.15103 0.17472 -0.01381 -0.11608 0.17400 26 8 H 1S 0.11843 -0.10620 0.24489 0.03027 -0.06848 27 9 H 1S -0.14887 -0.08232 0.24118 -0.00360 0.06488 28 10 H 1S -0.12286 0.19089 -0.04571 0.08858 -0.18385 29 11 O 1S -0.07644 0.00482 0.03295 -0.46373 -0.18797 30 1PX -0.00413 0.01110 0.01149 -0.22391 -0.10926 31 1PY 0.00240 -0.01337 0.00990 -0.00803 -0.01130 32 1PZ 0.01257 -0.01124 0.02395 -0.05706 -0.02905 33 12 S 1S 0.03618 -0.02964 -0.05048 0.48303 0.18342 34 1PX -0.03570 0.03717 0.00154 -0.07596 -0.00604 35 1PY 0.00524 -0.05082 0.02050 0.04412 0.00632 36 1PZ 0.02392 -0.05018 0.04850 0.00855 -0.00188 37 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00292 38 1D+1 -0.00347 0.00692 -0.00344 -0.00859 0.00190 39 1D-1 0.00463 0.00404 -0.00196 0.00152 -0.00405 40 1D+2 -0.00693 -0.00902 -0.00030 -0.01230 0.00127 41 1D-2 -0.00057 0.00460 -0.00454 -0.00297 0.00176 42 13 O 1S -0.03826 0.04949 0.10107 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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 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838672 Mulliken charges: 1 1 C 0.003156 2 C -0.349700 3 C 0.099451 4 C -0.008101 5 C 0.122869 6 C -0.353745 7 H 0.146557 8 H 0.171410 9 H 0.145129 10 H 0.172579 11 O -0.628686 12 S 1.189867 13 O -0.624157 14 C -0.327584 15 H 0.158192 16 H 0.160331 17 C -0.400792 18 H 0.161897 19 H 0.161328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149713 2 C -0.178290 3 C 0.099451 4 C -0.008101 5 C 0.267998 6 C -0.181166 11 O -0.628686 12 S 1.189867 13 O -0.624157 14 C -0.009061 17 C -0.077567 APT charges: 1 1 C 0.309544 2 C -0.612451 3 C 0.219222 4 C -0.023550 5 C 0.339083 6 C -0.744517 7 H 0.163259 8 H 0.185964 9 H 0.145197 10 H 0.217046 11 O -0.762028 12 S 1.275814 13 O -0.566522 14 C -0.397930 15 H 0.215830 16 H 0.166716 17 C -0.519327 18 H 0.170384 19 H 0.218239 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472803 2 C -0.426487 3 C 0.219222 4 C -0.023550 5 C 0.484280 6 C -0.527470 11 O -0.762028 12 S 1.275814 13 O -0.566522 14 C -0.015384 17 C -0.130704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4730 Y= 0.3391 Z= 0.0814 Tot= 2.4975 N-N= 3.477625896968D+02 E-N=-6.237528396416D+02 KE=-3.449013637958D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170735 -0.928012 2 O -1.109364 -1.039657 3 O -1.070094 -0.910576 4 O -1.018430 -1.022804 5 O -0.994989 -1.003383 6 O -0.902399 -0.909157 7 O -0.850850 -0.862409 8 O -0.774919 -0.775785 9 O -0.749829 -0.639440 10 O -0.719563 -0.713605 11 O -0.636352 -0.628317 12 O -0.612122 -0.580058 13 O -0.603502 -0.608303 14 O -0.586160 -0.493946 15 O -0.547638 -0.401865 16 O -0.543860 -0.468371 17 O -0.528222 -0.520673 18 O -0.521176 -0.435079 19 O -0.514939 -0.520568 20 O -0.494114 -0.478176 21 O -0.473590 -0.384961 22 O -0.457188 -0.441298 23 O -0.444286 -0.383643 24 O -0.437592 -0.394376 25 O -0.426631 -0.333338 26 O -0.405888 -0.387275 27 O -0.375553 -0.363662 28 O -0.350529 -0.278886 29 O -0.314148 -0.337444 30 V -0.032861 -0.297181 31 V -0.015018 -0.161504 32 V 0.014974 -0.156443 33 V 0.024365 -0.268605 34 V 0.047550 -0.207664 35 V 0.079103 -0.202460 36 V 0.097069 -0.079996 37 V 0.130781 -0.220404 38 V 0.134651 -0.223535 39 V 0.148247 -0.239204 40 V 0.163241 -0.183422 41 V 0.169341 -0.213328 42 V 0.184624 -0.243090 43 V 0.193208 -0.210238 44 V 0.202725 -0.185525 45 V 0.207500 -0.241328 46 V 0.209043 -0.240913 47 V 0.211132 -0.227793 48 V 0.215972 -0.239471 49 V 0.219400 -0.240654 50 V 0.221916 -0.234869 51 V 0.226231 -0.247094 52 V 0.233680 -0.249050 53 V 0.269972 -0.070478 54 V 0.280104 -0.125985 55 V 0.285791 -0.105891 56 V 0.291398 -0.109246 57 V 0.322464 -0.042686 Total kinetic energy from orbitals=-3.449013637959D+01 Exact polarizability: 120.733 11.412 119.326 18.435 3.484 76.847 Approx polarizability: 95.242 15.574 98.093 20.923 3.370 65.972 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 --- -453.4864 -1.3342 -1.0404 -0.3741 0.2297 0.4982 Low frequencies --- 0.8360 57.3956 91.8829 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2605293 41.3873819 34.4323352 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 -- -453.4864 57.3956 91.8829 Red. masses -- 9.1971 3.7858 7.4134 Frc consts -- 1.1144 0.0073 0.0369 IR Inten -- 35.5162 0.1066 6.8377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 2 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 3 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 4 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 5 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 6 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 