Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4748. 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 24-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_TS_opt 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 -0.54497 0.39314 1.75481 C -0.15848 -0.80906 1.207 C 0.69099 1.55862 0.05029 C -0.10736 1.61601 1.17389 H -1.28068 0.42811 2.56092 H -0.52009 2.55565 1.52739 H 0.89444 2.44892 -0.5478 H -0.57107 -1.74584 1.5843 C 1.55419 0.37152 -0.19182 C 1.05582 -0.9112 0.37427 C 2.71052 0.49416 -0.85821 C 1.65935 -2.09119 0.16385 H 3.06258 1.42841 -1.27194 H 3.38868 -0.32882 -1.03468 H 2.55218 -2.20896 -0.43107 H 1.30771 -3.02154 0.58297 S -1.40809 -0.36358 -0.7922 O -0.67213 0.83763 -1.16878 O -2.76095 -0.52147 -0.37364 Add virtual bond connecting atoms O18 and C3 Dist= 3.71D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3765 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4228 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0909 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4759 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3796 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4876 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.9657 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.488 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3402 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.342 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0809 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4582 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4249 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.1189 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7273 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.759 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.4062 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 121.0637 calculate D2E/DX2 analytically ! ! A6 A(8,2,10) 116.5421 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.3421 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 120.103 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 96.8379 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 116.9684 calculate D2E/DX2 analytically ! ! A11 A(7,3,18) 95.0825 calculate D2E/DX2 analytically ! ! A12 A(9,3,18) 90.5018 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.3448 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.6106 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.4195 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 115.572 calculate D2E/DX2 analytically ! ! A17 A(3,9,11) 120.5665 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 123.8492 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 115.5012 calculate D2E/DX2 analytically ! ! A20 A(2,10,12) 121.2874 calculate D2E/DX2 analytically ! ! A21 A(9,10,12) 123.2095 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 123.4034 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 123.5605 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.0357 calculate D2E/DX2 analytically ! ! A25 A(10,12,15) 123.6687 calculate D2E/DX2 analytically ! ! A26 A(10,12,16) 123.404 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 112.9235 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.2652 calculate D2E/DX2 analytically ! ! A29 A(3,18,17) 119.4701 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -173.7518 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 22.8411 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -1.0537 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -164.4608 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.8059 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 171.8741 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.0349 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.9667 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -19.3247 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,12) 160.1796 calculate D2E/DX2 analytically ! ! D11 D(8,2,10,9) 176.6557 calculate D2E/DX2 analytically ! ! D12 D(8,2,10,12) -3.84 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.9057 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -2.9933 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -26.8906 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 162.2104 calculate D2E/DX2 analytically ! ! D17 D(18,3,4,1) 67.6816 calculate D2E/DX2 analytically ! ! D18 D(18,3,4,6) -103.2174 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) 28.7307 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,11) -150.0458 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,10) -165.4352 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,11) 15.7884 calculate D2E/DX2 analytically ! ! D23 D(18,3,9,10) -69.4737 calculate D2E/DX2 analytically ! ! D24 D(18,3,9,11) 111.7499 calculate D2E/DX2 analytically ! ! D25 D(4,3,18,17) -52.4588 calculate D2E/DX2 analytically ! ! D26 D(7,3,18,17) -174.9117 calculate D2E/DX2 analytically ! ! D27 D(9,3,18,17) 67.9534 calculate D2E/DX2 analytically ! ! D28 D(3,9,10,2) -5.5908 calculate D2E/DX2 analytically ! ! D29 D(3,9,10,12) 174.9155 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,2) 173.1406 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,12) -6.3531 calculate D2E/DX2 analytically ! ! D32 D(3,9,11,13) -1.7356 calculate D2E/DX2 analytically ! ! D33 D(3,9,11,14) 178.0469 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,13) 179.5934 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,14) -0.6241 calculate D2E/DX2 analytically ! ! D36 D(2,10,12,15) -179.5006 calculate D2E/DX2 analytically ! ! D37 D(2,10,12,16) -0.2583 calculate D2E/DX2 analytically ! ! D38 D(9,10,12,15) -0.0353 calculate D2E/DX2 analytically ! ! D39 D(9,10,12,16) 179.207 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,3) 107.4208 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 -0.544971 0.393143 1.754808 2 6 0 -0.158476 -0.809055 1.206995 3 6 0 0.690993 1.558621 0.050286 4 6 0 -0.107363 1.616011 1.173894 5 1 0 -1.280677 0.428108 2.560920 6 1 0 -0.520093 2.555653 1.527390 7 1 0 0.894437 2.448919 -0.547803 8 1 0 -0.571069 -1.745837 1.584296 9 6 0 1.554188 0.371518 -0.191821 10 6 0 1.055819 -0.911204 0.374272 11 6 0 2.710516 0.494164 -0.858210 12 6 0 1.659348 -2.091192 0.163851 13 1 0 3.062578 1.428405 -1.271940 14 1 0 3.388684 -0.328822 -1.034679 15 1 0 2.552180 -2.208958 -0.431072 16 1 0 1.307708 -3.021542 0.582965 17 16 0 -1.408088 -0.363577 -0.792197 18 8 0 -0.672129 0.837632 -1.168776 19 8 0 -2.760953 -0.521473 -0.373644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376502 0.000000 3 C 2.406521 2.768657 0.000000 4 C 1.422803 2.425830 1.379551 0.000000 5 H 1.091926 2.150121 3.386565 2.170627 0.000000 6 H 2.174578 3.399218 2.154678 1.085464 2.484576 7 H 3.405896 3.847380 1.091664 2.159069 4.298716 8 H 2.145924 1.090940 3.855571 3.418402 2.486639 9 C 2.862918 2.506722 1.487594 2.484893 3.951866 10 C 2.483894 1.475932 2.517558 2.894685 3.469063 11 C 4.175675 3.767568 2.457012 3.650812 5.255895 12 C 3.682674 2.456931 3.777796 4.229043 4.553741 13 H 4.821554 4.639670 2.718392 4.008220 5.878373 14 H 4.876076 4.223514 3.466573 4.569739 5.941734 15 H 4.597972 3.462751 4.229701 4.927420 5.531449 16 H 4.057796 2.726574 4.652094 4.884518 4.744695 17 S 2.793713 2.399323 2.968293 3.078339 3.447665 18 O 2.959913 2.935933 1.965716 2.532378 3.801141 19 O 3.205839 3.058433 4.052461 3.742359 3.421197 6 7 8 9 10 6 H 0.000000 7 H 2.513705 0.000000 8 H 4.302168 4.928441 0.000000 9 C 3.468252 2.208527 3.486331 0.000000 10 C 3.978979 3.488079 2.192609 1.488022 0.000000 11 C 4.514162 2.686180 4.663930 1.340228 2.496416 12 C 5.310590 4.658771 2.666776 2.490482 1.341975 13 H 4.684279 2.503330 5.606896 2.135160 3.494405 14 H 5.492079 3.764859 4.954453 2.136881 2.786857 15 H 5.997996 4.945458 3.745781 2.777064 2.138186 16 H 5.944569 5.601372 2.481913 3.489112 2.135539 17 S 3.832874 3.643005 2.873841 3.110610 2.780536 18 O 3.200628 2.331519 3.776762 2.475518 2.902624 19 O 4.254890 4.713325 3.182481 4.410321 3.908838 11 12 13 14 15 11 C 0.000000 12 C 2.972142 0.000000 13 H 1.080706 4.051927 0.000000 14 H 1.080907 2.744636 1.802910 0.000000 15 H 2.741238 1.079329 3.768020 2.144526 0.000000 16 H 4.050314 1.079286 5.130523 3.768020 1.799243 17 S 4.207490 3.647992 4.840269 4.803023 4.384012 18 O 3.414192 3.973624 3.782551 4.227150 4.496897 19 O 5.585991 4.721438 6.206648 6.188062 5.574970 16 17 18 19 16 H 0.000000 17 S 4.041212 0.000000 18 O 4.677775 1.458201 0.000000 19 O 4.870262 1.424908 2.615834 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 0.544971 -0.393143 1.754808 2 6 0 0.158476 0.809055 1.206995 3 6 0 -0.690993 -1.558621 0.050286 4 6 0 0.107363 -1.616011 1.173894 5 1 0 1.280677 -0.428108 2.560920 6 1 0 0.520093 -2.555653 1.527390 7 1 0 -0.894437 -2.448919 -0.547803 8 1 0 0.571069 1.745837 1.584296 9 6 0 -1.554188 -0.371518 -0.191821 10 6 0 -1.055819 0.911204 0.374272 11 6 0 -2.710516 -0.494164 -0.858210 12 6 0 -1.659348 2.091192 0.163851 13 1 0 -3.062578 -1.428405 -1.271940 14 1 0 -3.388684 0.328822 -1.034679 15 1 0 -2.552180 2.208958 -0.431072 16 1 0 -1.307708 3.021542 0.582965 17 16 0 1.408088 0.363577 -0.792197 18 8 0 0.672129 -0.837632 -1.168776 19 8 0 2.760953 0.521473 -0.373644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5322266 0.9371440 0.8600237 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.029846185294 -0.742932456733 3.316106213684 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 0.299476259922 1.528892448871 2.280889671650 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 -1.305787068001 -2.945366920560 0.095026446206 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.202887139222 -3.053818154810 2.218337846925 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.420129046119 -0.809006594107 4.839437126117 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.982833980847 -4.829484120987 2.886348475996 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 H7 Shell 7 S 6 bf 19 - 19 -1.690240345759 -4.627786355062 -1.035197966886 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 20 - 20 1.079163860000 3.299153951842 2.993885231314 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 C9 Shell 9 SP 6 bf 21 - 24 -2.936989438111 -0.702067519612 -0.362489478649 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 C10 Shell 10 SP 6 bf 25 - 28 -1.995208753613 1.721925857726 0.707271257095 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -5.122132655083 -0.933835086015 -1.621782186616 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -3.135713496379 3.951779905544 0.309633194487 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -5.787433243084 -2.699294783621 -2.403618579575 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -6.403684600268 0.621382939026 -1.955260267560 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -4.822921480963 4.174325227218 -0.814608345668 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -2.471210372082 5.709886678690 1.101643872945 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 2.660900795160 0.687061263108 -1.497035695406 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 1.270140063587 -1.582894912158 -2.208666872802 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.217445110554 0.985441712257 -0.706085153308 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1780749732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.614902791341E-02 A.U. after 20 cycles NFock= 19 Conv=0.70D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.45D-05 Max=9.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.65D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.09D-06 Max=9.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.99D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.34D-07 Max=5.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.17D-07 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.61D-08 Max=2.83D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=4.63D-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 -- -1.17447 -1.11030 -1.07718 -1.01699 -0.99378 Alpha occ. eigenvalues -- -0.90237 -0.84733 -0.77335 -0.74770 -0.71949 Alpha occ. eigenvalues -- -0.63446 -0.61025 -0.60177 -0.58395 -0.54818 Alpha occ. eigenvalues -- -0.54363 -0.52740 -0.52322 -0.51341 -0.49280 Alpha occ. eigenvalues -- -0.47601 -0.45570 -0.44413 -0.43663 -0.42826 Alpha occ. eigenvalues -- -0.40416 -0.37579 -0.35040 -0.31460 Alpha virt. eigenvalues -- -0.03109 -0.01641 0.01401 0.02675 0.04705 Alpha virt. eigenvalues -- 0.08178 0.09930 0.13348 0.13608 0.14989 Alpha virt. eigenvalues -- 0.16460 0.17436 0.18774 0.19499 0.20443 Alpha virt. eigenvalues -- 0.20974 0.21115 0.21308 0.21758 0.22120 Alpha virt. eigenvalues -- 0.22297 0.22798 0.23463 0.27556 0.28564 Alpha virt. eigenvalues -- 0.29065 0.29706 0.32772 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17447 -1.11030 -1.07718 -1.01699 -0.99378 1 1 C 1S 0.10719 -0.24978 -0.20446 0.38639 -0.13836 2 1PX -0.00828 0.06111 0.04312 -0.02390 0.00412 3 1PY 0.01265 -0.00371 -0.01444 -0.03802 -0.13330 4 1PZ -0.04748 0.08021 0.04858 -0.05459 0.00422 5 2 C 1S 0.11654 -0.25155 -0.21372 0.14532 -0.35123 6 1PX 0.01358 0.05242 0.03494 0.09512 0.05102 7 1PY -0.03896 0.08186 0.05025 -0.13883 -0.03181 8 1PZ -0.03088 0.02875 0.00669 0.08416 0.01647 9 3 C 1S 0.07262 -0.29063 -0.18159 0.11237 0.37402 10 1PX 0.02454 -0.01832 0.02471 0.12381 -0.04851 11 1PY 0.03355 -0.08663 -0.04043 -0.04258 0.01191 12 1PZ 0.01391 -0.04123 -0.05316 0.11744 -0.00404 13 4 C 1S 0.08320 -0.25548 -0.17991 0.35023 0.16705 14 1PX 0.00213 0.03415 0.02690 0.02348 -0.07624 15 1PY 0.04017 -0.08752 -0.05996 0.08599 -0.04788 16 1PZ -0.01995 0.05491 0.01610 0.00756 -0.10086 17 5 H 1S 0.03161 -0.06904 -0.06420 0.14801 -0.05801 18 6 H 1S 0.02164 -0.07093 -0.05251 0.12966 0.06684 19 7 H 1S 0.01707 -0.09096 -0.05672 0.02312 0.17263 20 8 H 1S 0.03776 -0.07070 -0.07407 0.03764 -0.16334 21 9 C 1S 0.06239 -0.30786 -0.23730 -0.31622 0.29244 22 1PX 0.03143 -0.05847 -0.00596 0.13594 -0.06861 23 1PY 0.00418 -0.00388 -0.01197 -0.09314 -0.18976 24 1PZ 0.01228 -0.03200 -0.02792 0.06957 -0.07483 25 10 C 1S 0.07850 -0.29277 -0.24242 -0.29485 -0.32969 26 1PX 0.03046 -0.02375 -0.00019 0.13854 -0.05954 27 1PY -0.02225 0.06289 0.02754 -0.06732 -0.17845 28 1PZ 0.00274 -0.00036 -0.01077 