7 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 8 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 9 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 10 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 11 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 12 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 13 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 14 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 15 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 16 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 17 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 18 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 19 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 4 5 6 A A A Frequencies -- 145.7882 175.8339 222.9789 Red. masses -- 6.3126 10.7376 5.6719 Frc consts -- 0.0791 0.1956 0.1662 IR Inten -- 4.2272 6.3252 16.5033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 2 6 0.01 0.01 -0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 3 6 -0.04 0.03 -0.05 0.06 0.03 0.00 -0.04 0.09 0.09 4 6 -0.06 0.04 -0.05 0.04 0.02 0.03 0.10 0.08 -0.03 5 6 -0.06 0.04 -0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 6 6 -0.13 0.02 -0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 7 1 -0.08 0.00 -0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 8 1 0.07 0.01 -0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 9 1 -0.06 0.05 -0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 10 1 -0.19 0.01 -0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 11 8 0.09 0.22 0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 12 16 0.14 -0.10 -0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 13 8 0.23 -0.17 0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 14 6 -0.19 0.03 0.18 0.05 0.07 0.01 0.06 0.01 0.06 15 1 -0.26 0.03 0.25 0.00 0.08 0.02 0.14 0.01 -0.01 16 1 -0.24 0.02 0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 17 6 -0.15 0.01 0.17 0.10 0.05 0.01 -0.05 0.07 0.00 18 1 -0.23 0.01 0.30 0.08 0.08 0.06 0.06 0.05 -0.19 19 1 -0.16 -0.01 0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 7 8 9 A A A Frequencies -- 261.7266 307.3126 329.2890 Red. masses -- 4.4665 12.7473 2.6945 Frc consts -- 0.1803 0.7093 0.1721 IR Inten -- 0.1926 57.5039 7.5195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.01 0.17 -0.06 0.03 0.09 -0.02 -0.01 0.05 2 6 0.07 -0.03 -0.03 0.01 0.00 0.01 0.04 0.00 0.02 3 6 0.10 0.00 -0.07 0.00 0.00 0.01 0.06 -0.04 0.01 4 6 0.10 0.00 -0.07 -0.03 0.01 0.03 0.06 -0.03 0.01 5 6 0.07 -0.01 -0.01 0.05 0.05 -0.02 0.04 -0.04 -0.01 6 6 -0.19 -0.01 0.17 0.01 0.04 0.03 0.00 -0.01 0.04 7 1 -0.37 -0.01 0.33 -0.17 0.05 0.19 -0.07 -0.02 0.10 8 1 0.15 -0.04 -0.09 0.06 0.01 -0.08 0.05 0.00 0.01 9 1 0.18 0.00 -0.06 0.05 0.03 0.02 0.06 -0.03 -0.01 10 1 -0.36 -0.02 0.34 -0.05 0.04 0.07 -0.04 -0.01 0.08 11 8 -0.05 -0.06 0.06 0.05 0.35 0.06 0.00 0.03 0.02 12 16 -0.01 0.08 -0.14 0.18 -0.30 0.02 0.03 -0.01 -0.04 13 8 0.03 0.05 -0.11 -0.49 0.25 -0.21 -0.06 0.03 -0.01 14 6 0.04 -0.10 0.08 0.04 -0.16 -0.05 0.01 0.24 0.05 15 1 0.05 -0.15 0.18 0.20 -0.23 -0.03 -0.22 0.37 -0.03 16 1 -0.02 -0.15 0.10 -0.06 -0.27 -0.15 0.18 0.42 0.17 17 6 0.06 0.00 0.11 0.06 0.04 0.05 -0.14 -0.17 -0.10 18 1 0.03 0.05 0.17 0.04 0.10 0.10 -0.15 -0.43 -0.15 19 1 0.06 -0.05 0.23 0.15 0.01 0.03 -0.37 -0.05 -0.19 10 11 12 A A A Frequencies -- 340.1172 402.0464 429.1046 Red. masses -- 11.7534 2.5723 3.0366 Frc consts -- 0.8011 0.2450 0.3294 IR Inten -- 81.9669 0.1840 7.8585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 2 6 0.13 0.06 -0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 3 6 0.15 0.03 -0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 4 6 0.16 -0.01 -0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 5 6 0.00 -0.08 0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 6 6 0.02 0.07 -0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 7 1 -0.17 0.11 0.13 0.25 -0.16 -0.25 -0.12 0.02 0.12 8 1 0.12 0.09 -0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 9 1 -0.02 -0.11 0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 10 1 0.04 0.10 0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 11 8 -0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 -0.01 12 16 -0.18 -0.09 0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 13 8 0.13 0.00 -0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 14 6 0.02 0.05 0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 15 1 -0.19 0.04 0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 16 1 0.12 