0.09146 -0.07018 29 11 C 1S 0.01372 -0.13657 -0.13312 -0.34544 0.30662 30 1PX 0.01226 -0.07166 -0.05562 -0.08701 0.09025 31 1PY 0.00168 -0.00827 -0.00980 -0.04306 -0.04551 32 1PZ 0.00607 -0.04102 -0.03773 -0.05423 0.04136 33 12 C 1S 0.02167 -0.12611 -0.13053 -0.31896 -0.33242 34 1PX 0.01143 -0.03318 -0.02710 -0.02028 -0.08231 35 1PY -0.01505 0.07083 0.06229 0.10495 0.07185 36 1PZ 0.00262 -0.00904 -0.01143 0.00589 -0.04303 37 13 H 1S 0.00387 -0.04536 -0.04458 -0.11873 0.14036 38 14 H 1S 0.00414 -0.04672 -0.04943 -0.15109 0.09004 39 15 H 1S 0.00565 -0.04441 -0.04784 -0.14242 -0.10243 40 16 H 1S 0.00772 -0.04011 -0.04431 -0.10697 -0.14679 41 17 S 1S 0.61647 0.07142 0.09253 -0.03702 -0.01952 42 1PX 0.13219 0.29133 -0.24360 -0.00247 0.04584 43 1PY -0.16569 0.11877 -0.23067 0.01104 -0.01580 44 1PZ 0.05002 0.04388 -0.14420 0.04097 -0.02053 45 1D 0 -0.04804 -0.00929 -0.01170 0.00690 -0.00566 46 1D+1 0.04520 0.02328 -0.00077 -0.00652 0.00526 47 1D-1 0.02481 -0.00359 0.02244 -0.00597 -0.00399 48 1D+2 0.03648 0.04680 -0.05297 -0.00151 0.00668 49 1D-2 0.05776 -0.00953 0.03807 -0.00630 0.00286 50 18 O 1S 0.39445 -0.29962 0.56813 -0.05991 0.02915 51 1PX 0.12848 0.01966 0.10628 -0.01647 -0.03836 52 1PY 0.17216 -0.06237 0.16026 -0.03248 -0.03253 53 1PZ 0.08311 -0.06188 0.02250 0.02466 0.02317 54 19 O 1S 0.46850 0.43045 -0.35773 -0.02466 0.06747 55 1PX -0.25005 -0.14072 0.09221 0.00834 -0.00702 56 1PY -0.05762 -0.00804 -0.01576 0.00179 -0.00626 57 1PZ -0.07358 -0.05293 0.01565 0.01365 -0.01175 6 7 8 9 10 O O O O O Eigenvalues -- -0.90237 -0.84733 -0.77335 -0.74770 -0.71949 1 1 C 1S 0.28993 0.27677 -0.05645 -0.14640 0.20462 2 1PX 0.03458 0.06132 0.02325 -0.02018 0.10534 3 1PY 0.18559 -0.22421 0.22870 -0.02220 0.09269 4 1PZ 0.02746 0.06297 0.00888 -0.07384 0.08989 5 2 C 1S 0.27459 -0.24184 0.27673 0.04781 -0.13426 6 1PX 0.11129 0.08727 0.11134 0.00683 0.18842 7 1PY -0.10154 -0.06586 0.14248 0.08210 -0.14809 8 1PZ 0.10660 0.09124 0.10825 -0.10296 0.13212 9 3 C 1S -0.33133 -0.18794 0.25802 0.02573 0.12963 10 1PX -0.10422 0.09971 -0.01177 0.02081 -0.18873 11 1PY 0.07786 -0.08933 -0.17720 -0.08233 0.11753 12 1PZ -0.09293 0.09577 -0.10370 0.11145 -0.14713 13 4 C 1S -0.26253 0.31325 -0.10828 0.10715 -0.23768 14 1PX 0.09824 0.13608 -0.09022 -0.03860 -0.01216 15 1PY 0.11718 0.01581 -0.09546 -0.08834 0.15022 16 1PZ 0.15265 0.15813 -0.15294 -0.05117 0.01527 17 5 H 1S 0.14919 0.17868 -0.01653 -0.10730 0.17497 18 6 H 1S -0.12596 0.19181 -0.04992 0.07472 -0.18706 19 7 H 1S -0.14419 -0.08037 0.24080 0.00994 0.06918 20 8 H 1S 0.11755 -0.10213 0.24532 0.04519 -0.06703 21 9 C 1S 0.11990 -0.15659 -0.22769 -0.10010 0.19102 22 1PX -0.18711 -0.21506 -0.06848 -0.04997 0.09018 23 1PY 0.01399 0.05103 -0.27385 -0.02126 -0.16590 24 1PZ -0.10287 -0.09900 -0.11271 -0.01675 -0.00620 25 10 C 1S -0.13724 -0.14050 -0.21991 -0.01981 -0.20440 26 1PX 0.08072 -0.18235 0.12137 0.08855 -0.14643 27 1PY -0.14679 0.19100 0.24965 0.05115 -0.01283 28 1PZ 0.04065 -0.07285 0.12798 0.02664 -0.11568 29 11 C 1S 0.36770 0.26434 0.16980 0.11042 -0.22554 30 1PX 0.02120 -0.08366 -0.10414 -0.07804 0.19771 31 1PY 0.00078 0.04019 -0.12280 -0.02002 -0.03917 32 1PZ 0.01217 -0.03484 -0.09019 -0.04159 0.09182 33 12 C 1S -0.31980 0.32168 0.18477 -0.02630 0.24125 34 1PX -0.02480 -0.07417 0.01317 0.03311 -0.13763 35 1PY 0.02434 0.05057 0.17765 0.01869 0.16780 36 1PZ -0.00932 -0.03619 0.04064 0.01108 -0.07158 37 13 H 1S 0.16185 0.12542 0.18210 0.08707 -0.14961 38 14 H 1S 0.15576 0.17940 0.07889 0.07503 -0.19822 39 15 H 1S -0.12603 0.20416 0.08581 -0.02667 0.20799 40 16 H 1S -0.14202 0.15208 0.18839 0.00533 0.16094 41 17 S 1S 0.03110 -0.02339 -0.07642 0.48484 0.17122 42 1PX -0.02865 0.03314 0.00800 -0.06667 -0.00542 43 1PY 0.00286 -0.04436 0.01292 0.04445 0.00955 44 1PZ 0.01757 -0.04313 0.04007 0.00604 -0.00208 45 1D 0 0.00666 -0.00193 0.00283 0.00774 0.00255 46 1D+1 -0.00226 0.00544 -0.00207 -0.00822 0.00149 47 1D-1 0.00440 0.00400 -0.00203 0.00018 -0.00406 48 1D+2 -0.00599 -0.00882 0.00067 -0.01109 0.00249 49 1D-2 -0.00052 0.00335 -0.00329 -0.00466 0.00111 50 18 O 1S -0.03155 0.03711 0.12445 -0.47019 -0.15919 51 1PX 0.03668 0.07120 -0.06424 0.15340 0.00264 52 1PY 0.04457 0.00554 -0.09798 0.23974 0.08619 53 1PZ -0.03201 -0.03261 0.01219 0.06808 0.03147 54 19 O 1S -0.06427 -0.00174 0.06141 -0.46978 -0.17373 55 1PX -0.00409 0.00973 0.02393 -0.23429 -0.10341 56 1PY 0.00177 -0.01187 0.00925 -0.01617 -0.01289 57 1PZ 0.00992 -0.00985 0.02365 -0.06175 -0.02872 11 12 13 14 15 O O O O O Eigenvalues -- -0.63446 -0.61025 -0.60177 -0.58395 -0.54818 1 1 C 1S -0.03550 0.00376 -0.16889 -0.07692 -0.00456 2 1PX -0.22147 0.11520 -0.12322 0.15293 0.13687 3 1PY 0.05836 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1.12350 30 1PX 1.03979 31 1PY 1.14751 32 1PZ 1.02231 33 12 C 1S 1.12115 34 1PX 1.11046 35 1PY 1.06453 36 1PZ 1.10249 37 13 H 1S 0.84181 38 14 H 1S 0.84032 39 15 H 1S 0.83845 40 16 H 1S 0.83928 41 17 S 1S 1.88322 42 1PX 0.78983 43 1PY 0.86313 44 1PZ 0.80808 45 1D 0 0.06147 46 1D+1 0.09257 47 1D-1 0.04113 48 1D+2 0.10766 49 1D-2 0.17372 50 18 O 1S 1.88584 51 1PX 1.55971 52 1PY 1.57893 53 1PZ 1.58872 54 19 O 1S 1.87449 55 1PX 1.45778 56 1PY 1.65839 57 1PZ 1.62351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.012874 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.326644 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.905167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.340134 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853831 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830151 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854225 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831273 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.999436 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.906471 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.333115 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.398633 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841805 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840318 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838449 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839275 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.820810 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.613204 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.614186 Mulliken charges: 1 1 C -0.012874 2 C -0.326644 3 C 0.094833 4 C -0.340134 5 H 0.146169 6 H 0.169849 7 H 0.145775 8 H 0.168727 9 C 0.000564 10 C 0.093529 11 C -0.333115 12 C -0.398633 13 H 0.158195 14 H 0.159682 15 H 0.161551 16 H 0.160725 17 S 1.179190 18 O -0.613204 19 O -0.614186 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.133296 2 C -0.157917 3 C 0.240608 4 C -0.170285 9 C 0.000564 10 C 0.093529 11 C -0.015239 12 C -0.076357 17 S 1.179190 18 O -0.613204 19 O -0.614186 APT charges: 1 1 C -0.012874 2 C -0.326644 3 C 0.094833 4 C -0.340134 5 H 0.146169 6 H 0.169849 7 H 0.145775 8 H 0.168727 9 C 0.000564 10 C 0.093529 11 C -0.333115 12 C -0.398633 13 H 0.158195 14 H 0.159682 15 H 0.161551 16 H 0.160725 17 S 1.179190 18 O -0.613204 19 O -0.614186 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.133296 2 C -0.157917 3 C 0.240608 4 C -0.170285 9 C 0.000564 10 C 0.093529 11 C -0.015239 12 C -0.076357 17 S 1.179190 18 O -0.613204 19 O -0.614186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1498 Y= 0.3660 Z= -0.0781 Tot= 2.1821 N-N= 3.471780749732D+02 E-N=-6.225894251437D+02 KE=-3.449894838204D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174473 -0.920410 2 O -1.110303 -1.023121 3 O -1.077177 -0.939706 4 O -1.016985 -1.023782 5 O -0.993784 -1.004440 6 O -0.902373 -0.910756 7 O -0.847333 -0.861576 8 O -0.773348 -0.773744 9 O -0.747696 -0.634303 10 O -0.719487 -0.716880 11 O -0.634456 -0.627961 12 O -0.610253 -0.580155 13 O -0.601773 -0.604912 14 O -0.583949 -0.491285 15 O -0.548185 -0.395368 16 O -0.543630 -0.453895 17 O -0.527403 -0.519316 18 O -0.523224 -0.447410 19 O -0.513415 -0.525636 20 O -0.492801 -0.479237 21 O -0.476012 -0.390882 22 O -0.455704 -0.437707 23 O -0.444134 -0.369427 24 O -0.436629 -0.383302 25 O -0.428263 -0.358413 26 O -0.404163 -0.395638 27 O -0.375789 -0.365176 28 O -0.350396 -0.270485 29 O -0.314602 -0.344550 30 V -0.031091 -0.302791 31 V -0.016415 -0.150200 32 V 0.014009 -0.143905 33 V 0.026747 -0.275290 34 V 0.047048 -0.215308 35 V 0.081778 -0.207245 36 V 0.099302 -0.071906 37 V 0.133478 -0.220571 38 V 0.136083 -0.223444 39 V 0.149891 -0.239791 40 V 0.164596 -0.187267 41 V 0.174358 -0.211455 42 V 0.187739 -0.236879 43 V 0.194990 -0.211590 44 V 0.204427 -0.188207 45 V 0.209743 -0.237590 46 V 0.211150 -0.245296 47 V 0.213081 -0.229190 48 V 0.217579 -0.236050 49 V 0.221203 -0.238004 50 V 0.222970 -0.236563 51 V 0.227980 -0.246150 52 V 0.234628 -0.247388 53 V 0.275560 -0.067006 54 V 0.285639 -0.126261 55 V 0.290654 -0.103884 56 V 0.297055 -0.108611 57 V 0.327717 -0.043744 Total kinetic energy from orbitals=-3.449894838204D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.449 13.962 98.152 24.998 3.343 64.437 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 -0.000028423 0.000006636 -0.000005103 2 6 0.000609302 -0.000242747 0.000945943 3 6 0.005310799 0.002866350 0.004832907 4 6 0.000054404 0.000035583 -0.000059054 5 1 0.000006388 0.000005842 -0.000003601 6 1 0.000015495 -0.000018008 -0.000003028 7 1 -0.000002181 -0.000005197 0.000020452 8 1 0.000003936 -0.000001686 0.000002322 9 6 -0.000018468 -0.000013314 0.000017046 10 6 0.000022982 -0.000028532 -0.000007559 11 6 -0.000006572 0.000004390 0.000008560 12 6 -0.000013798 0.000010247 0.000006603 13 1 0.000008168 0.000004519 -0.000002945 14 1 0.000001849 -0.000000439 -0.000004817 15 1 -0.000005444 0.000003388 0.000005236 16 1 0.000002995 0.000006179 -0.000005428 17 16 -0.000568163 0.000175521 -0.000954782 18 8 -0.005371078 -0.002825618 -0.004799456 19 8 -0.000022192 0.000016887 0.000006704 ------------------------------------------------------------------- Cartesian Forces: Max 0.005371078 RMS 0.001464484 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008664160 RMS 0.001032735 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 --- -0.04064 0.00203 0.00939 0.01070 0.01162 Eigenvalues --- 0.01708 0.01844 0.01940 0.01959 0.02074 Eigenvalues --- 0.02435 0.02883 0.04051 0.04412 0.04557 Eigenvalues --- 0.05023 0.06930 0.07788 0.08510 0.08524 Eigenvalues --- 0.08628 0.10173 0.10482 0.10681 0.10794 Eigenvalues --- 0.10947 0.13896 0.14358 0.14805 0.15695 Eigenvalues --- 0.17894 0.19673 0.25972 0.26233 0.26847 Eigenvalues --- 0.26928 0.27097 0.27731 0.27945 0.28100 Eigenvalues --- 0.28280 0.36853 0.37850 0.38951 0.45606 Eigenvalues --- 0.49788 0.56257 0.60061 0.72209 0.75628 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R9 D2 D9 R18 D15 1 -0.76949 0.20611 -0.20139 0.17829 -0.17613 D4 D19 D10 D16 R2 1 0.16965 0.16588 -0.15820 -0.14231 -0.13691 RFO step: Lambda0=1.248376967D-03 Lambda=-5.25418266D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03483116 RMS(Int)= 0.00069954 Iteration 2 RMS(Cart)= 0.00102121 RMS(Int)= 0.00028923 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00028923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60121 0.00005 0.00000 0.02222 0.02225 2.62346 R2 2.68871 0.00021 0.00000 -0.02216 -0.02212 2.66659 R3 2.06344 -0.00001 0.00000 0.00031 0.00031 2.06375 R4 2.06158 0.00000 0.00000 0.00113 0.00113 2.06271 R5 2.78911 0.00005 0.00000 0.00321 0.00323 2.79233 R6 2.60697 0.00008 0.00000 0.01856 0.01858 2.62555 R7 2.06295 -0.00002 0.00000 -0.00011 -0.00011 2.06284 R8 2.81114 0.00015 0.00000 0.00276 0.00272 2.81386 R9 3.71466 0.00866 0.00000 -0.06295 -0.06295 3.65171 R10 2.05123 -0.00002 0.00000 -0.00026 -0.00026 2.05097 R11 2.81195 0.00018 0.00000 -0.00013 -0.00017 2.81178 R12 2.53266 0.00000 0.00000 -0.00089 -0.00089 2.53178 R13 2.53596 -0.00003 0.00000 -0.00111 -0.00111 2.53485 R14 2.04224 0.00001 0.00000 0.00024 0.00024 2.04248 R15 2.04262 0.00000 0.00000 0.00057 0.00057 2.04319 R16 2.03964 -0.00001 0.00000 -0.00012 -0.00012 2.03952 R17 2.03956 -0.00001 0.00000 -0.00005 -0.00005 2.03951 R18 2.75560 -0.00011 0.00000 0.02687 0.02687 2.78247 R19 2.69268 0.00002 0.00000 0.00944 0.00944 2.70213 A1 2.09647 0.00009 0.00000 -0.00561 -0.00617 2.09031 A2 2.10709 -0.00001 0.00000 -0.00624 -0.00600 2.10109 A3 2.07273 -0.00005 0.00000 0.01047 0.01070 2.08343 A4 2.10149 0.00011 0.00000 -0.00804 -0.00897 2.09251 A5 2.11296 -0.00017 0.00000 -0.01397 -0.01556 2.09740 A6 2.03404 0.00009 0.00000 0.00005 -0.00103 2.03301 A7 2.11782 0.00019 0.00000 -0.00243 -0.00243 2.11539 A8 2.09619 -0.00045 0.00000 -0.01023 -0.01089 2.08531 A9 1.69014 0.00077 0.00000 0.01308 0.01317 1.70331 A10 2.04148 0.00017 0.00000 0.00432 0.00432 2.04580 A11 1.65950 -0.00110 0.00000 0.01010 0.01005 1.66955 A12 1.57955 0.00071 0.00000 0.00997 0.01010 1.58965 A13 2.06551 0.00025 0.00000 -0.00623 -0.00676 2.05874 A14 2.08760 -0.00004 0.00000 0.01065 0.01090 2.09850 A15 2.11917 -0.00017 0.00000 -0.00505 -0.00478 2.11439 A16 2.01711 0.00026 0.00000 -0.00563 -0.00620 2.01092 A17 2.10428 -0.00013 0.00000 0.00168 0.00196 2.10624 A18 2.16158 -0.00014 0.00000 0.00402 0.00431 2.16588 A19 2.01588 0.00004 0.00000 -0.00591 -0.00644 2.00944 A20 2.11686 -0.00003 0.00000 0.00364 0.00391 2.12077 A21 2.15041 -0.00002 0.00000 0.00230 0.00256 2.15297 A22 2.15380 0.00001 0.00000 0.00089 0.00089 2.15469 A23 2.15654 0.00000 0.00000 -0.00093 -0.00093 2.15561 A24 1.97285 -0.00001 0.00000 0.00004 0.00004 1.97288 A25 2.15843 0.00000 0.00000 0.00008 0.00008 2.15851 A26 2.15381 0.00000 0.00000 0.00008 0.00008 2.15389 A27 1.97089 0.00000 0.00000 -0.00017 -0.00017 1.97072 A28 2.27356 -0.00005 0.00000 -0.03069 -0.03069 2.24286 A29 2.08515 0.00311 0.00000 -0.00256 -0.00256 2.08259 D1 -3.03254 -0.00011 0.00000 -0.01057 -0.01031 -3.04285 D2 0.39865 -0.00024 0.00000 0.07895 0.07874 0.47739 D3 -0.01839 0.00014 0.00000 -0.02255 -0.02229 -0.04068 D4 -2.87038 0.00001 0.00000 0.06698 0.06676 -2.80362 D5 0.01407 0.00018 0.00000 -0.00836 -0.00844 0.00563 D6 2.99977 0.00047 0.00000 -0.01328 -0.01339 2.98638 D7 -3.00258 -0.00007 0.00000 0.00456 0.00462 -2.99796 D8 -0.01687 0.00022 0.00000 -0.00036 -0.00034 -0.01721 D9 -0.33728 0.00026 0.00000 -0.08295 -0.08271 -0.41999 D10 2.79566 0.00006 0.00000 -0.07862 -0.07842 2.71725 D11 3.08322 0.00013 0.00000 0.00445 0.00457 3.08779 D12 -0.06702 -0.00007 0.00000 0.00878 0.00886 -0.05816 D13 2.93051 0.00041 0.00000 -0.01639 -0.01643 2.91408 D14 -0.05224 0.00010 0.00000 -0.01284 -0.01289 -0.06513 D15 -0.46933 -0.00002 0.00000 -0.05393 -0.05385 -0.52318 D16 2.83111 -0.00033 0.00000 -0.05038 -0.05032 2.78079 D17 1.18127 0.00119 0.00000 -0.03626 -0.03630 1.14497 D18 -1.80148 0.00088 0.00000 -0.03271 -0.03276 -1.83425 D19 0.50144 0.00004 0.00000 0.04486 0.04475 0.54620 D20 -2.61879 0.00025 0.00000 0.04091 0.04090 -2.57789 D21 -2.88739 -0.00036 0.00000 0.00805 0.00793 -2.87946 D22 0.27556 -0.00015 0.00000 0.00411 0.00408 0.27964 D23 -1.21255 -0.00122 0.00000 0.02478 0.02476 -1.18778 D24 1.95040 -0.00102 0.00000 0.02084 0.02091 1.97131 D25 -0.91558 0.00023 0.00000 0.02139 0.02162 -0.89396 D26 -3.05279 0.00012 0.00000 0.01949 0.01947 -3.03332 D27 1.18601 -0.00007 0.00000 0.01355 0.01334 1.19935 D28 -0.09758 -0.00022 0.00000 0.02211 0.02224 -0.07534 D29 3.05285 -0.00001 0.00000 0.01768 0.01786 3.07071 D30 3.02187 -0.00043 0.00000 0.02616 0.02620 3.04808 D31 -0.11088 -0.00023 0.00000 0.02173 0.02182 -0.08906 D32 -0.03029 -0.00011 0.00000 0.00301 0.00297 -0.02733 D33 3.10751 -0.00011 0.00000 0.00343 0.00339 3.11090 D34 3.13450 0.00011 0.00000 -0.00115 -0.00111 3.13339 D35 -0.01089 0.00011 0.00000 -0.00073 -0.00068 -0.01157 D36 -3.13288 0.00011 0.00000 -0.00309 -0.00308 -3.13595 D37 -0.00451 0.00011 0.00000 -0.00352 -0.00351 -0.00802 D38 -0.00062 -0.00011 0.00000 0.00154 0.00153 0.00091 D39 3.12775 -0.00011 0.00000 0.00111 0.00109 3.12885 D40 1.87485 0.00000 0.00000 -0.02013 -0.02013 1.85471 Item Value Threshold Converged? Maximum Force 0.008664 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.131998 0.001800 NO RMS Displacement 0.034974 0.001200 NO Predicted change in Energy= 3.748852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547112 0.393503 1.736691 2 6 0 -0.195801 -0.810172 1.140830 3 6 0 0.675469 1.549718 0.025463 4 6 0 -0.102742 1.609285 1.174905 5 1 0 -1.268203 0.414230 2.556604 6 1 0 -0.486943 2.554728 1.544317 7 1 0 0.872098 2.442393 -0.571255 8 1 0 -0.612901 -1.745856 1.517629 9 6 0 1.554544 0.369970 -0.203962 10 6 0 1.051390 -0.913813 0.355216 11 6 0 2.718623 0.501019 -0.854116 12 6 0 1.671480 -2.089702 0.176085 13 1 0 3.070759 1.437657 -1.262662 14 1 0 3.404155 -0.318097 -1.021772 15 1 0 2.585491 -2.204679 -0.386215 16 1 0 1.313458 -3.019563 0.590795 17 16 0 -1.413147 -0.380847 -0.748947 18 8 0 -0.669790 0.823112 -1.156276 19 8 0 -2.768196 -0.482371 -0.303794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388274 0.000000 3 C 2.399966 2.751770 0.000000 4 C 1.411096 2.421486 1.389380 0.000000 5 H 1.092090 2.157226 3.387310 2.166921 0.000000 6 H 2.170604 3.401488 2.160593 1.085329 2.493356 7 H 3.396870 3.827640 1.091607 2.166439 4.298586 8 H 2.151551 1.091537 3.840217 3.410966 2.484927 9 C 2.860707 2.502980 1.489031 2.486719 3.948491 10 C 2.484504 1.477639 2.513770 2.893084 3.462705 11 C 4.169996 3.767346 2.459249 3.647640 5.247411 12 C 3.677492 2.460624 3.776255 4.222322 4.536330 13 H 4.814080 4.636801 2.721991 4.005283 5.870331 14 H 4.871140 4.228317 3.468596 4.564922 5.930599 15 H 4.590259 3.465848 4.232394 4.920367 5.510883 16 H 4.052631 2.731631 4.648114 4.875760 4.724439 17 S 2.743725 2.288560 2.947729 3.062514 3.402914 18 O 2.927263 2.858142 1.932403 2.524681 3.782956 19 O 3.140692 2.968435 4.012060 3.696785 3.351976 6 7 8 9 10 6 H 0.000000 7 H 2.516993 0.000000 8 H 4.302511 4.910203 0.000000 9 C 3.463713 2.212595 3.484022 0.000000 10 C 3.976331 3.486347 2.193938 1.487932 0.000000 11 C 4.499539 2.694179 4.666120 1.339759 2.498779 12 C 5.301092 4.662340 2.671398 2.491605 1.341385 13 H 4.667356 2.514289 5.606614 2.135348 3.496397 14 H 5.475269 3.772875 4.962236 2.136191 2.790426 15 H 5.984877 4.956333 3.750313 2.779368 2.137643 16 H 5.934928 5.601619 2.488415 3.489799 2.135032 17 S 3.838556 3.636565 2.764238 3.109329 2.752666 18 O 3.213273 2.311220 3.708450 2.461686 2.874713 19 O 4.224168 4.677342 3.091808 4.407100 3.899958 11 12 13 14 15 11 C 0.000000 12 C 2.978197 0.000000 13 H 1.080833 4.058354 0.000000 14 H 1.081210 2.752382 1.803290 0.000000 15 H 2.749083 1.079266 3.777600 2.152518 0.000000 16 H 4.056693 1.079262 5.137142 3.777473 1.799070 17 S 4.226141 3.645655 4.865827 4.825429 4.409881 18 O 3.417072 3.967520 3.792187 4.232904 4.511914 19 O 5.601348 4.746001 6.220879 6.216140 5.624509 16 17 18 19 16 H 0.000000 17 S 4.023942 0.000000 18 O 4.663870 1.472418 0.000000 19 O 4.888511 1.429904 2.614254 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 0.576584 -0.375476 1.723553 2 6 0 0.212404 0.821126 1.121207 3 6 0 -0.675813 -1.552009 0.048109 4 6 0 0.123721 -1.597934 1.183457 5 1 0 1.312822 -0.386252 2.530086 6 1 0 0.516178 -2.538758 1.555972 7 1 0 -0.882125 -2.451433 -0.535052 8 1 0 0.634994 1.761440 1.479929 9 6 0 -1.560816 -0.376022 -0.177805 10 6 0 -1.049333 0.914484 0.357846 11 6 0 -2.736576 -0.515744 -0.804719 12 6 0 -1.674456 2.087509 0.177437 13 1 0 -3.094803 -1.457274 -1.196378 14 1 0 -3.426367 0.300568 -0.968537 15 1 0 -2.598937 2.195095 -0.368984 16 1 0 -1.310220 3.022337 0.575224 17 16 0 1.395071 0.372743 -0.786084 18 8 0 0.646126 -0.836601 -1.166325 19 8 0 2.758003 0.480950 -0.367354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5655793 0.9445157 0.8593369 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 347.9869681739 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.003951 -0.005616 -0.000245 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.642681409028E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-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 -0.000241567 0.002425800 0.000787191 2 6 -0.000510338 -0.001530852 -0.001336080 3 6 -0.000180947 -0.000488687 -0.001825137 4 6 -0.001133050 -0.000631230 0.001289730 5 1 0.000124023 0.000004829 0.000101165 6 1 0.000101653 0.000028059 0.000111247 7 1 -0.000000633 0.000035626 -0.000028176 8 1 0.000167872 -0.000255399 0.000453971 9 6 0.000289121 0.000000241 0.000012620 10 6 0.000688845 -0.000185969 -0.000019921 11 6 -0.000041865 -0.000036588 0.000026959 12 6 -0.000027814 0.000123006 0.000028203 13 1 0.000000992 0.000001705 0.000004596 14 1 -0.000008196 -0.000002626 -0.000016784 15 1 -0.000005386 -0.000003685 -0.000033812 16 1 -0.000001571 -0.000009851 0.000008331 17 16 -0.000402348 -0.001331918 0.000025191 18 8 0.001587719 0.001869232 0.000189691 19 8 -0.000406507 -0.000011691 0.000221014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425800 RMS 0.000689110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002014670 RMS 0.000374926 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 --- -0.05145 0.00214 0.00960 0.01079 0.01260 Eigenvalues --- 0.01717 0.01840 0.01939 0.01968 0.02072 Eigenvalues --- 0.02430 0.02880 0.04249 0.04415 0.04619 Eigenvalues --- 0.05022 0.06921 0.07780 0.08508 0.08524 Eigenvalues --- 0.08628 0.10161 0.10469 0.10680 0.10793 Eigenvalues --- 0.10929 0.13885 0.14353 0.14804 0.15684 Eigenvalues --- 0.17888 0.19668 0.25972 0.26229 0.26846 Eigenvalues --- 0.26927 0.27092 0.27710 0.27945 0.28099 Eigenvalues --- 0.28261 0.36842 0.37836 0.38948 0.45604 Eigenvalues --- 0.49780 0.56237 0.60055 0.71928 0.75625 Eigenvalues --- 0.77057 Eigenvectors required to have negative eigenvalues: R9 D2 D9 R18 D4 1 -0.76234 0.20711 -0.20287 0.19065 0.17535 D15 D10 D19 R2 D16 1 -0.16785 -0.16333 0.15663 -0.14459 -0.14256 RFO step: Lambda0=6.240009521D-05 Lambda=-3.29451231D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00708428 RMS(Int)= 0.00001768 Iteration 2 RMS(Cart)= 0.00002764 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62346 0.00201 0.00000 -0.00093 -0.00093 2.62253 R2 2.66659 -0.00074 0.00000 0.00217 0.00218 2.66876 R3 2.06375 -0.00001 0.00000 -0.00026 -0.00026 2.06349 R4 2.06271 0.00031 0.00000 0.00032 0.00032 2.06303 R5 2.79233 0.00065 0.00000 0.00028 0.00029 2.79262 R6 2.62555 0.00150 0.00000 -0.00182 -0.00182 2.62372 R7 2.06284 0.00004 0.00000 -0.00013 -0.00013 2.06271 R8 2.81386 0.00025 0.00000 -0.00094 -0.00094 2.81292 R9 3.65171 -0.00101 0.00000 0.02255 0.02255 3.67426 R10 2.05097 0.00003 0.00000 0.00022 0.00022 2.05119 R11 2.81178 0.00018 0.00000 0.00008 0.00008 2.81186 R12 2.53178 -0.00005 0.00000 0.00022 0.00022 2.53199 R13 2.53485 -0.00011 0.00000 0.00005 0.00005 2.53490 R14 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R15 2.04319 0.00000 0.00000 -0.00008 -0.00008 2.04311 R16 2.03952 0.00001 0.00000 0.00007 0.00007 2.03958 R17 2.03951 0.00001 0.00000 0.00005 0.00005 2.03956 R18 2.78247 0.00158 0.00000 -0.00214 -0.00214 2.78033 R19 2.70213 0.00045 0.00000 -0.00065 -0.00065 2.70148 A1 2.09031 -0.00011 0.00000 0.00098 0.00096 2.09126 A2 2.10109 0.00007 0.00000 0.00037 0.00037 2.10146 A3 2.08343 0.00006 0.00000 -0.00083 -0.00082 2.08261 A4 2.09251 0.00006 0.00000 0.00032 0.00032 2.09284 A5 2.09740 -0.00026 0.00000 0.00132 0.00130 2.09870 A6 2.03301 0.00008 0.00000 0.00003 0.00003 2.03304 A7 2.11539 -0.00001 0.00000 0.00023 0.00022 2.11561 A8 2.08531 -0.00011 0.00000 0.00244 0.00241 2.08772 A9 1.70331 0.00030 0.00000 -0.00294 -0.00294 1.70037 A10 2.04580 0.00007 0.00000 -0.00011 -0.00012 2.04568 A11 1.66955 -0.00024 0.00000 -0.00324 -0.00325 1.66630 A12 1.58965 0.00011 0.00000 -0.00264 -0.00263 1.58702 A13 2.05874 0.00017 0.00000 0.00216 0.00214 2.06088 A14 2.09850 -0.00009 0.00000 -0.00147 -0.00147 2.09703 A15 2.11439 -0.00005 0.00000 0.00008 0.00009 2.11448 A16 2.01092 0.00011 0.00000 0.00165 0.00163 2.01255 A17 2.10624 -0.00002 0.00000 -0.00055 -0.00054 2.10571 A18 2.16588 -0.00009 0.00000 -0.00111 -0.00109 2.16479 A19 2.00944 0.00010 0.00000 0.00164 0.00162 2.01105 A20 2.12077 -0.00002 0.00000 -0.00104 -0.00103 2.11974 A21 2.15297 -0.00008 0.00000 -0.00060 -0.00059 2.15238 A22 2.15469 0.00000 0.00000 -0.00019 -0.00019 2.15450 A23 2.15561 0.00000 0.00000 0.00020 0.00020 2.15581 A24 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A25 2.15851 0.00000 0.00000 0.00003 0.00003 2.15854 A26 2.15389 0.00000 0.00000 0.00001 0.00001 2.15390 A27 1.97072 0.00000 0.00000 -0.00004 -0.00004 1.97068 A28 2.24286 -0.00003 0.00000 0.00254 0.00254 2.24540 A29 2.08259 0.00034 0.00000 -0.00186 -0.00186 2.08073 D1 -3.04285 -0.00025 0.00000 -0.00524 -0.00524 -3.04809 D2 0.47739 0.00011 0.00000 -0.01026 -0.01027 0.46712 D3 -0.04068 -0.00014 0.00000 -0.00100 -0.00100 -0.04167 D4 -2.80362 0.00021 0.00000 -0.00603 -0.00603 -2.80965 D5 0.00563 -0.00008 0.00000 -0.00173 -0.00173 0.00390 D6 2.98638 0.00009 0.00000 0.00361 0.00361 2.98999 D7 -2.99796 -0.00019 0.00000 -0.00602 -0.00602 -3.00398 D8 -0.01721 -0.00002 0.00000 -0.00068 -0.00068 -0.01789 D9 -0.41999 -0.00010 0.00000 0.01013 0.01014 -0.40985 D10 2.71725 -0.00013 0.00000 0.00935 0.00935 2.72660 D11 3.08779 0.00025 0.00000 0.00522 0.00522 3.09302 D12 -0.05816 0.00022 0.00000 0.00444 0.00444 -0.05372 D13 2.91408 0.00012 0.00000 0.00281 0.00281 2.91689 D14 -0.06513 -0.00005 0.00000 -0.00243 -0.00243 -0.06757 D15 -0.52318 -0.00005 0.00000 0.01285 0.01286 -0.51032 D16 2.78079 -0.00022 0.00000 0.00761 0.00761 2.78840 D17 1.14497 0.00022 0.00000 0.00853 0.00853 1.15350 D18 -1.83425 0.00006 0.00000 0.00329 0.00329 -1.83096 D19 0.54620 0.00009 0.00000 -0.01218 -0.01218 0.53402 D20 -2.57789 0.00014 0.00000 -0.01227 -0.01227 -2.59016 D21 -2.87946 -0.00009 0.00000 -0.00250 -0.00250 -2.88195 D22 0.27964 -0.00004 0.00000 -0.00259 -0.00259 0.27705 D23 -1.18778 -0.00030 0.00000 -0.00754 -0.00754 -1.19532 D24 1.97131 -0.00026 0.00000 -0.00763 -0.00762 1.96369 D25 -0.89396 -0.00008 0.00000 -0.00503 -0.00502 -0.89898 D26 -3.03332 -0.00007 0.00000 -0.00394 -0.00394 -3.03726 D27 1.19935 -0.00014 0.00000 -0.00327 -0.00328 1.19607 D28 -0.07534 0.00000 0.00000 0.00072 0.00072 -0.07462 D29 3.07071 0.00003 0.00000 0.00152 0.00152 3.07223 D30 3.04808 -0.00005 0.00000 0.00082 0.00082 3.04890 D31 -0.08906 -0.00001 0.00000 0.00162 0.00162 -0.08744 D32 -0.02733 -0.00002 0.00000 0.00012 0.00012 -0.02720 D33 3.11090 -0.00001 0.00000 0.00036 0.00036 3.11126 D34 3.13339 0.00003 0.00000 0.00000 0.00000 3.13339 D35 -0.01157 0.00004 0.00000 0.00023 0.00023 -0.01134 D36 -3.13595 -0.00001 0.00000 0.00032 0.00032 -3.13563 D37 -0.00802 0.00001 0.00000 0.00075 0.00075 -0.00727 D38 0.00091 -0.00004 0.00000 -0.00052 -0.00052 0.00039 D39 3.12885 -0.00002 0.00000 -0.00009 -0.00009 3.12876 D40 1.85471 -0.00018 0.00000 0.00021 0.00021 1.85492 Item Value Threshold Converged? Maximum Force 0.002015 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.026819 0.001800 NO RMS Displacement 0.007093 0.001200 NO Predicted change in Energy= 1.475440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548191 0.393297 1.739858 2 6 0 -0.191708 -0.811316 1.150141 3 6 0 0.679923 1.551985 0.031877 4 6 0 -0.104631 1.609715 1.175921 5 1 0 -1.269627 0.415345 2.559249 6 1 0 -0.491563 2.554572 1.544321 7 1 0 0.877966 2.444893 -0.563901 8 1 0 -0.604243 -1.747317 1.531641 9 6 0 1.554415 0.370252 -0.201570 10 6 0 1.052176 -0.913411 0.358816 11 6 0 2.715867 0.498894 -0.857117 12 6 0 1.671295 -2.089372 0.176616 13 1 0 3.068125 1.434986 -1.266795 14 1 0 3.398703 -0.321621 -1.028608 15 1 0 2.583052 -2.204309 -0.389405 16 1 0 1.314515 -3.019448 0.591977 17 16 0 -1.413599 -0.377935 -0.762100 18 8 0 -0.671744 0.827591 -1.163400 19 8 0 -2.768096 -0.486289 -0.317986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387782 0.000000 3 C 2.401671 2.755984 0.000000 4 C 1.412247 2.422733 1.388415 0.000000 5 H 1.091951 2.156895 3.388260 2.167332 0.000000 6 H 2.170841 3.402131 2.159872 1.085445 2.492339 7 H 3.398570 3.832106 1.091539 2.165641 4.299452 8 H 2.151447 1.091708 3.844967 3.412596 2.485120 9 C 2.861927 2.504430 1.488532 2.487204 3.949604 10 C 2.485143 1.477790 2.514685 2.893446 3.463851 11 C 4.172470 3.768252 2.458532 3.649983 5.250019 12 C 3.678789 2.460072 3.776672 4.223241 4.538675 13 H 4.816931 4.638315 2.720983 4.007964 5.873191 14 H 4.873755 4.228214 3.467967 4.567643 5.933729 15 H 4.591950 3.465533 4.231917 4.921449 5.513645 16 H 4.053903 2.730586 4.649131 4.876896 4.727129 17 S 2.757448 2.310303 2.955981 3.069213 3.417803 18 O 2.938160 2.875573 1.944334 2.530959 3.792826 19 O 3.152201 2.983088 4.020672 3.703921 3.367022 6 7 8 9 10 6 H 0.000000 7 H 2.516394 0.000000 8 H 4.303383 4.915574 0.000000 9 C 3.464883 2.212014 3.485387 0.000000 10 C 3.976866 3.487114 2.194229 