0.13 0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 17 6 -0.03 -0.03 0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 18 1 -0.09 -0.06 0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 19 1 -0.13 -0.04 0.19 -0.35 0.13 -0.16 0.27 0.08 -0.50 13 14 15 A A A Frequencies -- 454.9079 492.4378 550.1920 Red. masses -- 2.7985 3.6325 3.5547 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3090 3.6330 2.4756 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 4 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 5 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 6 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 7 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 8 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 9 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 10 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 11 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 12 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 13 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 14 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 15 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 16 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 17 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 18 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 19 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 16 17 18 A A A Frequencies -- 599.2447 604.6230 721.5782 Red. masses -- 1.1494 1.4049 3.4743 Frc consts -- 0.2432 0.3026 1.0658 IR Inten -- 6.5012 4.0233 4.1216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.04 -0.03 0.04 0.00 0.00 0.07 2 6 0.04 0.00 -0.06 -0.02 -0.06 0.00 0.03 -0.05 -0.06 3 6 -0.02 0.00 0.04 0.02 0.02 -0.08 -0.18 -0.03 0.26 4 6 0.01 0.01 0.00 0.02 0.04 -0.09 0.16 0.05 -0.26 5 6 -0.04 -0.02 0.03 -0.01 0.03 0.06 -0.05 -0.05 0.01 6 6 0.03 0.00 -0.02 0.05 -0.03 0.03 0.03 0.04 -0.05 7 1 -0.09 0.02 0.07 0.01 0.02 0.06 -0.04 0.00 0.10 8 1 0.12 0.00 -0.14 -0.08 -0.06 0.08 0.23 -0.03 -0.33 9 1 -0.08 -0.03 0.06 -0.10 -0.02 0.16 -0.25 -0.17 0.26 10 1 0.11 0.02 -0.07 0.03 -0.05 -0.01 0.06 0.04 -0.08 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 0.02 14 6 0.01 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 0.04 15 1 0.18 0.06 -0.30 0.22 0.11 -0.47 -0.21 -0.08 0.41 16 1 -0.16 -0.08 0.30 -0.32 -0.12 0.54 0.07 0.03 -0.03 17 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.03 -0.03 18 1 0.31 0.08 -0.51 -0.22 -0.04 0.30 -0.04 0.01 0.02 19 1 -0.30 -0.08 0.45 0.12 0.06 -0.24 0.21 0.10 -0.39 19 20 21 A A A Frequencies -- 783.7348 824.2756 840.9464 Red. masses -- 1.3366 5.2223 3.0404 Frc consts -- 0.4837 2.0905 1.2668 IR Inten -- 115.6996 0.1225 1.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 3 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 4 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 5 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 6 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 7 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 8 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 9 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 10 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 11 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 12 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 14 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 15 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 16 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 17 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 18 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 19 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 22 23 24 A A A Frequencies -- 863.5696 920.2047 945.9428 Red. masses -- 2.6210 1.4091 1.5572 Frc consts -- 1.1516 0.7030 0.8209 IR Inten -- 4.6587 4.4355 7.6751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 2 6 0.02 0.02 0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 3 6 0.01 0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 4 6 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 5 6 -0.01 -0.04 -0.01 -0.03 0.00 0.02 0.01 0.14 0.02 6 6 -0.09 0.02 0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 7 1 0.34 -0.07 -0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 8 1 -0.05 -0.01 0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 9 1 -0.04 -0.12 0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 10 1 0.62 0.09 -0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 11 8 0.14 0.03 0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 12 16 0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 13 8 -0.11 -0.18 -0.10 0.02 0.04 0.01 0.01 0.01 0.00 14 6 -0.01 -0.02 -0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 15 1 -0.07 0.02 -0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 16 1 0.02 0.02 0.05 0.09 0.06 0.08 0.44 0.33 0.29 17 6 0.00 0.03 0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 18 1 -0.02 -0.04 0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 19 1 -0.05 0.06 -0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 25 26 27 A A A Frequencies -- 950.0940 981.8073 988.0898 Red. masses -- 1.5577 1.6256 1.5650 Frc consts -- 0.8285 0.9232 0.9003 IR Inten -- 3.4852 13.3667 44.1893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 2 6 -0.09 -0.07 -0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 3 6 0.04 0.00 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 5 6 0.01 0.02 -0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 6 6 0.01 0.03 -0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 7 1 0.16 0.15 -0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 8 1 -0.19 -0.03 0.00 -0.20 -0.04 0.41 0.21 0.01 -0.28 9 1 -0.14 -0.03 0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 10 1 -0.05 0.03 0.03 0.09 0.03 0.00 0.36 0.04 -0.25 11 8 -0.02 0.00 -0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 12 16 0.00 -0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 13 8 0.01 0.02 0.01 0.05 0.07 0.01 0.02 0.03 0.00 14 6 0.02 -0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 15 1 -0.12 0.06 -0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 16 1 0.14 0.10 0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 17 6 0.12 0.04 0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 18 1 0.07 -0.65 -0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 19 1 -0.42 0.31 -0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 28 29 30 A A A Frequencies -- 1026.0045 1039.1615 1137.3050 Red. masses -- 1.3821 1.3604 1.5415 Frc consts -- 0.8572 0.8655 1.1748 IR Inten -- 50.1849 115.9070 13.2748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.07 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 0.01 -0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 5 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.05 0.05 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 7 1 0.03 -0.01 -0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 8 1 -0.06 0.00 0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 9 1 0.03 0.00 -0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 10 1 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.01 0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 15 1 0.09 0.04 -0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 16 1 0.10 0.04 -0.18 0.30 0.13 -0.57 0.00 0.00 0.01 17 6 0.08 0.02 -0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 18 1 -0.34 -0.08 0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 19 1 -0.33 -0.11 0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 31 32 33 A A A Frequencies -- 1146.7256 1160.5834 1182.5704 Red. masses -- 1.4846 11.1956 1.0784 Frc consts -- 1.1502 8.8849 0.8885 IR Inten -- 40.8626 200.9740 2.6817 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.01 0.00 -0.05 -0.02 -0.02 0.02 -0.01 3 6 0.07 0.03 0.05 0.02 0.01 0.01 0.04 0.03 0.03 4 6 -0.02 0.10 0.00 -0.02 0.04 0.02 0.00 -0.03 0.00 5 6 -0.01 -0.07 -0.05 0.09 0.00 -0.05 -0.02 -0.01 -0.02 6 6 0.01 0.00 0.03 -0.03 -0.01 0.00 0.00 -0.02 0.01 7 1 0.01 0.49 0.00 -0.01 0.23 0.01 0.05 0.70 -0.01 8 1 0.15 -0.18 0.12 0.08 -0.17 0.26 0.15 -0.10 0.13 9 1 -0.30 0.16 -0.28 -0.33 0.07 0.00 0.15 -0.14 0.11 10 1 0.33 0.28 0.39 0.23 0.21 0.28 -0.31 -0.32 -0.43 11 8 -0.04 0.00 -0.01 0.53 0.05 0.16 0.00 0.00 0.00 12 16 0.02 0.01 0.01 -0.33 -0.14 -0.11 0.00 0.00 0.00 13 8 0.00 -0.01 -0.01 0.11 0.21 0.08 0.00 0.00 0.00 14 6 -0.01 -0.05 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.00 15 1 -0.20 0.07 -0.09 -0.10 0.04 -0.04 0.01 -0.01 0.01 16 1 0.08 0.06 0.04 0.01 0.01 -0.03 -0.03 -0.02 -0.02 17 6 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 18 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 19 1 0.16 -0.13 0.07 0.05 -0.06 0.05 0.05 -0.03 0.02 34 35 36 A A A Frequencies -- 1244.5280 1305.5609 1328.9169 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3393 1.2953 IR Inten -- 0.3019 15.3400 17.5492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 -0.05 0.00 0.02 0.01 0.03 2 6 -0.02 -0.02 -0.01 0.07 -0.01 0.05 0.02 0.04 0.00 3 6 0.08 0.04 0.05 -0.02 -0.04 -0.02 -0.07 -0.01 -0.04 4 6 -0.03 0.12 0.02 -0.01 -0.06 -0.01 -0.04 0.07 -0.01 5 6 -0.01 -0.03 -0.02 -0.05 0.08 -0.03 -0.01 -0.02 -0.03 6 6 0.00 -0.02 -0.01 -0.02 -0.04 -0.04 0.00 -0.04 0.01 7 1 -0.01 -0.05 0.00 0.02 0.43 -0.02 0.03 0.01 0.03 8 1 -0.47 0.33 -0.39 -0.11 0.12 -0.10 0.12 -0.05 0.10 9 1 0.43 -0.35 0.32 0.11 -0.07 0.12 0.10 -0.11 0.07 10 1 0.02 -0.01 0.02 0.21 0.21 0.32 0.03 -0.01 0.03 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.02 15 1 -0.14 0.05 -0.05 0.32 -0.18 0.13 0.36 -0.22 0.14 16 1 0.07 0.06 0.05 0.18 0.19 0.13 0.33 0.35 0.25 17 6 -0.02 -0.03 -0.02 0.01 0.00 0.01 0.00 0.03 0.00 18 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 -0.50 -0.10 19 1 0.11 -0.09 0.05 -0.33 0.20 -0.17 0.32 -0.18 0.17 37 38 39 A A A Frequencies -- 1344.2640 1371.2708 1435.2433 Red. masses -- 1.3859 2.4109 4.2099 Frc consts -- 1.4755 2.6710 5.1095 IR Inten -- 5.1567 31.9683 6.5563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 4 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 5 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 6 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 7 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 8 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 9 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 10 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 15 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 16 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 17 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 18 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 19 1 -0.32 0.15 -0.17 -0.39 0.19 -0.20 0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1499.9946 1604.9432 1763.8594 Red. masses -- 10.2223 8.7247 9.9427 Frc consts -- 13.5512 13.2409 18.2256 IR Inten -- 258.6540 48.8402 7.7336 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 3 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 4 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 5 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -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 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 8 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 9 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 10 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 14 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 15 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.08 0.09 0.05 16 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 17 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 18 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 19 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 43 44 45 A A A Frequencies -- 1768.2048 2723.4178 2729.5742 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0621 4.7830 4.8046 IR Inten -- 7.0204 37.1332 41.5624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.05 0.03 -0.04 0.00 0.01 0.01 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 0.00 0.00 0.01 0.01 0.00 0.01 -0.05 0.00 -0.05 8 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 0.06 0.14 0.05 9 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 0.01 0.00 10 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.44 -0.05 -0.23 0.02 -0.08 -0.01 0.00 -0.01 0.00 15 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 0.03 0.06 0.03 16 1 -0.16 0.22 -0.04 -0.48 0.51 -0.13 -0.05 0.05 -0.01 17 6 0.12 -0.21 0.04 -0.01 0.00 0.00 0.06 0.04 0.05 18 1 0.11 -0.01 0.07 0.06 -0.01 0.04 -0.61 0.12 -0.35 19 1 -0.08 -0.10 -0.07 0.02 0.06 0.02 -0.19 -0.60 -0.23 46 47 48 A A A Frequencies -- 2736.1551 2739.2794 2750.0823 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5985 34.8139 135.0674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 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 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 8 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 9 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 10 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 18 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 19 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 49 50 51 A A A Frequencies -- 2769.2495 2780.2974 2790.1363 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4992 217.5150 151.8328 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 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 -0.13 0.00 -0.15 -0.01 0.00 -0.01 -0.03 0.00 -0.03 8 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 -0.05 -0.02 9 1 0.03 0.12 0.08 0.01 0.04 0.02 0.01 0.03 0.02 10 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 -0.02 0.06 