1.487974 0.000000 11 C 4.503368 2.692725 4.666343 1.339873 2.498193 12 C 5.302338 4.662327 2.670425 2.491272 1.341413 13 H 4.671962 2.512125 5.607547 2.135341 3.495945 14 H 5.479655 3.771428 4.960954 2.136370 2.789507 15 H 5.986610 4.955083 3.749415 2.778802 2.137717 16 H 5.936209 5.602290 2.486548 3.489604 2.135082 17 S 3.843087 3.641279 2.791328 3.111766 2.761020 18 O 3.216625 2.318764 3.727996 2.467805 2.884463 19 O 4.230558 4.684663 3.113450 4.408097 3.903200 11 12 13 14 15 11 C 0.000000 12 C 2.976383 0.000000 13 H 1.080828 4.056559 0.000000 14 H 1.081166 2.749809 1.803242 0.000000 15 H 2.746580 1.079301 3.774861 2.149042 0.000000 16 H 4.054922 1.079286 5.135383 3.774706 1.799097 17 S 4.222600 3.650586 4.860787 4.820006 4.409962 18 O 3.417274 3.974185 3.790283 4.231713 4.514995 19 O 5.597776 4.745809 6.217155 6.209792 5.620630 16 17 18 19 16 H 0.000000 17 S 4.031591 0.000000 18 O 4.671861 1.471286 0.000000 19 O 4.890055 1.429559 2.614517 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 0.570106 -0.375187 1.731710 2 6 0 0.202728 0.822475 1.134569 3 6 0 -0.679268 -1.554148 0.053276 4 6 0 0.121374 -1.598330 1.186729 5 1 0 1.303005 -0.387205 2.541075 6 1 0 0.515521 -2.538495 1.559460 7 1 0 -0.883669 -2.453624 -0.530350 8 1 0 0.618502 1.763251 1.500491 9 6 0 -1.559557 -0.376720 -0.180137 10 6 0 -1.052350 0.913748 0.359770 11 6 0 -2.729798 -0.514585 -0.817938 12 6 0 -1.676560 2.086466 0.174070 13 1 0 -3.085695 -1.455621 -1.212879 14 1 0 -3.416783 0.302686 -0.988342 15 1 0 -2.596415 2.193614 -0.380257 16 1 0 -1.316049 3.021555 0.574692 17 16 0 1.398646 0.371710 -0.790033 18 8 0 0.653905 -0.839462 -1.168326 19 8 0 2.758993 0.487483 -0.366132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5572715 0.9418331 0.8590542 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 347.7218573605 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000106 0.001332 -0.000351 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644114333426E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 -0.000009700 -0.000362151 -0.000107946 2 6 0.000119602 0.000209880 0.000135394 3 6 0.000115725 0.000096749 0.000373323 4 6 0.000193097 0.000149184 -0.000226080 5 1 -0.000028695 0.000003446 -0.000018543 6 1 -0.000021999 -0.000004161 -0.000021507 7 1 -0.000009018 -0.000011532 -0.000003060 8 1 -0.000059994 0.000048083 -0.000110589 9 6 -0.000073149 0.000005561 -0.000013687 10 6 -0.000106424 0.000018451 -0.000007016 11 6 0.000005882 0.000008680 -0.000007479 12 6 0.000009877 -0.000019468 -0.000009991 13 1 0.000000352 0.000000555 -0.000002345 14 1 0.000002244 -0.000000982 0.000004217 15 1 -0.000001027 -0.000000188 0.000005264 16 1 0.000000536 0.000002110 -0.000001815 17 16 0.000106729 0.000189340 0.000143263 18 8 -0.000289392 -0.000327793 -0.000073216 19 8 0.000045354 -0.000005762 -0.000058185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373323 RMS 0.000118526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339674 RMS 0.000085216 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05944 0.00201 0.00959 0.01080 0.01314 Eigenvalues --- 0.01714 0.01831 0.01936 0.01964 0.02063 Eigenvalues --- 0.02458 0.02883 0.04336 0.04421 0.04755 Eigenvalues --- 0.05045 0.06999 0.07781 0.08501 0.08524 Eigenvalues --- 0.08628 0.10162 0.10471 0.10680 0.10794 Eigenvalues --- 0.10931 0.13918 0.14360 0.14805 0.15723 Eigenvalues --- 0.17919 0.19677 0.25971 0.26225 0.26846 Eigenvalues --- 0.26925 0.27081 0.27712 0.27945 0.28100 Eigenvalues --- 0.28256 0.36848 0.37844 0.38955 0.45608 Eigenvalues --- 0.49797 0.56246 0.60064 0.72227 0.75628 Eigenvalues --- 0.77072 Eigenvectors required to have negative eigenvalues: R9 D2 D9 R18 D4 1 -0.77117 0.20057 -0.19370 0.19124 0.17168 D15 D19 D10 D16 R2 1 -0.17092 0.16196 -0.16100 -0.14709 -0.14604 RFO step: Lambda0=9.736703162D-07 Lambda=-2.22524371D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193678 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62253 -0.00025 0.00000 0.00055 0.00055 2.62308 R2 2.66876 0.00013 0.00000 -0.00044 -0.00044 2.66832 R3 2.06349 0.00001 0.00000 0.00003 0.00003 2.06352 R4 2.06303 -0.00006 0.00000 0.00001 0.00001 2.06304 R5 2.79262 -0.00012 0.00000 0.00008 0.00008 2.79270 R6 2.62372 -0.00028 0.00000 0.00029 0.00030 2.62402 R7 2.06271 -0.00001 0.00000 0.00002 0.00002 2.06273 R8 2.81292 -0.00006 0.00000 0.00000 0.00000 2.81292 R9 3.67426 0.00014 0.00000 -0.00141 -0.00141 3.67285 R10 2.05119 0.00000 0.00000 -0.00001 -0.00001 2.05118 R11 2.81186 -0.00006 0.00000 -0.00004 -0.00004 2.81182 R12 2.53199 0.00001 0.00000 0.00000 0.00000 2.53200 R13 2.53490 0.00002 0.00000 -0.00003 -0.00003 2.53487 R14 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R15 2.04311 0.00000 0.00000 0.00002 0.00002 2.04313 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R18 2.78033 -0.00020 0.00000 0.00058 0.00058 2.78091 R19 2.70148 -0.00006 0.00000 0.00029 0.00029 2.70176 A1 2.09126 0.00000 0.00000 -0.00028 -0.00029 2.09098 A2 2.10146 0.00000 0.00000 -0.00006 -0.00006 2.10140 A3 2.08261 -0.00001 0.00000 0.00024 0.00024 2.08286 A4 2.09284 -0.00003 0.00000 -0.00022 -0.00022 2.09262 A5 2.09870 0.00008 0.00000 -0.00032 -0.00032 2.09839 A6 2.03304 -0.00002 0.00000 0.00003 0.00003 2.03307 A7 2.11561 -0.00002 0.00000 -0.00013 -0.00013 2.11548 A8 2.08772 0.00010 0.00000 0.00018 0.00018 2.08790 A9 1.70037 -0.00017 0.00000 -0.00043 -0.00043 1.69994 A10 2.04568 -0.00006 0.00000 -0.00007 -0.00007 2.04561 A11 1.66630 0.00017 0.00000 0.00097 0.00097 1.66727 A12 1.58702 -0.00008 0.00000 -0.00048 -0.00048 1.58654 A13 2.06088 -0.00009 0.00000 -0.00039 -0.00039 2.06049 A14 2.09703 0.00004 0.00000 0.00027 0.00027 2.09730 A15 2.11448 0.00004 0.00000 -0.00001 -0.00001 2.11447 A16 2.01255 -0.00002 0.00000 -0.00018 -0.00018 2.01236 A17 2.10571 0.00000 0.00000 0.00006 0.00006 2.10577 A18 2.16479 0.00002 0.00000 0.00013 0.00013 2.16492 A19 2.01105 -0.00005 0.00000 -0.00035 -0.00035 2.01070 A20 2.11974 0.00003 0.00000 0.00016 0.00016 2.11990 A21 2.15238 0.00002 0.00000 0.00020 0.00020 2.15258 A22 2.15450 0.00000 0.00000 0.00003 0.00003 2.15453 A23 2.15581 0.00000 0.00000 -0.00003 -0.00003 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A26 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A27 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97067 A28 2.24540 0.00001 0.00000 -0.00069 -0.00069 2.24471 A29 2.08073 -0.00034 0.00000 -0.00013 -0.00013 2.08060 D1 -3.04809 0.00007 0.00000 0.00075 0.00075 -3.04734 D2 0.46712 -0.00001 0.00000 0.00228 0.00228 0.46940 D3 -0.04167 0.00003 0.00000 -0.00013 -0.00013 -0.04180 D4 -2.80965 -0.00005 0.00000 0.00141 0.00141 -2.80824 D5 0.00390 0.00001 0.00000 0.00019 0.00019 0.00409 D6 2.98999 -0.00006 0.00000 -0.00075 -0.00075 2.98924 D7 -3.00398 0.00005 0.00000 0.00108 0.00108 -3.00290 D8 -0.01789 -0.00002 0.00000 0.00013 0.00013 -0.01776 D9 -0.40985 0.00000 0.00000 -0.00357 -0.00357 -0.41342 D10 2.72660 0.00003 0.00000 -0.00322 -0.00322 2.72338 D11 3.09302 -0.00008 0.00000 -0.00204 -0.00204 3.09098 D12 -0.05372 -0.00005 0.00000 -0.00169 -0.00169 -0.05541 D13 2.91689 -0.00007 0.00000 -0.00125 -0.00125 2.91564 D14 -0.06757 0.00000 0.00000 -0.00032 -0.00032 -0.06789 D15 -0.51032 0.00002 0.00000 -0.00132 -0.00132 -0.51165 D16 2.78840 0.00008 0.00000 -0.00039 -0.00039 2.78801 D17 1.15350 -0.00016 0.00000 -0.00210 -0.00210 1.15140 D18 -1.83096 -0.00009 0.00000 -0.00117 -0.00117 -1.83213 D19 0.53402 -0.00002 0.00000 -0.00007 -0.00007 0.53394 D20 -2.59016 -0.00006 0.00000 -0.00067 -0.00067 -2.59083 D21 -2.88195 0.00007 0.00000 -0.00015 -0.00015 -2.88211 D22 0.27705 0.00003 0.00000 -0.00075 -0.00075 0.27631 D23 -1.19532 0.00021 0.00000 0.00068 0.00068 -1.19463 D24 1.96369 0.00017 0.00000 0.00009 0.00009 1.96378 D25 -0.89898 0.00000 0.00000 0.00045 0.00045 -0.89853 D26 -3.03726 0.00002 0.00000 0.00045 0.00045 -3.03681 D27 1.19607 0.00008 0.00000 0.00051 0.00051 1.19658 D28 -0.07462 0.00004 0.00000 0.00245 0.00245 -0.07217 D29 3.07223 0.00000 0.00000 0.00209 0.00209 3.07432 D30 3.04890 0.00007 0.00000 0.00306 0.00306 3.05196 D31 -0.08744 0.00003 0.00000 0.00271 0.00271 -0.08473 D32 -0.02720 0.00002 0.00000 0.00043 0.00043 -0.02678 D33 3.11126 0.00001 0.00000 0.00043 0.00043 3.11169 D34 3.13339 -0.00002 0.00000 -0.00022 -0.00022 3.13317 D35 -0.01134 -0.00002 0.00000 -0.00021 -0.00021 -0.01155 D36 -3.13563 -0.00002 0.00000 -0.00011 -0.00011 -3.13574 D37 -0.00727 -0.00002 0.00000 -0.00020 -0.00020 -0.00747 D38 0.00039 0.00002 0.00000 0.00027 0.00027 0.00066 D39 3.12876 0.00002 0.00000 0.00018 0.00018 3.12893 D40 1.85492 0.00009 0.00000 0.00180 0.00180 1.85672 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.008534 0.001800 NO RMS Displacement 0.001937 0.001200 NO Predicted change in Energy=-6.257768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548803 0.393228 1.738850 2 6 0 -0.193159 -0.811067 1.147295 3 6 0 0.680340 1.552062 0.032200 4 6 0 -0.104106 1.609700 1.176514 5 1 0 -1.270920 0.414686 2.557680 6 1 0 -0.490512 2.554592 1.545364 7 1 0 0.878416 2.445154 -0.563310 8 1 0 -0.607142 -1.747115 1.527125 9 6 0 1.554675 0.370334 -0.201859 10 6 0 1.052298 -0.913309 0.358392 11 6 0 2.715632 0.498880 -0.858304 12 6 0 1.672155 -2.089122 0.177877 13 1 0 3.067819 1.434991 -1.268013 14 1 0 3.398111 -0.321784 -1.030568 15 1 0 2.584971 -2.204003 -0.386444 16 1 0 1.315013 -3.019117 0.593109 17 16 0 -1.412891 -0.378553 -0.758877 18 8 0 -0.671260 0.827027 -1.161548 19 8 0 -2.768004 -0.486069 -0.315950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388072 0.000000 3 C 2.401321 2.755144 0.000000 4 C 1.412014 2.422581 1.388571 0.000000 5 H 1.091969 2.157133 3.388080 2.167288 0.000000 6 H 2.170791 3.402137 2.160005 1.085440 2.492593 7 H 3.398131 3.831112 1.091549 2.165714 4.299189 8 H 2.151580 1.091714 3.844084 3.412357 2.485161 9 C 2.862078 2.504166 1.488532 2.487467 3.949811 10 C 2.485202 1.477831 2.514520 2.893470 3.463781 11 C 4.172877 3.768216 2.458578 3.650386 5.250583 12 C 3.678498 2.460202 3.776657 4.222992 4.538083 13 H 4.817307 4.638153 2.721088 4.008409 5.873806 14 H 4.874325 4.228440 3.468005 4.568081 5.934455 15 H 4.591625 3.465637 4.232129 4.921210 5.513011 16 H 4.053471 2.730786 4.648990 4.876496 4.726266 17 S 2.753349 2.303976 2.955451 3.067867 3.413053 18 O 2.935215 2.871008 1.943588 2.529975 3.789759 19 O 3.149638 2.979352 4.020729 3.703518 3.363089 6 7 8 9 10 6 H 0.000000 7 H 2.516435 0.000000 8 H 4.303327 4.914460 0.000000 9 C 3.465048 2.211979 3.485172 0.000000 10 C 3.976871 3.486982 2.194291 1.487952 0.000000 11 C 4.503657 2.692650 4.666432 1.339875 2.498260 12 C 5.302002 4.662514 2.670699 2.491369 1.341396 13 H 4.672292 2.512075 5.607489 2.135365 3.496002 14 H 5.479996 3.771358 4.961392 2.136362 2.789615 15 H 5.986210 4.955631 3.749678 2.778991 2.137700 16 H 5.935734 5.602337 2.486977 3.489669 2.135073 17 S 3.842349 3.641655 2.783523 3.110876 2.758878 18 O 3.216290 2.318991 3.722806 2.466649 2.882644 19 O 4.230494 4.685043 3.107489 4.408173 3.902816 11 12 13 14 15 11 C 0.000000 12 C 2.976620 0.000000 13 H 1.080834 4.056827 0.000000 14 H 1.081176 2.750045 1.803256 0.000000 15 H 2.746871 1.079301 3.775259 2.149149 0.000000 16 H 4.055198 1.079286 5.135677 3.775080 1.799091 17 S 4.221904 3.649803 4.860547 4.819002 4.410655 18 O 3.416237 3.973610 3.789679 4.230450 4.515636 19 O 5.597725 4.746436 6.217212 6.209560 5.622331 16 17 18 19 16 H 0.000000 17 S 4.030125 0.000000 18 O 4.670859 1.471592 0.000000 19 O 4.890169 1.429711 2.614496 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 0.572687 -0.375444 1.729384 2 6 0 0.205723 0.821994 1.130866 3 6 0 -0.679809 -1.554178 0.053622 4 6 0 0.121972 -1.598501 1.186455 5 1 0 1.307150 -0.387078 2.537359 6 1 0 0.515806 -2.538802 1.559159 7 1 0 -0.885082 -2.453760 -0.529555 8 1 0 0.623528 1.762693 1.494683 9 6 0 -1.559951 -0.376557 -0.179371 10 6 0 -1.051729 0.913751 0.359904 11 6 0 -2.730446 -0.514046 -0.816790 12 6 0 -1.676601 2.086482 0.176653 13 1 0 -3.086915 -1.455003 -1.211418 14 1 0 -3.417096 0.303526 -0.987172 15 1 0 -2.598078 2.193821 -0.374933 16 1 0 -1.315082 3.021391 0.576791 17 16 0 1.397342 0.371994 -0.788991 18 8 0 0.652121 -0.839063 -1.167896 19 8 0 2.758782 0.486599 -0.367778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588920 0.9424410 0.8591412 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 347.7745543073 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 -0.000384 0.000087 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644067622375E-02 A.U. after 13 cycles NFock= 12 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 0.000005088 0.000064353 0.000037332 2 6 -0.000024386 -0.000037760 -0.000026570 3 6 -0.000046363 -0.000015631 -0.000057616 4 6 0.000006591 -0.000016288 0.000033261 5 1 0.000002952 -0.000000921 0.000003154 6 1 0.000004330 0.000001368 0.000002189 7 1 -0.000005379 -0.000001730 -0.000001035 8 1 0.000005920 -0.000012051 0.000017168 9 6 0.000006876 0.000008806 0.000002971 10 6 0.000026426 -0.000012047 -0.000002391 11 6 0.000003703 0.000000874 0.000009433 12 6 0.000001483 0.000005683 0.000004470 13 1 0.000000042 0.000000085 -0.000000074 14 1 -0.000000121 -0.000000034 0.000000047 15 1 0.000000010 0.000000140 -0.000000653 16 1 0.000000176 -0.000000331 0.000000613 17 16 -0.000024446 -0.000014318 -0.000055959 18 8 0.000046753 0.000027904 0.000019253 19 8 -0.000009655 0.000001897 0.000014409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064353 RMS 0.000020810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130112 RMS 0.000021976 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06104 0.00044 0.00949 0.01080 0.01267 Eigenvalues --- 0.01707 0.01830 0.01937 0.01953 0.02070 Eigenvalues --- 0.02446 0.02879 0.04306 0.04419 0.04711 Eigenvalues --- 0.05104 0.07177 0.07782 0.08524 0.08545 Eigenvalues --- 0.08673 0.10161 0.10471 0.10681 0.10794 Eigenvalues --- 0.10931 0.13976 0.14400 0.14806 0.15795 Eigenvalues --- 0.18017 0.19799 0.25974 0.26243 0.26847 Eigenvalues --- 0.26930 0.27121 0.27734 0.27945 0.28101 Eigenvalues --- 0.28296 0.36858 0.37854 0.38984 0.45631 Eigenvalues --- 0.49864 0.56254 0.60165 0.73214 0.75647 Eigenvalues --- 0.77139 Eigenvectors required to have negative eigenvalues: R9 D9 D2 R18 D15 1 -0.77123 -0.20397 0.20207 0.18863 -0.17586 D10 D4 D19 R2 D16 1 -0.17317 0.16948 0.15783 -0.14484 -0.14474 RFO step: Lambda0=1.072183797D-08 