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 -0.02 0.00 -0.01 15 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 0.10 0.25 0.11 16 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 0.17 -0.20 0.04 17 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.05 -0.01 18 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 0.53 -0.06 0.32 19 1 0.01 0.02 0.01 0.10 0.26 0.11 -0.22 -0.58 -0.25 ------------------- - 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 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.774041915.375202101.00894 X 0.99861 -0.02361 0.04718 Y 0.02260 0.99950 0.02199 Z -0.04768 -0.02090 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04122 Rotational constants (GHZ): 1.55880 0.94224 0.85899 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.1 (Joules/Mol) 82.43261 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.20 209.76 252.99 320.82 (Kelvin) 376.57 442.15 473.77 489.35 578.45 617.39 654.51 708.51 791.60 862.18 869.92 1038.19 1127.62 1185.95 1209.93 1242.48 1323.97 1361.00 1366.97 1412.60 1421.64 1476.19 1495.12 1636.33 1649.88 1669.82 1701.45 1790.60 1878.41 1912.01 1934.09 1972.95 2064.99 2158.15 2309.15 2537.80 2544.05 3918.39 3927.24 3936.71 3941.21 3956.75 3984.33 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.719 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 27.532 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.620 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 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 0.103230D-43 -43.986196 -101.281959 Total V=0 0.273689D+17 16.437258 37.848185 Vib (Bot) 0.156060D-57 -57.806709 -133.104867 Vib (Bot) 1 0.359895D+01 0.556176 1.280642 Vib (Bot) 2 0.223695D+01 0.349655 0.805111 Vib (Bot) 3 0.139251D+01 0.143800 0.331111 Vib (Bot) 4 0.114390D+01 0.058388 0.134443 Vib (Bot) 5 0.885983D+00 -0.052575 -0.121058 Vib (Bot) 6 0.741485D+00 -0.129898 -0.299100 Vib (Bot) 7 0.616268D+00 -0.210230 -0.484074 Vib (Bot) 8 0.567671D+00 -0.245903 -0.566213 Vib (Bot) 9 0.545904D+00 -0.262884 -0.605312 Vib (Bot) 10 0.442658D+00 -0.353932 -0.814958 Vib (Bot) 11 0.406335D+00 -0.391115 -0.900576 Vib (Bot) 12 0.375466D+00 -0.425429 -0.979587 Vib (Bot) 13 0.335987D+00 -0.473677 -1.090682 Vib (Bot) 14 0.285180D+00 -0.544881 -1.254636 Vib (Bot) 15 0.249373D+00 -0.603150 -1.388804 Vib (Bot) 16 0.245788D+00 -0.609439 -1.403284 Vib (V=0) 0.413756D+03 2.616745 6.025278 Vib (V=0) 1 0.413352D+01 0.616320 1.419129 Vib (V=0) 2 0.279214D+01 0.445938 1.026810 Vib (V=0) 3 0.197956D+01 0.296569 0.682874 Vib (V=0) 4 0.174840D+01 0.242641 0.558702 Vib (V=0) 5 0.151733D+01 0.181081 0.416954 Vib (V=0) 6 0.139432D+01 0.144361 0.332404 Vib (V=0) 7 0.129359D+01 0.111797 0.257422 Vib (V=0) 8 0.125647D+01 0.099153 0.228308 Vib (V=0) 9 0.124028D+01 0.093519 0.215335 Vib (V=0) 10 0.116779D+01 0.067365 0.155115 Vib (V=0) 11 0.114429D+01 0.058536 0.134784 Vib (V=0) 12 0.112528D+01 0.051260 0.118032 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772679D+06 5.887999 13.557619 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002406 -0.000017960 -0.000001553 2 6 -0.000012635 0.000015155 0.000012753 3 6 0.000011009 -0.000000094 -0.000016920 4 6 -0.000000487 0.000002274 0.000002982 5 6 -0.000021544 -0.000006414 -0.000000670 6 6 0.000017893 0.000008298 0.000014129 7 1 -0.000000148 -0.000001737 -0.000000261 8 1 0.000004081 0.000001030 -0.000005856 9 1 0.000006295 0.000001887 -0.000004637 10 1 0.000001828 0.000000481 0.000000866 11 8 0.000001942 0.000001971 0.000002281 12 16 0.000005004 0.000005225 0.000011764 13 8 -0.000013032 -0.000010961 -0.000016775 14 6 0.000001520 0.000003061 -0.000002508 15 1 0.000000065 0.000000171 -0.000000505 16 1 -0.000000695 -0.000000639 0.000000982 17 6 -0.000004490 -0.000001992 0.000004594 18 1 0.000000908 0.000000343 -0.000000767 19 1 0.000000079 -0.000000096 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021544 RMS 0.000007683 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026743 RMS 0.000004722 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 --- -0.06424 0.00216 0.01086 0.01140 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 --- 0.06074 0.07775 0.07988 0.08516 0.08589 Eigenvalues --- 0.09248 0.10117 0.10408 0.10656 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18470 0.22895 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27649 0.27936 0.28115 Eigenvalues --- 0.28713 0.36839 0.37731 0.39064 0.45017 Eigenvalues --- 0.49934 0.53990 0.61818 0.75673 0.76880 Eigenvalues --- 0.83736 Eigenvectors required to have negative eigenvalues: R12 R15 D1 D9 D3 1 0.77735 -0.21982 -0.18900 0.18259 -0.16065 R2 R1 D31 R10 D21 1 0.15879 -0.15195 0.14973 -0.14619 -0.14244 Angle between quadratic step and forces= 66.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013877 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62297 0.00001 0.00000 0.00003 0.00003 2.62300 R2 2.66847 -0.00001 0.00000 -0.00004 -0.00004 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R5 2.06304 0.00000 0.00000 -0.00001 -0.00001 2.06304 R6 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62389 0.00002 0.00000 0.00004 0.00004 2.62393 R11 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R12 3.67307 0.00000 0.00000 -0.00002 -0.00002 3.67305 R13 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R14 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R15 2.78067 0.00001 0.00000 0.00006 0.00006 2.78073 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A2 2.10141 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A5 2.09265 0.00000 0.00000 0.00003 0.00003 2.09269 A6 2.03307 0.00000 0.00000 0.00002 0.00002 2.03309 A7 2.01070 0.00000 0.00000 0.00002 0.00002 2.01072 A8 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A9 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A12 2.10575 0.00000 0.00000 0.00001 0.00001 2.10577 A13 2.08768 0.00000 0.00000 0.00002 0.00002 2.08770 A14 2.04566 0.00000 0.00000 0.00003 0.00003 2.04569 A15 1.58681 0.00000 0.00000 -0.00009 -0.00009 1.58672 A16 2.11556 0.00000 0.00000 0.00000 0.00000 2.11557 A17 1.70022 0.00000 0.00000 0.00003 0.00003 1.70025 A18 1.66702 0.00000 0.00000 -0.00012 -0.00012 1.66690 A19 2.06050 0.00000 0.00000 0.00002 0.00002 2.06052 A20 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A21 2.11450 0.00000 0.00000 -0.00001 -0.00001 2.11449 A22 2.24486 0.00001 0.00000 0.00000 0.00000 2.24486 A23 2.08087 -0.00003 0.00000 -0.00010 -0.00010 2.08077 A24 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A25 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 0.46927 0.00000 0.00000 -0.00003 -0.00003 0.46924 D2 -3.04740 0.00000 0.00000 0.00014 0.00014 -3.04726 D3 -2.80836 0.00000 0.00000 -0.00004 -0.00004 -2.80839 D4 -0.04184 0.00000 0.00000 0.00014 0.00014 -0.04170 D5 0.00410 0.00000 0.00000 -0.00004 -0.00004 0.00406 D6 2.98921 0.00000 0.00000 -0.00002 -0.00002 2.98920 D7 -3.00292 0.00000 0.00000 -0.00004 -0.00004 -3.00296 D8 -0.01780 0.00000 0.00000 -0.00002 -0.00002 -0.01782 D9 -0.41277 0.00000 0.00000 0.00002 0.00002 -0.41275 D10 2.72402 0.00000 0.00000 -0.00013 -0.00013 2.72388 D11 3.09155 0.00000 0.00000 -0.00015 -0.00015 3.09140 D12 -0.05485 -0.00001 0.00000 -0.00030 -0.00030 -0.05515 D13 -0.07314 0.00000 0.00000 0.00005 0.00005 -0.07309 D14 3.05046 0.00000 0.00000 0.00015 0.00015 3.05061 D15 3.07336 0.00000 0.00000 0.00021 0.00021 3.07357 D16 -0.08622 0.00000 0.00000 0.00030 0.00030 -0.08592 D17 -3.13573 0.00000 0.00000 0.00003 0.00003 -3.13571 D18 -0.00748 0.00000 0.00000 0.00008 0.00008 -0.00740 D19 0.00065 0.00000 0.00000 -0.00014 -0.00014 0.00051 D20 3.12891 0.00000 0.00000 -0.00009 -0.00009 3.12882 D21 0.53482 0.00000 0.00000 -0.00013 -0.00013 0.53469 D22 -2.88155 0.00000 0.00000 0.00007 0.00007 -2.88149 D23 -1.19421 0.00000 0.00000 -0.00011 -0.00011 -1.19433 D24 -2.58944 0.00000 0.00000 -0.00022 -0.00022 -2.58967 D25 0.27737 0.00000 0.00000 -0.00002 -0.00002 0.27734 D26 1.96471 0.00000 0.00000 -0.00020 -0.00020 1.96450 D27 3.13335 0.00000 0.00000 -0.00005 -0.00005 3.13331 D28 -0.01133 0.00000 0.00000 -0.00007 -0.00007 -0.01140 D29 -0.02714 0.00000 0.00000 0.00005 0.00005 -0.02709 D30 3.11135 0.00000 0.00000 0.00003 0.00003 3.11138 D31 -0.51201 0.00000 0.00000 0.00012 0.00012 -0.51189 D32 2.78768 0.00000 0.00000 0.00010 0.00010 2.78777 D33 2.91562 0.00000 0.00000 -0.00009 -0.00009 2.91553 D34 -0.06787 0.00000 0.00000 -0.00011 -0.00011 -0.06798 D35 1.15147 0.00000 0.00000 0.00004 0.00004 1.15151 D36 -1.83202 0.00000 0.00000 0.00001 0.00001 -1.83201 D37 1.19662 0.00000 0.00000 0.00022 0.00022 1.19683 D38 -0.89835 0.00000 0.00000 0.00021 0.00021 -0.89814 D39 -3.03671 0.00000 0.00000 0.00023 0.00023 -3.03648 D40 1.85608 0.00000 0.00000 -0.00020 -0.00020 1.85587 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000578 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-7.840006D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,7) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,13) 1.9437 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0854 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4297 