Lambda=-1.33831910D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050127 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62308 0.00005 0.00000 -0.00009 -0.00009 2.62298 R2 2.66832 -0.00001 0.00000 0.00014 0.00014 2.66846 R3 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06351 R4 2.06304 0.00001 0.00000 0.00000 0.00000 2.06304 R5 2.79270 0.00003 0.00000 0.00001 0.00001 2.79271 R6 2.62402 0.00003 0.00000 -0.00011 -0.00011 2.62391 R7 2.06273 0.00000 0.00000 -0.00002 -0.00002 2.06271 R8 2.81292 0.00000 0.00000 -0.00002 -0.00002 2.81290 R9 3.67285 0.00000 0.00000 0.00044 0.00044 3.67329 R10 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R11 2.81182 0.00001 0.00000 0.00003 0.00003 2.81185 R12 2.53200 0.00000 0.00000 0.00000 0.00000 2.53200 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R18 2.78091 0.00002 0.00000 -0.00021 -0.00021 2.78069 R19 2.70176 0.00001 0.00000 -0.00006 -0.00006 2.70170 A1 2.09098 0.00000 0.00000 0.00001 0.00001 2.09099 A2 2.10140 0.00000 0.00000 0.00004 0.00004 2.10144 A3 2.08286 0.00000 0.00000 -0.00005 -0.00005 2.08281 A4 2.09262 0.00001 0.00000 0.00011 0.00011 2.09273 A5 2.09839 -0.00002 0.00000 -0.00010 -0.00010 2.09828 A6 2.03307 0.00001 0.00000 0.00005 0.00005 2.03312 A7 2.11548 0.00000 0.00000 0.00005 0.00005 2.11553 A8 2.08790 -0.00002 0.00000 -0.00010 -0.00010 2.08780 A9 1.69994 0.00005 0.00000 0.00037 0.00037 1.70030 A10 2.04561 0.00001 0.00000 0.00006 0.00006 2.04568 A11 1.66727 -0.00005 0.00000 -0.00038 -0.00038 1.66689 A12 1.58654 0.00002 0.00000 -0.00003 -0.00003 1.58651 A13 2.06049 0.00002 0.00000 0.00008 0.00008 2.06056 A14 2.09730 -0.00001 0.00000 -0.00008 -0.00008 2.09722 A15 2.11447 -0.00001 0.00000 0.00000 0.00000 2.11447 A16 2.01236 0.00001 0.00000 0.00004 0.00004 2.01241 A17 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A18 2.16492 -0.00001 0.00000 -0.00003 -0.00003 2.16489 A19 2.01070 0.00000 0.00000 0.00005 0.00005 2.01075 A20 2.11990 0.00000 0.00000 -0.00003 -0.00003 2.11987 A21 2.15258 0.00000 0.00000 -0.00002 -0.00002 2.15256 A22 2.15453 0.00000 0.00000 -0.00001 -0.00001 2.15453 A23 2.15578 0.00000 0.00000 0.00001 0.00001 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15390 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97067 A28 2.24471 0.00000 0.00000 0.00020 0.00020 2.24491 A29 2.08060 0.00013 0.00000 0.00019 0.00019 2.08079 D1 -3.04734 -0.00001 0.00000 0.00014 0.00014 -3.04720 D2 0.46940 0.00001 0.00000 -0.00003 -0.00003 0.46937 D3 -0.04180 0.00000 0.00000 0.00015 0.00015 -0.04165 D4 -2.80824 0.00001 0.00000 -0.00002 -0.00002 -2.80826 D5 0.00409 0.00000 0.00000 0.00019 0.00019 0.00428 D6 2.98924 0.00001 0.00000 0.00015 0.00015 2.98938 D7 -3.00290 0.00000 0.00000 0.00018 0.00018 -3.00272 D8 -0.01776 0.00001 0.00000 0.00013 0.00013 -0.01762 D9 -0.41342 0.00000 0.00000 -0.00021 -0.00021 -0.41363 D10 2.72338 -0.00001 0.00000 -0.00059 -0.00059 2.72279 D11 3.09098 0.00001 0.00000 -0.00039 -0.00039 3.09059 D12 -0.05541 0.00000 0.00000 -0.00077 -0.00077 -0.05618 D13 2.91564 0.00002 0.00000 -0.00016 -0.00016 2.91548 D14 -0.06789 0.00000 0.00000 -0.00011 -0.00011 -0.06800 D15 -0.51165 -0.00002 0.00000 -0.00011 -0.00011 -0.51176 D16 2.78801 -0.00003 0.00000 -0.00006 -0.00006 2.78795 D17 1.15140 0.00004 0.00000 0.00005 0.00005 1.15145 D18 -1.83213 0.00003 0.00000 0.00010 0.00010 -1.83203 D19 0.53394 0.00002 0.00000 -0.00013 -0.00013 0.53381 D20 -2.59083 0.00003 0.00000 0.00006 0.00006 -2.59077 D21 -2.88211 -0.00001 0.00000 -0.00009 -0.00009 -2.88219 D22 0.27631 0.00000 0.00000 0.00010 0.00010 0.27641 D23 -1.19463 -0.00005 0.00000 -0.00053 -0.00053 -1.19516 D24 1.96378 -0.00005 0.00000 -0.00034 -0.00034 1.96344 D25 -0.89853 0.00000 0.00000 0.00023 0.00023 -0.89830 D26 -3.03681 0.00000 0.00000 0.00019 0.00019 -3.03662 D27 1.19658 -0.00001 0.00000 0.00015 0.00015 1.19674 D28 -0.07217 -0.00001 0.00000 0.00026 0.00026 -0.07190 D29 3.07432 0.00000 0.00000 0.00065 0.00065 3.07497 D30 3.05196 -0.00002 0.00000 0.00006 0.00006 3.05203 D31 -0.08473 -0.00001 0.00000 0.00045 0.00045 -0.08429 D32 -0.02678 -0.00001 0.00000 -0.00011 -0.00011 -0.02689 D33 3.11169 -0.00001 0.00000 -0.00010 -0.00010 3.11159 D34 3.13317 0.00001 0.00000 0.00009 0.00009 3.13326 D35 -0.01155 0.00001 0.00000 0.00011 0.00011 -0.01144 D36 -3.13574 0.00001 0.00000 0.00022 0.00022 -3.13551 D37 -0.00747 0.00001 0.00000 0.00026 0.00026 -0.00721 D38 0.00066 -0.00001 0.00000 -0.00018 -0.00018 0.00048 D39 3.12893 -0.00001 0.00000 -0.00015 -0.00015 3.12878 D40 1.85672 -0.00002 0.00000 -0.00079 -0.00079 1.85594 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002015 0.001800 NO RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-6.155506D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548643 0.392992 1.739052 2 6 0 -0.193136 -0.811253 1.147432 3 6 0 0.680286 1.552022 0.032287 4 6 0 -0.103870 1.609530 1.176735 5 1 0 -1.270697 0.414502 2.557929 6 1 0 -0.490137 2.554393 1.545817 7 1 0 0.878228 2.445138 -0.563215 8 1 0 -0.607207 -1.747343 1.527065 9 6 0 1.554503 0.370260 -0.201976 10 6 0 1.052284 -0.913386 0.358445 11 6 0 2.715382 0.498796 -0.858565 12 6 0 1.672490 -2.089077 0.178358 13 1 0 3.067513 1.434902 -1.268329 14 1 0 3.397835 -0.321868 -1.030915 15 1 0 2.585399 -2.203877 -0.385832 16 1 0 1.315547 -3.019048 0.593816 17 16 0 -1.413407 -0.378045 -0.759943 18 8 0 -0.671369 0.827351 -1.161999 19 8 0 -2.768366 -0.485473 -0.316627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388023 0.000000 3 C 2.401388 2.755265 0.000000 4 C 1.412087 2.422606 1.388513 0.000000 5 H 1.091963 2.157108 3.388090 2.167320 0.000000 6 H 2.170810 3.402131 2.159956 1.085444 2.492544 7 H 3.398190 3.831216 1.091540 2.165683 4.299174 8 H 2.151605 1.091714 3.844191 3.412430 2.485252 9 C 2.862050 2.504220 1.488522 2.487335 3.949783 10 C 2.485089 1.477837 2.514557 2.893337 3.463706 11 C 4.172849 3.768253 2.458560 3.650254 5.250558 12 C 3.678297 2.460183 3.776693 4.222784 4.537909 13 H 4.817313 4.638205 2.721061 4.008304 5.873800 14 H 4.874263 4.228447 3.467987 4.567927 5.934411 15 H 4.591414 3.465625 4.232145 4.920961 5.512813 16 H 4.053244 2.730746 4.649037 4.876297 4.726062 17 S 2.754504 2.305387 2.955729 3.068560 3.414201 18 O 2.935954 2.871794 1.943820 2.530520 3.790449 19 O 3.150347 2.980170 4.020737 3.703877 3.363932 6 7 8 9 10 6 H 0.000000 7 H 2.516420 0.000000 8 H 4.303370 4.914538 0.000000 9 C 3.464934 2.212004 3.485228 0.000000 10 C 3.976733 3.487038 2.194326 1.487966 0.000000 11 C 4.503541 2.692696 4.666473 1.339877 2.498253 12 C 5.301765 4.662605 2.670733 2.491367 1.341393 13 H 4.672210 2.512117 5.607538 2.135362 3.495998 14 H 5.479849 3.771404 4.961411 2.136365 2.789593 15 H 5.985926 4.955727 3.749710 2.778979 2.137699 16 H 5.935490 5.602436 2.487000 3.489669 2.135068 17 S 3.842934 3.641518 2.784841 3.111234 2.759894 18 O 3.216797 2.318841 3.723470 2.466796 2.883209 19 O 4.230817 4.684755 3.108396 4.408245 3.903357 11 12 13 14 15 11 C 0.000000 12 C 2.976562 0.000000 13 H 1.080832 4.056775 0.000000 14 H 1.081174 2.749942 1.803253 0.000000 15 H 2.746782 1.079301 3.775175 2.148986 0.000000 16 H 4.055142 1.079287 5.135625 3.774977 1.799094 17 S 4.222022 3.651138 4.860440 4.819194 4.411810 18 O 3.416153 3.974391 3.789414 4.230403 4.516338 19 O 5.597675 4.747395 6.216998 6.209590 5.623210 16 17 18 19 16 H 0.000000 17 S 4.031718 0.000000 18 O 4.671778 1.471479 0.000000 19 O 4.891447 1.429679 2.614490 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 0.571844 -0.374028 1.730235 2 6 0 0.204923 0.822946 1.130877 3 6 0 -0.679457 -1.554179 0.054480 4 6 0 0.121601 -1.597557 1.187790 5 1 0 1.305929 -0.385088 2.538554 6 1 0 0.515410 -2.537524 1.561376 7 1 0 -0.884120 -2.454147 -0.528298 8 1 0 0.622413 1.763990 1.494166 9 6 0 -1.559715 -0.376889 -0.179682 10 6 0 -1.052213 0.913845 0.359288 11 6 0 -2.729845 -0.515024 -0.817636 12 6 0 -1.677676 2.086191 0.175611 13 1 0 -3.085845 -1.456282 -1.211966 14 1 0 -3.416627 0.302270 -0.988803 15 1 0 -2.599055 2.192908 -0.376262 16 1 0 -1.316766 3.021385 0.575630 17 16 0 1.397945 0.371559 -0.789477 18 8 0 0.652806 -0.839711 -1.167422 19 8 0 2.759040 0.486674 -0.367395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5585198 0.9421455 0.8590725 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 347.7585639718 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000305 0.000155 -0.000097 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063780163E-02 A.U. after 12 cycles NFock= 11 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 -0.000002458 -0.000033741 -0.000019499 2 6 0.000005133 0.000016640 0.000016474 3 6 0.000011787 0.000006324 0.000031560 4 6 0.000007553 0.000011257 -0.000022276 5 1 -0.000000168 0.000000149 -0.000000469 6 1 -0.000000466 -0.000000607 -0.000000923 7 1 0.000000187 -0.000000556 -0.000000514 8 1 0.000001073 0.000004684 -0.000002757 9 6 -0.000003245 -0.000000657 -0.000003558 10 6 -0.000013471 0.000003327 -0.000001922 11 6 0.000002452 0.000001168 0.000004407 12 6 -0.000002290 -0.000002271 -0.000005521 13 1 -0.000000140 -0.000000059 -0.000000204 14 1 0.000000059 0.000000058 0.000000379 15 1 -0.000000187 0.000000094 0.000000370 16 1 -0.000000072 0.000000270 -0.000000206 17 16 0.000016450 0.000019121 0.000016988 18 8 -0.000027915 -0.000024960 -0.000008277 19 8 0.000005717 -0.000000241 -0.000004052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033741 RMS 0.000010858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057786 RMS 0.000009482 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06237 0.00124 0.00678 0.01060 0.01134 Eigenvalues --- 0.01704 0.01834 0.01934 0.01940 0.02066 Eigenvalues --- 0.02486 0.02889 0.04276 0.04418 0.04682 Eigenvalues --- 0.05127 0.07207 0.07783 0.08524 0.08565 Eigenvalues --- 0.08740 0.10160 0.10471 0.10682 0.10794 Eigenvalues --- 0.10931 0.14007 0.14441 0.14807 0.15837 Eigenvalues --- 0.18074 0.19954 0.25976 0.26265 0.26847 Eigenvalues --- 0.26934 0.27163 0.27778 0.27945 0.28101 Eigenvalues --- 0.28379 0.36877 0.37857 0.39015 0.45647 Eigenvalues --- 0.49952 0.56265 0.60321 0.74328 0.75700 Eigenvalues --- 0.77286 Eigenvectors required to have negative eigenvalues: R9 R18 D2 D9 D19 1 -0.78734 0.19383 0.18657 -0.17064 0.16639 D15 D4 R2 R6 D16 1 -0.16546 0.15473 -0.14756 0.13683 -0.13461 RFO step: Lambda0=4.892386191D-09 Lambda=-6.02778337D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129433 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62298 -0.00003 0.00000 -0.00003 -0.00003 2.62296 R2 2.66846 0.00001 0.00000 0.00000 0.00000 2.66846 R3 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 R4 2.06304 -0.00001 0.00000 0.00000 0.00000 2.06304 R5 2.79271 -0.00001 0.00000 -0.00002 -0.00002 2.79268 R6 2.62391 -0.00002 0.00000 0.00002 0.00002 2.62393 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 2.81290 0.00000 0.00000 0.00001 0.00001 2.81291 R9 3.67329 0.00000 0.00000 -0.00024 -0.00024 3.67305 R10 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81184 R12 2.53200 0.00000 0.00000 -0.00001 -0.00001 2.53199 R13 2.53487 0.00000 0.00000 0.00001 0.00001 2.53488 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78069 -0.00002 0.00000 0.00003 0.00003 2.78072 R19 2.70170 -0.00001 0.00000 -0.00003 -0.00003 2.70167 A1 2.09099 0.00000 0.00000 0.00005 0.00005 2.09104 A2 2.10144 0.00000 0.00000 -0.00002 -0.00002 2.10142 A3 2.08281 0.00000 0.00000 -0.00002 -0.00002 2.08279 A4 2.09273 0.00000 0.00000 -0.00006 -0.00006 2.09268 A5 2.09828 0.00000 0.00000 0.00021 0.00021 2.09849 A6 2.03312 0.00000 0.00000 -0.00003 -0.00003 2.03309 A7 2.11553 0.00000 0.00000 0.00004 0.00004 2.11557 A8 2.08780 0.00001 0.00000 -0.00010 -0.00010 2.08770 A9 1.70030 -0.00002 0.00000 -0.00016 -0.00016 1.70014 A10 2.04568 0.00000 0.00000 -0.00001 -0.00001 2.04566 A11 1.66689 0.00002 0.00000 0.00005 0.00005 1.66694 A12 1.58651 -0.00001 0.00000 0.00037 0.00037 1.58688 A13 2.06056 -0.00001 0.00000 -0.00002 -0.00002 2.06055 A14 2.09722 0.00000 0.00000 0.00001 0.00001 2.09723 A15 2.11447 0.00000 0.00000 0.00001 0.00001 2.11448 A16 2.01241 0.00000 0.00000 -0.00001 -0.00001 2.01240 A17 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A18 2.16489 0.00000 0.00000 0.00000 0.00001 2.16489 A19 2.01075 0.00000 0.00000 -0.00001 -0.00001 2.01073 A20 2.11987 0.00000 0.00000 0.00005 0.00005 2.11991 A21 2.15256 0.00000 0.00000 -0.00003 -0.00003 2.15253 A22 2.15453 0.00000 0.00000 0.00001 0.00001 2.15453 A23 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A26 2.15390 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97067 A28 2.24491 0.00000 0.00000 0.00003 0.00003 2.24494 A29 2.08079 -0.00006 0.00000 0.00010 0.00010 2.08090 D1 -3.04720 0.00000 0.00000 -0.00011 -0.00011 -3.04731 D2 0.46937 0.00000 0.00000 -0.00048 -0.00048 0.46889 D3 -0.04165 0.00000 0.00000 -0.00006 -0.00006 -0.04171 D4 -2.80826 0.00000 0.00000 -0.00043 -0.00043 -2.80869 D5 0.00428 0.00000 0.00000 -0.00029 -0.00029 0.00400 D6 2.98938 0.00000 0.00000 -0.00030 -0.00030 2.98909 D7 -3.00272 0.00000 0.00000 -0.00034 -0.00034 -3.00306 D8 -0.01762 0.00000 0.00000 -0.00035 -0.00035 -0.01797 D9 -0.41363 0.00000 0.00000 0.00151 0.00151 -0.41212 D10 2.72279 0.00001 0.00000 0.00208 0.00208 2.72487 D11 3.09059 0.00000 0.00000 0.00116 0.00116 3.09175 D12 -0.05618 0.00000 0.00000 0.00173 0.00173 -0.05445 D13 2.91548 0.00000 0.00000 0.00034 0.00034 2.91582 D14 -0.06800 0.00000 0.00000 0.00035 0.00035 -0.06765 D15 -0.51176 0.00001 0.00000 0.00006 0.00006 -0.51170 D16 2.78795 0.00001 0.00000 0.00007 0.00007 2.78801 D17 1.15145 -0.00001 0.00000 0.00037 0.00037 1.15182 D18 -1.83203 -0.00001 0.00000 0.00038 0.00038 -1.83165 D19 0.53381 0.00000 0.00000 0.00100 0.00100 0.53481 D20 -2.59077 -0.00001 0.00000 0.00109 0.00109 -2.58968 D21 -2.88219 0.00001 0.00000 0.00073 0.00073 -2.88146 D22 0.27641 0.00000 0.00000 0.00082 0.00082 0.27723 D23 -1.19516 0.00002 0.00000 0.00098 0.00098 -1.19418 D24 1.96344 0.00002 0.00000 0.00107 0.00107 1.96452 D25 -0.89830 0.00000 0.00000 -0.00027 -0.00027 -0.89857 D26 -3.03662 0.00000 0.00000 -0.00029 -0.00029 -3.03691 D27 1.19674 0.00000 0.00000 -0.00032 -0.00032 1.19641 D28 -0.07190 0.00000 0.00000 -0.00169 -0.00169 -0.07359 D29 3.07497 0.00000 0.00000 -0.00227 -0.00227 3.07270 D30 3.05203 0.00000 0.00000 -0.00178 -0.00178 3.05024 D31 -0.08429 0.00000 0.00000 -0.00236 -0.00236 -0.08665 D32 -0.02689 0.00000 0.00000 -0.00013 -0.00013 -0.02702 D33 3.11159 0.00000 0.00000 -0.00019 -0.00019 3.11140 D34 3.13326 0.00000 0.00000 -0.00003 -0.00003 3.13323 D35 -0.01144 0.00000 0.00000 -0.00009 -0.00009 -0.01153 D36 -3.13551 0.00000 0.00000 -0.00039 -0.00039 -3.13590 D37 -0.00721 0.00000 0.00000 -0.00046 -0.00046 -0.00767 D38 0.00048 0.00000 0.00000 0.00023 0.00023 0.00071 D39 3.12878 0.00000 0.00000 0.00016 0.00016 3.12894 D40 1.85594 0.00000 0.00000 0.00038 0.00038 1.85631 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004646 0.001800 NO RMS Displacement 0.001294 0.001200 NO Predicted change in Energy=-2.769358D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548322 0.393490 1.739261 2 6 0 -0.192592 -0.810978 1.148260 3 6 0 0.680035 1.551980 0.031720 4 6 0 -0.104128 1.609876 1.176157 5 1 0 -1.270129 0.415219 2.558351 6 1 0 -0.490827 2.554795 1.544633 7 1 0 0.877842 2.444833 -0.564219 8 1 0 -0.606209 -1.746953 1.528666 9 6 0 1.554690 0.370367 -0.201706 10 6 0 1.052269 -0.913313 0.358442 11 6 0 2.716124 0.499089 -0.857267 12 6 0 1.671530 -2.089276 0.176853 13 1 0 3.068392 1.435213 -1.266873 14 1 0 3.398961 -0.321425 -1.028816 15 1 0 2.583827 -2.204236 -0.388291 16 1 0 1.314404 -3.019325 0.591975 17 16 0 -1.413323 -0.378862 -0.759447 18 8 0 -0.671635 0.826626 -1.161926 19 8 0 -2.768277 -0.486605 -0.316240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388009 0.000000 3 C 2.401386 2.755306 0.000000 4 C 1.412087 2.422630 1.388524 0.000000 5 H 1.091964 2.157082 3.388101 2.167308 0.000000 6 H 2.170813 3.402130 2.159968 1.085441 2.492534 7 H 3.398230 3.831281 1.091539 2.165716 4.299250 8 H 2.151557 1.091713 3.844246 3.412426 2.485162 9 C 2.861913 2.504193 1.488529 2.487280 3.949624 10 C 2.485213 1.477824 2.514552 2.893508 3.463832 11 C 4.172495 3.768162 2.458563 3.649997 5.250113 12 C 3.678721 2.460209 3.776622 4.223185 4.538435 13 H 4.816913 4.638131 2.721071 4.007965 5.873286 14 H 4.873849 4.228307 3.467988 4.567654 5.933870 15 H 4.591842 3.465639 4.232019 4.921386 5.513367 16 H 4.053803 2.730803 4.648993 4.876782 4.726789 17 S 2.754686 2.305701 2.955713 3.068490 3.414506 18 O 2.935932 2.871966 1.943692 2.530253 3.790503 19 O 3.150849 2.980626 4.020915 3.704075 3.364670 6 7 8 9 10 6 H 0.000000 7 H 2.516466 0.000000 8 H 4.303325 4.914635 0.000000 9 C 3.464904 2.212000 3.485214 0.000000 10 C 3.976929 3.486957 2.194295 1.487961 0.000000 11 C 4.503285 2.692782 4.666399 1.339872 2.498247 12 C 5.302264 4.662325 2.670708 2.491346 1.341398 13 H 4.671838 2.512283 5.607487 2.135362 3.495994 14 H 5.479574 3.771481 4.961274 2.136357 2.789584 15 H 5.986490 4.955317 3.749688 2.778941 2.137700 16 H 5.936096 5.602177 2.486981 3.489654 2.135074 17 S 3.842672 3.641538 2.785420 3.111515 2.759431 18 O 3.216321 2.318777 3.723825 2.467128 2.882837 19 O 4.230808 4.684976 3.109130 4.408579 3.903056 11 12 13 14 15 11 C 0.000000 12 C 2.976611 0.000000 13 H 1.080832 4.056795 0.000000 14 H 1.081175 2.750083 1.803253 0.000000 15 H 2.746890 1.079300 3.775221 2.149347 0.000000 16 H 4.055165 1.079286 5.135630 3.775051 1.799091 17 S 4.222878 3.649452 4.861493 4.820160 4.409870 18 O 3.417163 3.973064 3.790672 4.231488 4.514716 19 O 5.598478 4.745902 6.218022 6.210465 5.621429 16 17 18 19 16 H 0.000000 17 S 4.029750 0.000000 18 O 4.670317 1.471493 0.000000 19 O 4.889562 1.429665 2.614511 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 0.571490 -0.377078 1.729845 2 6 0 0.204949 0.821026 1.132548 3 6 0 -0.680032 -1.554050 0.052023 4 6 0 0.121108 -1.599581 1.185205 5 1 0 1.305395 -0.389703 2.538307 6 1 0 0.514865 -2.540261 1.557038 7 1 0 -0.885101 -2.452962 -0.532237 8 1 0 0.622535 1.761308 1.497689 9 6 0 -1.560100 -0.376153 -0.179833 10 6 0 -1.051658 0.913704 0.360335 11 6 0 -2.730898 -0.513084 -0.816810 12 6 0 -1.675583 2.086862 0.176572 13 1 0 -3.087574 -1.453701 -1.212056 14 1 0 -3.417626 0.304638 -0.986148 15 1 0 -2.596354 2.194875 -0.376059 16 1 0 -1.313956 3.021465 0.577320 17 16 0 1.398016 0.372345 -0.788788 18 8 0 0.652536 -0.838174 -1.168520 19 8 0 2.759202 0.486543 -0.366800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5585716 0.9422410 0.8590113 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 347.7583674710 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000645 -0.000018 0.000209 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063987716E-02 A.U. after 10 cycles NFock= 9 Conv=0.98D-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 -0.000002243 -0.000049282 -0.000019474 2 6 0.000006228 0.000023946 0.000023120 3 6 0.000010575 0.000013844 0.000056653 4 6 0.000020588 0.000016431 -0.000032583 5 1 -0.000000696 -0.000000094 -0.000001002 6 1 0.000003069 -0.000000474 0.000001510 7 1 -0.000005981 -0.000001854 -0.000003073 8 1 -0.000004095 0.000004886 -0.000011108 9 6 -0.000007534 0.000000417 -0.000011530 10 6 -0.000026543 0.000000232 -0.000014252 11 6 0.000002792 0.000001648 0.000004570 12 6 0.000007969 0.000000015 0.000009793 13 1 -0.000000261 -0.000000090 -0.000000438 14 1 0.000000097 0.000000027 0.000000531 15 1 -0.000000041 0.000000162 0.000000844 16 1 -0.000000489 0.000000265 -0.000000860 17 16 0.000018782 0.000037384 0.000014231 18 8 -0.000033511 -0.000047530 -0.000017594 19 8 0.000011293 0.000000068 0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056653 RMS 0.000017023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082783 RMS 0.000013232 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06535 0.00140 0.00691 0.01064 0.01156 Eigenvalues --- 0.01706 0.01825 0.01934 0.01939 0.02057 Eigenvalues --- 0.02453 0.02884 0.04275 0.04418 0.04680 Eigenvalues --- 0.05105 0.07149 0.07782 0.08524 0.08567 Eigenvalues --- 0.08748 0.10159 0.10470 0.10682 0.10794 Eigenvalues --- 0.10931 0.14016 0.14451 0.14807 0.15854 Eigenvalues --- 0.18093 0.20003 0.25976 0.26269 0.26847 Eigenvalues --- 0.26934 0.27174 0.27783 0.27945 0.28101 Eigenvalues --- 0.28393 0.36880 0.37861 0.39028 0.45655 Eigenvalues --- 0.49979 0.56269 0.60353 0.74646 0.75734 Eigenvalues --- 0.77365 Eigenvectors required to have negative eigenvalues: R9 D2 R18 D9 D15 1 -0.78172 0.19482 0.19394 -0.19326 -0.16749 D4 D19 R2 D10 R6 1 0.15835 0.15360 -0.14813 -0.13892 0.13805 RFO step: Lambda0=1.189715782D-08 Lambda=-8.65144060D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062201 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62296 -0.00004 0.00000 0.00007 0.00007 2.62302 R2 2.66846 0.00002 0.00000 -0.00006 -0.00006 2.66840 R3 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 R4 2.06304 -0.00001 0.00000 0.00000 0.00000 2.06304 R5 2.79268 -0.00001 0.00000 0.00002 0.00002 2.79270 R6 2.62393 -0.00003 0.00000 0.00002 0.00002 2.62395 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 2.81291 -0.00001 0.00000 0.00000 0.00000 2.81291 R9 3.67305 0.00001 0.00000 -0.00004 -0.00004 3.67300 R10 2.05119 0.00000 0.00000 -0.00001 -0.00001 2.05118 R11 2.81184 0.00000 0.00000 0.00001 0.00001 2.81184 R12 2.53199 0.00000 0.00000 -0.00001 -0.00001 2.53198 R13 2.53488 0.00000 0.00000 -0.00001 -0.00001 2.53487 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78072 -0.00004 0.00000 0.00006 0.00006 2.78078 R19 2.70167 -0.00001 0.00000 0.00006 0.00006 2.70173 A1 2.09104 0.00000 0.00000 -0.00002 -0.00002 2.09102 A2 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10140 A3 2.08279 0.00000 0.00000 0.00003 0.00003 2.08282 A4 2.09268 0.00000 0.00000 -0.00002 -0.00002 2.09265 A5 2.09849 0.00000 0.00000 -0.00008 -0.00008 2.09841 A6 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03307 A7 2.11557 0.00000 0.00000 0.00002 0.00002 2.11559 A8 2.08770 0.00001 0.00000 -0.00004 -0.00004 2.08766 A9 1.70014 -0.00002 0.00000 0.00018 0.00018 1.70032 A10 2.04566 0.00000 0.00000 0.00005 0.00005 2.04571 A11 1.66694 0.00002 0.00000 -0.00012 -0.00012 1.66682 A12 1.58688 -0.00001 0.00000 -0.00017 -0.00017 1.58671 A13 2.06055 -0.00001 0.00000 -0.00005 -0.00005 2.06050 A14 2.09723 0.00000 0.00000 0.00005 0.00005 2.09728 A15 2.11448 0.00000 0.00000 0.00003 0.00003 2.11451 A16 2.01240 0.00000 0.00000 -0.00006 -0.00006 2.01234 A17 2.10576 0.00000 0.00000 0.00002 0.00002 2.10577 A18 2.16489 0.00000 0.00000 0.00003 0.00003 2.16492 A19 2.01073 0.00000 0.00000 -0.00002 -0.00002 2.01071 A20 2.11991 0.00000 0.00000 0.00001 0.00001 2.11993 A21 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15454 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15577 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15854 0.00000 0.00000 -0.00001 -0.00001 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24494 0.00000 0.00000 -0.00015 -0.00015 2.24479 A29 2.08090 -0.00008 0.00000 -0.00024 -0.00024 2.08066 D1 -3.04731 0.00000 0.00000 -0.00002 -0.00002 -3.04733 D2 0.46889 0.00000 0.00000 0.00034 0.00034 0.46923 D3 -0.04171 0.00000 0.00000 -0.00004 -0.00004 -0.04175 D4 -2.80869 0.00000 0.00000 0.00031 0.00031 -2.80838 D5 0.00400 0.00000 0.00000 -0.00010 -0.00010 0.00390 D6 2.98909 0.00000 0.00000 0.00008 0.00008 2.98917 D7 -3.00306 0.00000 0.00000 -0.00007 -0.00007 -3.00313 D8 -0.01797 0.00000 0.00000 0.00011 0.00011 -0.01786 D9 -0.41212 0.00000 0.00000 -0.00021 -0.00021 -0.41233 D10 2.72487 0.00000 0.00000 -0.00066 -0.00066 2.72421 D11 3.09175 -0.00001 0.00000 0.00014 0.00014 3.09189 D12 -0.05445 -0.00001 0.00000 -0.00032 -0.00032 -0.05476 D13 2.91582 -0.00001 0.00000 -0.00039 -0.00039 2.91543 D14 -0.06765 0.00000 0.00000 -0.00057 -0.00057 -0.06822 D15 -0.51170 0.00000 0.00000 -0.00027 -0.00027 -0.51197 D16 2.78801 0.00001 0.00000 -0.00045 -0.00045 2.78756 D17 1.15182 -0.00002 0.00000 -0.00037 -0.00037 1.15145 D18 -1.83165 -0.00001 0.00000 -0.00055 -0.00055 -1.83220 D19 0.53481 0.00000 0.00000 0.00038 0.00038 0.53519 D20 -2.58968 0.00000 0.00000 0.00076 0.00076 -2.58892 D21 -2.88146 0.00001 0.00000 0.00049 0.00049 -2.88097 D22 0.27723 0.00001 0.00000 0.00087 0.00087 0.27810 D23 -1.19418 0.00002 0.00000 0.00028 0.00028 -1.19391 D24 1.96452 0.00002 0.00000 0.00066 0.00066 1.96517 D25 -0.89857 0.00000 0.00000 0.00107 0.00107 -0.89750 D26 -3.03691 0.00000 0.00000 0.00104 0.00104 -3.03587 D27 1.19641 0.00001 0.00000 0.00102 0.00102 1.19743 D28 -0.07359 0.00001 0.00000 -0.00012 -0.00012 -0.07371 D29 3.07270 0.00001 0.00000 0.00034 0.00034 3.07304 D30 3.05024 0.00001 0.00000 -0.00052 -0.00052 3.04973 D31 -0.08665 0.00001 0.00000 -0.00005 -0.00005 -0.08670 D32 -0.02702 0.00000 0.00000 -0.00025 -0.00025 -0.02728 D33 3.11140 0.00000 0.00000 -0.00017 -0.00017 3.11123 D34 3.13323 0.00000 0.00000 0.00016 0.00016 3.13339 D35 -0.01153 0.00000 0.00000 0.00024 0.00024 -0.01129 D36 -3.13590 0.00000 0.00000 0.00018 0.00018 -3.13572 D37 -0.00767 0.00000 0.00000 0.00031 0.00031 -0.00736 D38 0.00071 0.00000 0.00000 -0.00031 -0.00031 0.00039 D39 3.12894 0.00000 0.00000 -0.00018 -0.00018 3.12876 D40 1.85631 -0.00001 0.00000 -0.00134 -0.00134 1.85498 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003336 0.001800 NO RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-3.730859D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548374 0.393367 1.738915 2 6 0 -0.192828 -0.811078 1.147673 3 6 0 0.679852 1.551858 0.031360 4 6 0 -0.104195 1.609758 1.175887 5 1 0 -1.270049 0.415025 2.558129 6 1 0 -0.490665 2.554689 1.544563 7 1 0 0.877376 2.444645 -0.564773 8 1 0 -0.606439 -1.747063 1.528057 9 6 0 1.554641 0.370327 -0.201983 10 6 0 1.052127 -0.913399 0.357985 11 6 0 2.716405 0.499240 -0.856910 12 6 0 1.671649 -2.089282 0.176790 13 1 0 3.068780 1.435437 -1.266255 14 1 0 3.399398 -0.321195 -1.028218 15 1 0 2.584103 -2.204182 -0.388112 16 1 0 1.314536 -3.019331 0.591922 17 16 0 -1.413706 -0.378897 -0.758766 18 8 0 -0.671544 0.826001 -1.162253 19 8 0 -2.768435 -0.485403 -0.314474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388045 0.000000 3 C 2.401330 2.755212 0.000000 4 C 1.412056 2.422622 1.388533 0.000000 5 H 1.091968 2.157109 3.388077 2.167301 0.000000 6 H 2.170811 3.402149 2.159992 1.085439 2.492572 7 H 3.398159 3.831128 1.091539 2.165737 4.299221 8 H 2.151574 1.091711 3.844155 3.412407 2.485167 9 C 2.861868 2.504184 1.488530 2.487258 3.949568 10 C 2.485198 1.477833 2.514511 2.893504 3.463791 11 C 4.172326 3.768146 2.458573 3.649835 5.249895 12 C 3.678625 2.460222 3.776601 4.223116 4.538272 13 H 4.816717 4.638100 2.721091 4.007770 5.873039 14 H 4.873657 4.228306 3.467992 4.567475 5.933603 15 H 4.591723 3.465648 4.232017 4.921298 5.513172 16 H 4.053706 2.730822 4.648960 4.876708 4.726611 17 S 2.753835 2.304742 2.955520 3.067972 3.413611 18 O 2.935834 2.871404 1.943669 2.530427 3.790561 19 O 3.149177 2.979546 4.020039 3.702574 3.362704 6 7 8 9 10 6 H 0.000000 7 H 2.516534 0.000000 8 H 4.303342 4.914474 0.000000 9 C 3.464844 2.212035 3.485204 0.000000 10 C 3.976910 3.486901 2.194289 1.487964 0.000000 11 C 4.503026 2.692949 4.666394 1.339867 2.498267 12 C 5.302157 4.662325 2.670715 2.491352 1.341395 13 H 4.671517 2.512535 5.607470 2.135358 3.496009 14 H 5.479280 3.771637 4.961287 2.136351 2.789614 15 H 5.986342 4.955373 3.749696 2.778944 2.137693 16 H 5.935991 5.602150 2.486998 3.489659 2.135073 17 S 3.842299 3.641302 2.784442 3.111660 2.759195 18 O 3.216821 2.318651 3.723260 2.466913 2.882304 19 O 4.229234 4.683990 3.108204 4.408391 3.902829 11 12 13 14 15 11 C 0.000000 12 C 2.976659 0.000000 13 H 1.080832 4.056846 0.000000 14 H 1.081175 2.750144 1.803254 0.000000 15 H 2.746956 1.079300 3.775298 2.149438 0.000000 16 H 4.055206 1.079285 5.135675 3.775108 1.799093 17 S 4.223574 3.649671 4.862308 4.820986 4.410388 18 O 3.417339 3.972715 3.791075 4.231618 4.514481 19 O 5.598860 4.746379 6.218408 6.211164 5.622214 16 17 18 19 16 H 0.000000 17 S 4.029833 0.000000 18 O 4.669928 1.471525 0.000000 19 O 4.890092 1.429696 2.614472 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 0.572087 -0.376087 1.729357 2 6 0 0.205335 0.821669 1.131408 3 6 0 -0.679680 -1.554004 0.052462 4 6 0 0.121733 -1.598907 1.185487 5 1 0 1.306136 -0.388164 2.537701 6 1 0 0.515539 -2.539369 1.557808 7 1 0 -0.884524 -2.453143 -0.531530 8 1 0 0.622888 1.762189 1.495969 9 6 0 -1.560146 -0.376430 -0.179536 10 6 0 -1.051638 0.913792 0.359708 11 6 0 -2.731458 -0.514015 -0.815416 12 6 0 -1.676066 2.086691 0.176034 13 1 0 -3.088220 -1.454935 -1.209861 14 1 0 -3.418524 0.303446 -0.984642 15 1 0 -2.597194 2.194257 -0.376092 16 1 0 -1.314466 3.021531 0.576254 17 16 0 1.397993 0.372273 -0.788864 18 8 0 0.652088 -0.837954 -1.168815 19 8 0 2.759097 0.485648 -0.366285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591686 0.9422862 0.8589814 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 347.7692259047 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000191 -0.000087 -0.000049 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063753134E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 0.000005439 0.000025780 0.000017168 2 6 -0.000005012 -0.000010740 -0.000015803 3 6 -0.000013691 -0.000007971 -0.000039897 4 6 -0.000000963 -0.000008043 0.000017891 5 1 -0.000000865 -0.000000326 0.000000095 6 1 -0.000002442 0.000000272 -0.000002337 7 1 0.000004828 0.000001437 0.000003654 8 1 -0.000001597 -0.000003559 0.000001779 9 6 0.000005961 0.000001922 0.000010640 10 6 0.000017421 -0.000001271 0.000012477 11 6 -0.000003613 -0.000001165 -0.000006658 12 6 -0.000003455 0.000000375 -0.000003750 13 1 0.000000339 0.000000081 0.000000439 14 1 -0.000000079 -0.000000106 -0.000000284 15 1 0.000000146 -0.000000040 -0.000000205 16 1 0.000000492 -0.000000095 0.000000716 17 16 -0.000001778 -0.000017060 -0.000009256 18 8 0.000010637 0.000020902 0.000019557 19 8 -0.000011767 -0.000000393 -0.000006227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039897 RMS 0.000010145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071311 RMS 0.000009650 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 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06413 0.00129 0.01011 0.01050 0.01147 Eigenvalues --- 0.01703 0.01826 0.01934 0.01948 0.02061 Eigenvalues --- 0.02401 0.02878 0.04241 0.04415 0.04648 Eigenvalues --- 0.05077 0.07083 0.07781 0.08524 0.08567 Eigenvalues --- 0.08744 0.10159 0.10470 0.10682 0.10794 Eigenvalues --- 0.10931 0.14013 0.14455 0.14807 0.15853 Eigenvalues --- 0.18097 0.20047 0.25977 0.26274 0.26847 Eigenvalues --- 0.26935 0.27186 0.27794 0.27945 0.28101 Eigenvalues --- 0.28417 0.36882 0.37863 0.39041 0.45661 Eigenvalues --- 0.50014 0.56270 0.60424 0.75071 0.75838 Eigenvalues --- 0.77556 Eigenvectors required to have negative eigenvalues: R9 D2 R18 D9 D15 1 -0.77833 0.19523 0.19187 -0.18596 -0.17353 D19 D4 R2 D10 R6 1 0.16713 0.15580 -0.14701 -0.14100 0.13672 RFO step: Lambda0=3.639275846D-09 Lambda=-5.16335529D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073896 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62302 0.00002 0.00000 -0.00002 -0.00002 2.62301 R2 2.66840 -0.00001 0.00000 0.00002 0.00002 2.66842 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79270 0.00001 0.00000 0.00000 0.00000 2.79270 R6 2.62395 0.00001 0.00000 -0.00001 -0.00001 2.62394 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R9 3.67300 0.00000 0.00000 0.00000 0.00000 3.67300 R10 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R11 2.81184 0.00000 0.00000 0.00000 0.00000 2.81184 R12 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78078 0.00002 0.00000 -0.00003 -0.00003 2.78075 R19 2.70173 0.00001 0.00000 -0.00001 -0.00001 2.70172 A1 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A2 2.10140 0.00000 0.00000 0.00001 0.00001 2.10141 A3 2.08282 0.00000 0.00000 0.00000 0.00000 2.08282 A4 2.09265 0.00000 0.00000 0.00003 0.00003 2.09268 A5 2.09841 0.00000 0.00000 -0.00005 -0.00005 2.09836 A6 2.03307 0.00000 0.00000 0.00002 0.00002 2.03309 A7 2.11559 0.00000 0.00000 -0.00004 -0.00004 2.11555 A8 2.08766 -0.00001 0.00000 0.00008 0.00008 2.08773 A9 1.70032 0.00002 0.00000 -0.00009 -0.00009 1.70023 A10 2.04571 0.00000 0.00000 -0.00004 -0.00004 2.04567 A11 1.66682 -0.00001 0.00000 0.00013 0.00013 1.66695 A12 1.58671 0.00001 0.00000 -0.00001 -0.00001 1.58670 A13 2.06050 0.00001 0.00000 0.00002 0.00002 2.06052 A14 2.09728 0.00000 0.00000 -0.00002 -0.00002 2.09726 A15 2.11451 0.00000 0.00000 -0.00002 -0.00002 2.11449 A16 2.01234 0.00000 0.00000 0.00003 0.00003 2.01238 A17 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A18 2.16492 0.00000 0.00000 -0.00002 -0.00002 2.16491 A19 2.01071 0.00000 0.00000 0.00001 0.00001 2.01072 A20 2.11993 0.00000 0.00000 -0.00002 -0.00002 2.11990 A21 2.15254 0.00000 0.00000 0.00001 0.00001 2.15255 A22 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00001 0.00001 2.15854 A26 2.15391 0.00000 0.00000 -0.00001 -0.00001 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24479 0.00000 0.00000 0.00005 0.00005 2.24484 A29 2.08066 0.00007 0.00000 0.00005 0.00005 2.08071 D1 -3.04733 0.00000 0.00000 0.00003 0.00003 -3.04730 D2 0.46923 0.00000 0.00000 0.00004 0.00004 0.46927 D3 -0.04175 0.00000 0.00000 0.00003 0.00003 -0.04173 D4 -2.80838 0.00000 0.00000 0.00003 0.00003 -2.80834 D5 0.00390 0.00000 0.00000 0.00020 0.00020 0.00410 D6 2.98917 0.00000 0.00000 0.00007 0.00007 2.98923 D7 -3.00313 0.00000 0.00000 0.00020 0.00020 -3.00293 D8 -0.01786 0.00000 0.00000 0.00007 0.00007 -0.01779 D9 -0.41233 0.00000 0.00000 -0.00059 -0.00059 -0.41292 D10 2.72421 0.00000 0.00000 -0.00053 -0.00053 2.72368 D11 3.09189 0.00000 0.00000 -0.00059 -0.00059 3.09130 D12 -0.05476 0.00000 0.00000 -0.00052 -0.00052 -0.05529 D13 2.91543 0.00001 0.00000 0.00014 0.00014 2.91557 D14 -0.06822 0.00000 0.00000 0.00028 0.00028 -0.06794 D15 -0.51197 0.00000 0.00000 0.00011 0.00011 -0.51187 D16 2.78756 -0.00001 0.00000 0.00024 0.00024 2.78780 D17 1.15145 0.00001 0.00000 0.00005 0.00005 1.15150 D18 -1.83220 0.00001 0.00000 0.00019 0.00019 -1.83201 D19 0.53519 0.00000 0.00000 -0.00066 -0.00066 0.53453 D20 -2.58892 0.00000 0.00000 -0.00099 -0.00099 -2.58991 D21 -2.88097 -0.00001 0.00000 -0.00070 -0.00070 -2.88167 D22 0.27810 -0.00001 0.00000 -0.00102 -0.00102 0.27708 D23 -1.19391 -0.00002 0.00000 -0.00056 -0.00056 -1.19447 D24 1.96517 -0.00002 0.00000 -0.00088 -0.00088 1.96429 D25 -0.89750 0.00000 0.00000 -0.00071 -0.00071 -0.89822 D26 -3.03587 0.00000 0.00000 -0.00068 -0.00068 -3.03655 D27 1.19743 0.00000 0.00000 -0.00065 -0.00065 1.19678 D28 -0.07371 0.00000 0.00000 0.00086 0.00086 -0.07286 D29 3.07304 0.00000 0.00000 0.00079 0.00079 3.07383 D30 3.04973 0.00000 0.00000 0.00119 0.00119 3.05092 D31 -0.08670 0.00000 0.00000 0.00112 0.00112 -0.08558 D32 -0.02728 0.00000 0.00000 0.00025 0.00025 -0.02703 D33 3.11123 0.00000 0.00000 0.00021 0.00021 3.11144 D34 3.13339 0.00000 0.00000 -0.00011 -0.00011 3.13328 D35 -0.01129 0.00000 0.00000 -0.00014 -0.00014 -0.01143 D36 -3.13572 0.00000 0.00000 0.00005 0.00005 -3.13567 D37 -0.00736 0.00000 0.00000 -0.00001 -0.00001 -0.00737 D38 0.00039 0.00000 0.00000 0.00013 0.00013 0.00052 D39 3.12876 0.00000 0.00000 0.00006 0.00006 3.12882 D40 1.85498 0.00002 0.00000 0.00094 0.00094 1.85591 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002535 0.001800 NO RMS Displacement 0.000739 0.001200 YES Predicted change in Energy=-2.399710D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548514 0.393247 1.739005 2 6 0 -0.192967 -0.811114 1.147613 3 6 0 0.680080 1.551961 0.031835 4 6 0 -0.104040 1.609699 1.176315 5 1 0 -1.270390 0.414841 2.558040 6 1 0 -0.490450 2.554602 1.545132 7 1 0 0.877906 2.444920 -0.563941 8 1 0 -0.606792 -1.747140 1.527669 9 6 0 1.554593 0.370309 -0.201925 10 6 0 1.052210 -0.913370 0.358266 11 6 0 2.715889 0.499009 -0.857735 12 6 0 1.671977 -2.089189 0.177494 13 1 0 3.068137 1.435149 -1.267322 14 1 0 3.398604 -0.321549 -1.029560 15 1 0 2.584621 -2.204061 -0.387106 16 1 0 1.314911 -3.019203 0.592747 17 16 0 -1.413369 -0.378545 -0.759284 18 8 0 -0.671505 0.826784 -1.161974 19 8 0 -2.768271 -0.485837 -0.315734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388036 0.000000 3 C 2.401351 2.755231 0.000000 4 C 1.412066 2.422616 1.388529 0.000000 5 H 1.091966 2.157107 3.388080 2.167307 0.000000 6 H 2.170810 3.402141 2.159976 1.085440 2.492563 7 H 3.398176 3.831181 1.091541 2.165712 4.299205 8 H 2.151584 1.091713 3.844167 3.412414 2.485193 9 C 2.861956 2.504193 1.488529 2.487307 3.949673 10 C 2.485157 1.477833 2.514536 2.893440 3.463758 11 C 4.172597 3.768194 2.458568 3.650067 5.250240 12 C 3.678503 2.460207 3.776645 4.222990 4.538137 13 H 4.817024 4.638147 2.721079 4.008059 5.873435 14 H 4.873974 4.228373 3.467992 4.567726 5.934025 15 H 4.591611 3.465640 4.232078 4.921174 5.513043 16 H 4.053526 2.730792 4.648997 4.876546 4.726395 17 S 2.754103 2.304942 2.955547 3.068224 3.413875 18 O 2.935773 2.871568 1.943668 2.530330 3.790365 19 O 3.149931 2.979830 4.020516 3.703459 3.363547 6 7 8 9 10 6 H 0.000000 7 H 2.516469 0.000000 8 H 4.303350 4.914522 0.000000 9 C 3.464902 2.212006 3.485208 0.000000 10 C 3.976843 3.486970 2.194302 1.487963 0.000000 11 C 4.503314 2.692780 4.666427 1.339872 2.498259 12 C 5.302011 4.662448 2.670722 2.491359 1.341395 13 H 4.671896 2.512268 5.607498 2.135361 3.496003 14 H 5.479601 3.771481 4.961343 2.136357 2.789602 15 H 5.986191 4.955519 3.749701 2.778962 2.137697 16 H 5.935796 5.602280 2.487000 3.489663 2.135071 17 S 3.842586 3.641437 2.784560 3.111308 2.759355 18 O 3.216607 2.318768 3.723366 2.466896 2.882787 19 O 4.230314 4.684608 3.108217 4.408299 3.902966 11 12 13 14 15 11 C 0.000000 12 C 2.976612 0.000000 13 H 1.080832 4.056811 0.000000 14 H 1.081175 2.750049 1.803254 0.000000 15 H 2.746873 1.079300 3.775237 2.149225 0.000000 16 H 4.055176 1.079286 5.135651 3.775049 1.799092 17 S 4.222626 3.650098 4.861223 4.819895 4.410777 18 O 3.416787 3.973534 3.790268 4.231074 4.515395 19 O 5.598187 4.746558 6.217666 6.210225 5.622353 16 17 18 19 16 H 0.000000 17 S 4.030457 0.000000 18 O 4.670815 1.471509 0.000000 19 O 4.890365 1.429688 2.614484 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 0.571991 -0.375477 1.729734 2 6 0 0.205232 0.822032 1.131318 3 6 0 -0.679679 -1.554086 0.053222 4 6 0 0.121585 -1.598513 1.186367 5 1 0 1.306078 -0.387250 2.538046 6 1 0 0.515355 -2.538829 1.559101 7 1 0 -0.884608 -2.453535 -0.530264 8 1 0 0.622823 1.762708 1.495439 9 6 0 -1.559951 -0.376535 -0.179616 10 6 0 -1.051812 0.913805 0.359692 11 6 0 -2.730665 -0.514167 -0.816595 12 6 0 -1.676563 2.086542 0.176078 13 1 0 -3.087127 -1.455149 -1.211164 14 1 0 -3.417513 0.303306 -0.986649 15 1 0 -2.597777 2.193873 -0.375948 16 1 0 -1.315187 3.021467 0.576304 17 16 0 1.397842 0.371974 -0.789070 18 8 0 0.652448 -0.838829 -1.168126 19 8 0 2.759009 0.486355 -0.366993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588029 0.9422764 0.8590511 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 347.7654373542 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000145 0.000041 -0.000051 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061609586E-02 A.U. after 12 cycles NFock= 11 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 0.000001156 0.000008455 0.000004622 2 6 -0.000000431 -0.000002696 -0.000004513 3 6 -0.000001626 -0.000000038 -0.000008318 4 6 -0.000001959 -0.000003482 0.000005691 5 1 0.000000006 -0.000000064 0.000000184 6 1 0.000000390 0.000000219 0.000000203 7 1 -0.000001491 0.000000030 -0.000000666 8 1 -0.000000450 -0.000000939 0.000000620 9 6 0.000000438 0.000000022 -0.000000970 10 6 0.000004216 -0.000000960 0.000001358 11 6 0.000000875 0.000000347 0.000001719 12 6 -0.000000672 0.000000264 -0.000000566 13 1 0.000000010 -0.000000006 -0.000000017 14 1 -0.000000028 -0.000000027 -0.000000088 15 1 -0.000000072 -0.000000039 -0.000000264 16 1 0.000000099 -0.000000048 0.000000150 17 16 -0.000004723 -0.000004974 -0.000002675 18 8 0.000007576 0.000003773 0.000004200 19 8 -0.000003314 0.000000162 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008455 RMS 0.000002740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022116 RMS 0.000002946 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 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06110 0.00206 0.01001 0.01038 0.01143 Eigenvalues --- 0.01698 0.01814 0.01931 0.01947 0.02055 Eigenvalues --- 0.02383 0.02875 0.04237 0.04416 0.04652 Eigenvalues --- 0.05043 0.06987 0.07780 0.08524 0.08566 Eigenvalues --- 0.08732 0.10158 0.10469 0.10682 0.10794 Eigenvalues --- 0.10930 0.14010 0.14460 0.14807 0.15848 Eigenvalues --- 0.18095 0.20096 0.25978 0.26284 0.26847 Eigenvalues --- 0.26936 0.27202 0.27827 0.27945 0.28101 Eigenvalues --- 0.28497 0.36886 0.37863 0.39054 0.45665 Eigenvalues --- 0.50058 0.56281 0.60528 0.75325 0.76031 Eigenvalues --- 0.77859 Eigenvectors required to have negative eigenvalues: R9 R18 D2 D9 D15 1 -0.78453 0.19572 0.19120 -0.18588 -0.16682 D19 D4 R2 D10 R6 1 0.15702 0.15601 -0.14839 -0.14271 0.13700 RFO step: Lambda0=3.653660464D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019074 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 2.62301 0.00001 0.00000 -0.00001 -0.00001 2.62300 R2 2.66842 0.00000 0.00000 0.00001 0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R6 2.62394 0.00000 0.00000 -0.00001 -0.00001 2.62393 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R9 3.67300 0.00000 0.00000 0.00007 0.00007 3.67307 R10 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.81184 0.00000 0.00000 0.00000 0.00000 2.81185 R12 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78075 0.00001 0.00000 -0.00002 -0.00002 2.78073 R19 2.70172 0.00000 0.00000 -0.00001 -0.00001 2.70171 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 2.08282 0.00000 0.00000 -0.00001 -0.00001 2.08281 A4 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A5 2.09836 0.00000 0.00000 0.00001 0.00001 2.09838 A6 2.03309 0.00000 0.00000 0.00001 0.00001 2.03310 A7 2.11555 0.00000 0.00000 0.00002 0.00002 2.11557 A8 2.08773 0.00000 0.00000 -0.00003 -0.00003 2.08770 A9 1.70023 0.00000 0.00000 0.00002 0.00002 1.70025 A10 2.04567 0.00000 0.00000 0.00003 0.00003 2.04570 A11 1.66695 0.00000 0.00000 -0.00006 -0.00006 1.66689 A12 1.58670 0.00000 0.00000 0.00001 0.00001 1.58671 A13 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 A14 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A15 2.11449 0.00000 0.00000 0.00000 0.00000 2.11448 A16 2.01238 0.00000 0.00000 0.00000 0.00000 2.01238 A17 2.10576 0.00000 0.00000 0.00000 0.00000 2.10577 A18 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A19 2.01072 0.00000 0.00000 0.00000 0.00000 2.01073 A20 2.11990 0.00000 0.00000 0.00000 0.00000 2.11991 A21 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24484 0.00000 0.00000 0.00003 0.00003 2.24487 A29 2.08071 0.00002 0.00000 0.00008 0.00008 2.08079 D1 -3.04730 0.00000 0.00000 0.00005 0.00005 -3.04725 D2 0.46927 0.00000 0.00000 -0.00004 -0.00004 0.46923 D3 -0.04173 0.00000 0.00000 0.00003 0.00003 -0.04169 D4 -2.80834 0.00000 0.00000 -0.00005 -0.00005 -2.80840 