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4715 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.806 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4022 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3364 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2281 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9002 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4865 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2047 -DE/DX = 0.0 ! ! A8 A(2,3,17) 121.4625 -DE/DX = 0.0 ! ! A9 A(4,3,17) 123.3321 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3004 -DE/DX = 0.0 ! ! A11 A(3,4,14) 124.0407 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.6508 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6154 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.2077 -DE/DX = 0.0 ! ! A15 A(4,5,13) 90.9177 -DE/DX = 0.0 ! ! A16 A(6,5,9) 121.2129 -DE/DX = 0.0 ! ! A17 A(6,5,13) 97.4153 -DE/DX = 0.0 ! ! A18 A(9,5,13) 95.5134 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.058 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.1642 -DE/DX = 0.0 ! ! A21 A(5,6,10) 121.1517 -DE/DX = 0.0 ! ! A22 A(11,12,13) 128.6209 -DE/DX = 0.0 ! ! A23 A(5,13,12) 119.225 -DE/DX = 0.0 ! ! A24 A(4,14,15) 123.4458 -DE/DX = 0.0 ! ! A25 A(4,14,16) 123.5166 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0374 -DE/DX = 0.0 ! ! A27 A(3,17,18) 123.6746 -DE/DX = 0.0 ! ! A28 A(3,17,19) 123.4101 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9114 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 26.8871 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.6033 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -160.9069 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -2.3972 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.235 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 171.2693 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -172.0544 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -1.02 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.6499 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 156.0747 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 177.1328 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -3.1426 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.1908 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 174.7786 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 176.0904 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -4.9402 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -179.6643 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -0.4286 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 0.0374 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) 179.2731 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 30.643 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -165.1008 -DE/DX = 0.0 ! ! D23 D(3,4,5,13) -68.4233 -DE/DX = 0.0 ! ! D24 D(14,4,5,6) -148.3643 -DE/DX = 0.0 ! ! D25 D(14,4,5,9) 15.8919 -DE/DX = 0.0 ! ! D26 D(14,4,5,13) 112.5693 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 179.5279 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -0.6494 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -1.5552 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 178.2675 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.3363 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 159.7222 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 167.0528 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -3.8887 -DE/DX = 0.0 ! ! D35 D(13,5,6,1) 65.9746 -DE/DX = 0.0 ! ! D36 D(13,5,6,10) -104.9669 -DE/DX = 0.0 ! ! D37 D(4,5,13,12) 68.5611 -DE/DX = 0.0 ! ! D38 D(6,5,13,12) -51.4714 -DE/DX = 0.0 ! ! D39 D(9,5,13,12) -173.9906 -DE/DX = 0.0 ! ! D40 D(11,12,13,5) 106.3454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C8H8O2S1|ZWL115|26-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.5160414772,-0.5366137875,1.7141228824|C,0. 2168324969,0.7170389101,1.1989422477|C,-1.0151397135,0.9220797161,0.40 88793635|C,-1.5650961204,-0.3008129836,-0.2361979709|C,-0.7428066489,- 1.5308042962,-0.0728625014|C,0.0268599889,-1.6947350999,1.0711145502|H ,1.2282685921,-0.6410311906,2.5352304573|H,0.6654488104,1.6085137899,1 .6415021544|H,-0.9718080116,-2.3746430353,-0.7262804532|H,0.3699245826 ,-2.6767696985,1.3811017411|O,2.790764493,0.3780119376,-0.2641578106|S ,1.4369599407,0.3564406254,-0.7232098813|O,0.6495840663,-0.7883239904, -1.2077422657|C,-2.7244595298,-0.338289804,-0.9068121947|H,-3.11142367 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:53:17 2018.