D5 0.00410 0.00000 0.00000 -0.00004 -0.00004 0.00405 D6 2.98923 0.00000 0.00000 -0.00004 -0.00004 2.98919 D7 -3.00293 0.00000 0.00000 -0.00003 -0.00003 -3.00296 D8 -0.01779 0.00000 0.00000 -0.00002 -0.00002 -0.01781 D9 -0.41292 0.00000 0.00000 0.00018 0.00018 -0.41274 D10 2.72368 0.00000 0.00000 0.00021 0.00021 2.72389 D11 3.09130 0.00000 0.00000 0.00010 0.00010 3.09139 D12 -0.05529 0.00000 0.00000 0.00012 0.00012 -0.05516 D13 2.91557 0.00000 0.00000 -0.00006 -0.00006 2.91551 D14 -0.06794 0.00000 0.00000 -0.00007 -0.00007 -0.06801 D15 -0.51187 0.00000 0.00000 -0.00002 -0.00002 -0.51189 D16 2.78780 0.00000 0.00000 -0.00002 -0.00002 2.78778 D17 1.15150 0.00000 0.00000 0.00000 0.00000 1.15150 D18 -1.83201 0.00000 0.00000 -0.00001 -0.00001 -1.83202 D19 0.53453 0.00000 0.00000 0.00017 0.00017 0.53469 D20 -2.58991 0.00000 0.00000 0.00026 0.00026 -2.58965 D21 -2.88167 0.00000 0.00000 0.00021 0.00021 -2.88146 D22 0.27708 0.00000 0.00000 0.00029 0.00029 0.27738 D23 -1.19447 0.00000 0.00000 0.00014 0.00014 -1.19432 D24 1.96429 0.00000 0.00000 0.00023 0.00023 1.96452 D25 -0.89822 0.00000 0.00000 0.00010 0.00010 -0.89811 D26 -3.03655 0.00000 0.00000 0.00010 0.00010 -3.03646 D27 1.19678 0.00000 0.00000 0.00007 0.00007 1.19685 D28 -0.07286 0.00000 0.00000 -0.00024 -0.00024 -0.07310 D29 3.07383 0.00000 0.00000 -0.00026 -0.00026 3.07357 D30 3.05092 0.00000 0.00000 -0.00033 -0.00033 3.05059 D31 -0.08558 0.00000 0.00000 -0.00035 -0.00035 -0.08593 D32 -0.02703 0.00000 0.00000 -0.00007 -0.00007 -0.02710 D33 3.11144 0.00000 0.00000 -0.00006 -0.00006 3.11138 D34 3.13328 0.00000 0.00000 0.00003 0.00003 3.13331 D35 -0.01143 0.00000 0.00000 0.00004 0.00004 -0.01139 D36 -3.13567 0.00000 0.00000 -0.00004 -0.00004 -3.13571 D37 -0.00737 0.00000 0.00000 -0.00004 -0.00004 -0.00740 D38 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00051 D39 3.12882 0.00000 0.00000 -0.00001 -0.00001 3.12881 D40 1.85591 0.00000 0.00000 -0.00003 -0.00003 1.85588 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-1.668321D-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(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4885 -DE/DX = 0.0 ! ! R9 R(3,18) 1.9437 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3399 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0808 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0812 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.806 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4021 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3365 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9017 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.2274 -DE/DX = 0.0 ! ! A6 A(8,2,10) 116.4875 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.2122 -DE/DX = 0.0 ! ! A8 A(4,3,9) 119.6182 -DE/DX = 0.0 ! ! A9 A(4,3,18) 97.4162 -DE/DX = 0.0 ! ! A10 A(7,3,9) 117.2083 -DE/DX = 0.0 ! ! A11 A(7,3,18) 95.5093 -DE/DX = 0.0 ! ! A12 A(9,3,18) 90.9111 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.059 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1639 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1511 -DE/DX = 0.0 ! ! A16 A(3,9,10) 115.3007 -DE/DX = 0.0 ! ! A17 A(3,9,11) 120.6514 -DE/DX = 0.0 ! ! A18 A(10,9,11) 124.0399 -DE/DX = 0.0 ! ! A19 A(2,10,9) 115.2059 -DE/DX = 0.0 ! ! A20 A(2,10,12) 121.4616 -DE/DX = 0.0 ! ! A21 A(9,10,12) 123.3318 -DE/DX = 0.0 ! ! A22 A(9,11,13) 123.4457 -DE/DX = 0.0 ! ! A23 A(9,11,14) 123.517 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.0372 -DE/DX = 0.0 ! ! A25 A(10,12,15) 123.675 -DE/DX = 0.0 ! ! A26 A(10,12,16) 123.4098 -DE/DX = 0.0 ! ! A27 A(15,12,16) 112.9114 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6199 -DE/DX = 0.0 ! ! A29 A(3,18,17) 119.2159 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.5973 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 26.8872 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -2.3907 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -160.9063 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.2347 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 171.2704 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -172.0552 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -1.0194 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -23.6587 -DE/DX = 0.0 ! ! D10 D(1,2,10,12) 156.0554 -DE/DX = 0.0 ! ! D11 D(8,2,10,9) 177.1182 -DE/DX = 0.0 ! ! D12 D(8,2,10,12) -3.1677 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.0501 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.8928 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -29.3279 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 159.7292 -DE/DX = 0.0 ! ! D17 D(18,3,4,1) 65.9764 -DE/DX = 0.0 ! ! D18 D(18,3,4,6) -104.9666 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) 30.626 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) -148.3908 -DE/DX = 0.0 ! ! D21 D(7,3,9,10) -165.1074 -DE/DX = 0.0 ! ! D22 D(7,3,9,11) 15.8758 -DE/DX = 0.0 ! ! D23 D(18,3,9,10) -68.4379 -DE/DX = 0.0 ! ! D24 D(18,3,9,11) 112.5453 -DE/DX = 0.0 ! ! D25 D(4,3,18,17) -51.464 -DE/DX = 0.0 ! ! D26 D(7,3,18,17) -173.9817 -DE/DX = 0.0 ! ! D27 D(9,3,18,17) 68.5705 -DE/DX = 0.0 ! ! D28 D(3,9,10,2) -4.1744 -DE/DX = 0.0 ! ! D29 D(3,9,10,12) 176.1174 -DE/DX = 0.0 ! ! D30 D(11,9,10,2) 174.8048 -DE/DX = 0.0 ! ! D31 D(11,9,10,12) -4.9034 -DE/DX = 0.0 ! ! D32 D(3,9,11,13) -1.5488 -DE/DX = 0.0 ! ! D33 D(3,9,11,14) 178.2724 -DE/DX = 0.0 ! ! D34 D(10,9,11,13) 179.5239 -DE/DX = 0.0 ! ! D35 D(10,9,11,14) -0.6549 -DE/DX = 0.0 ! ! D36 D(2,10,12,15) -179.6608 -DE/DX = 0.0 ! ! D37 D(2,10,12,16) -0.4221 -DE/DX = 0.0 ! ! D38 D(9,10,12,15) 0.0297 -DE/DX = 0.0 ! ! D39 D(9,10,12,16) 179.2684 -DE/DX = 0.0 ! ! D40 D(19,17,18,3) 106.336 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548514 0.393247 1.739005 2 6 0 -0.192967 -0.811114 1.147613 3 6 0 0.680080 1.551961 0.031835 4 6 0 -0.104040 1.609699 1.176315 5 1 0 -1.270390 0.414841 2.558040 6 1 0 -0.490450 2.554602 1.545132 7 1 0 0.877906 2.444920 -0.563941 8 1 0 -0.606792 -1.747140 1.527669 9 6 0 1.554593 0.370309 -0.201925 10 6 0 1.052210 -0.913370 0.358266 11 6 0 2.715889 0.499009 -0.857735 12 6 0 1.671977 -2.089189 0.177494 13 1 0 3.068137 1.435149 -1.267322 14 1 0 3.398604 -0.321549 -1.029560 15 1 0 2.584621 -2.204061 -0.387106 16 1 0 1.314911 -3.019203 0.592747 17 16 0 -1.413369 -0.378545 -0.759284 18 8 0 -0.671505 0.826784 -1.161974 19 8 0 -2.768271 -0.485837 -0.315734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388036 0.000000 3 C 2.401351 2.755231 0.000000 4 C 1.412066 2.422616 1.388529 0.000000 5 H 1.091966 2.157107 3.388080 2.167307 0.000000 6 H 2.170810 3.402141 2.159976 1.085440 2.492563 7 H 3.398176 3.831181 1.091541 2.165712 4.299205 8 H 2.151584 1.091713 3.844167 3.412414 2.485193 9 C 2.861956 2.504193 1.488529 2.487307 3.949673 10 C 2.485157 1.477833 2.514536 2.893440 3.463758 11 C 4.172597 3.768194 2.458568 3.650067 5.250240 12 C 3.678503 2.460207 3.776645 4.222990 4.538137 13 H 4.817024 4.638147 2.721079 4.008059 5.873435 14 H 4.873974 4.228373 3.467992 4.567726 5.934025 15 H 4.591611 3.465640 4.232078 4.921174 5.513043 16 H 4.053526 2.730792 4.648997 4.876546 4.726395 17 S 2.754103 2.304942 2.955547 3.068224 3.413875 18 O 2.935773 2.871568 1.943668 2.530330 3.790365 19 O 3.149931 2.979830 4.020516 3.703459 3.363547 6 7 8 9 10 6 H 0.000000 7 H 2.516469 0.000000 8 H 4.303350 4.914522 0.000000 9 C 3.464902 2.212006 3.485208 0.000000 10 C 3.976843 3.486970 2.194302 1.487963 0.000000 11 C 4.503314 2.692780 4.666427 1.339872 2.498259 12 C 5.302011 4.662448 2.670722 2.491359 1.341395 13 H 4.671896 2.512268 5.607498 2.135361 3.496003 14 H 5.479601 3.771481 4.961343 2.136357 2.789602 15 H 5.986191 4.955519 3.749701 2.778962 2.137697 16 H 5.935796 5.602280 2.487000 3.489663 2.135071 17 S 3.842586 3.641437 2.784560 3.111308 2.759355 18 O 3.216607 2.318768 3.723366 2.466896 2.882787 19 O 4.230314 4.684608 3.108217 4.408299 3.902966 11 12 13 14 15 11 C 0.000000 12 C 2.976612 0.000000 13 H 1.080832 4.056811 0.000000 14 H 1.081175 2.750049 1.803254 0.000000 15 H 2.746873 1.079300 3.775237 2.149225 0.000000 16 H 4.055176 1.079286 5.135651 3.775049 1.799092 17 S 4.222626 3.650098 4.861223 4.819895 4.410777 18 O 3.416787 3.973534 3.790268 4.231074 4.515395 19 O 5.598187 4.746558 6.217666 6.210225 5.622353 16 17 18 19 16 H 0.000000 17 S 4.030457 0.000000 18 O 4.670815 1.471509 0.000000 19 O 4.890365 1.429688 2.614484 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 0.571991 -0.375477 1.729734 2 6 0 0.205232 0.822032 1.131318 3 6 0 -0.679679 -1.554086 0.053222 4 6 0 0.121585 -1.598513 1.186367 5 1 0 1.306078 -0.387250 2.538046 6 1 0 0.515355 -2.538829 1.559101 7 1 0 -0.884608 -2.453535 -0.530264 8 1 0 0.622823 1.762708 1.495439 9 6 0 -1.559951 -0.376535 -0.179616 10 6 0 -1.051812 0.913805 0.359692 11 6 0 -2.730665 -0.514167 -0.816595 12 6 0 -1.676563 2.086542 0.176078 13 1 0 -3.087127 -1.455149 -1.211164 14 1 0 -3.417513 0.303306 -0.986649 15 1 0 -2.597777 2.193873 -0.375948 16 1 0 -1.315187 3.021467 0.576304 17 16 0 1.397842 0.371974 -0.789070 18 8 0 0.652448 -0.838829 -1.168126 19 8 0 2.759009 0.486355 -0.366993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588029 0.9422764 0.8590511 ********************************************************************** 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 -1.07008 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77493 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01844 -0.99499 1 1 C 1S 0.13050 -0.26547 -0.16743 0.38709 -0.13405 2 1PX -0.01134 0.06621 0.03450 -0.02426 0.00241 3 1PY 0.01379 0.00096 -0.01110 -0.04455 -0.13033 4 1PZ -0.05635 0.08340 0.03585 -0.05444 0.00745 5 2 C 1S 0.14406 -0.26341 -0.17423 0.14107 -0.34806 6 1PX 0.01457 0.06250 0.03113 0.09306 0.05651 7 1PY -0.04764 0.08562 0.03548 -0.13501 -0.03349 8 1PZ -0.03497 0.02211 -0.00341 0.08531 0.01380 9 3 C 1S 0.08928 -0.31022 -0.14151 0.10934 0.37109 10 1PX 0.02674 -0.01369 0.03191 0.12449 -0.05111 11 1PY 0.03929 -0.09046 -0.02803 -0.04168 0.01022 12 1PZ 0.01721 -0.04568 -0.04841 0.11698 -0.00385 13 4 C 1S 0.10125 -0.27314 -0.14397 0.35313 0.16291 14 1PX 0.00171 0.03622 0.02180 0.02675 -0.07560 15 1PY 0.04799 -0.09255 -0.04753 0.08848 -0.04917 16 1PZ -0.02357 0.05761 0.00837 0.00736 -0.09753 17 5 H 1S 0.03844 -0.07348 -0.05424 0.14773 -0.05681 18 6 H 1S 0.02616 -0.07595 -0.04268 0.13015 0.06585 19 7 H 1S 0.02158 -0.09746 -0.04472 0.02226 0.17206 20 8 H 1S 0.04680 -0.07389 -0.06399 0.03668 -0.16196 21 9 C 1S 0.07720 -0.33125 -0.20270 -0.31859 0.28878 22 1PX 0.03660 -0.05967 0.00521 0.13757 -0.07030 23 1PY 0.00483 -0.00399 -0.01204 -0.08997 -0.19273 24 1PZ 0.01454 -0.03318 -0.02213 0.06776 -0.07197 25 10 C 1S 0.09593 -0.31218 -0.20568 -0.29254 -0.33516 26 1PX 0.03573 -0.02282 0.00693 0.14014 -0.05899 27 1PY -0.02633 0.06634 0.01796 -0.06304 -0.17930 28 1PZ 0.00354 -0.00080 -0.00965 0.08623 -0.06566 29 11 C 1S 0.01833 -0.14987 -0.12289 -0.34721 0.30609 30 1PX 0.01551 -0.07823 -0.04867 -0.08863 0.09071 31 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 32 1PZ 0.00751 -0.04285 -0.03231 -0.05186 0.03915 33 12 C 1S 0.02725 -0.13590 -0.11834 -0.31355 -0.33671 34 1PX 0.01406 -0.03616 -0.02340 -0.02109 -0.08535 35 1PY -0.01846 0.07561 0.05402 0.10385 0.07289 36 1PZ 0.00299 -0.00849 -0.00912 0.00721 -0.03917 37 13 H 1S 0.00530 -0.04993 -0.04145 -0.11962 0.14042 38 14 H 1S 0.00558 -0.05135 -0.04642 -0.15121 0.08967 39 15 H 1S 0.00721 -0.04805 -0.04422 -0.14004 -0.10425 40 16 H 1S 0.00969 -0.04319 -0.04043 -0.10476 -0.14794 41 17 S 1S 0.60942 0.10624 0.10004 -0.04459 -0.02019 42 1PX 0.12717 0.26904 -0.26939 -0.00179 0.05264 43 1PY -0.16395 0.07766 -0.24169 0.01687 -0.02016 44 1PZ 0.06222 0.02617 -0.14677 0.04498 -0.02511 45 1D 0 -0.04558 -0.01300 -0.01208 0.00825 -0.00665 46 1D+1 0.04294 0.02581 -0.00206 -0.00744 0.00662 47 1D-1 0.02213 -0.00051 0.02331 -0.00652 -0.00421 48 1D+2 0.03778 0.04198 -0.05627 -0.00151 0.00713 49 1D-2 0.05142 -0.00476 0.04212 -0.00734 0.00320 50 18 O 1S 0.38056 -0.21625 0.61733 -0.07584 0.03550 51 1PX 0.12127 0.03942 0.10593 -0.01915 -0.03751 52 1PY 0.16582 -0.03558 0.17026 -0.03688 -0.03340 53 1PZ 0.08651 -0.05815 0.03296 0.02404 0.02383 54 19 O 1S 0.46269 0.40687 -0.38588 -0.02776 0.07634 55 1PX -0.25081 -0.14056 0.09903 0.01003 -0.00910 56 1PY -0.04852 -0.00711 -0.02095 0.00250 -0.00684 57 1PZ -0.07108 -0.05442 0.01867 0.01521 -0.01370 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77493 -0.74983 -0.71956 1 1 C 1S 0.29102 0.27481 -0.05393 -0.15731 0.20192 2 1PX 0.03889 0.05562 0.02952 -0.02268 0.10865 3 1PY 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23 1PY 0.01448 0.05180 -0.27499 -0.00481 -0.16361 24 1PZ -0.09954 -0.09090 -0.11059 -0.01141 -0.00700 25 10 C 1S -0.13669 -0.13256 -0.22260 -0.01158 -0.20530 26 1PX 0.08551 -0.19026 0.12505 0.08292 -0.15205 27 1PY -0.14356 0.18822 0.25555 0.04219 -0.01519 28 1PZ 0.03764 -0.06497 0.12043 0.01195 -0.10740 29 11 C 1S 0.36802 0.26027 0.17629 0.10778 -0.22132 30 1PX 0.01916 -0.08248 -0.11020 -0.07725 0.20028 31 1PY 0.00186 0.03998 -0.12433 -0.01261 -0.03573 32 1PZ 0.01034 -0.03103 -0.08885 -0.03646 0.08853 33 12 C 1S -0.31827 0.32232 0.18888 -0.03281 0.23913 34 1PX -0.02456 -0.07424 0.01265 0.03136 -0.14370 35 1PY 0.02426 0.04528 0.17896 0.01054 0.16594 36 1PZ -0.00798 -0.03195 0.03870 0.00527 -0.06507 37 13 H 1S 0.16219 0.12232 0.18649 0.08055 -0.14873 38 14 H 1S 0.15699 0.17644 0.08390 0.07626 -0.19596 39 15 H 1S -0.12579 0.20263 0.08858 -0.02814 0.20768 40 16 H 1S -0.14102 0.15068 0.19036 -0.00355 0.15957 41 17 S 1S 0.03620 -0.02965 -0.05050 0.48303 0.18343 42 1PX -0.03572 0.03719 0.00155 -0.07598 -0.00604 43 1PY 0.00525 -0.05085 0.02053 0.04411 0.00631 44 1PZ 0.02393 -0.05017 0.04850 0.00854 -0.00187 45 1D 0 0.00806 -0.00297 0.00464 0.00743 0.00293 46 1D+1 -0.00347 0.00692 -0.00344 -0.00859 0.00190 47 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 48 1D+2 -0.00693 -0.00902 -0.00030 -0.01231 0.00127 49 1D-2 -0.00058 0.00460 -0.00454 -0.00297 0.00176 50 18 O 1S -0.03826 0.04952 0.10109 -0.46680 -0.17063 51 1PX 0.03849 0.07467 -0.06048 0.15649 0.00897 52 1PY 0.04799 0.00618 -0.09045 0.24146 0.09270 53 1PZ -0.03252 -0.03577 0.01854 0.06521 0.03339 54 19 O 1S -0.07647 0.00484 0.03295 -0.46372 -0.18799 55 1PX -0.00414 0.01111 0.01150 -0.22389 -0.10926 56 1PY 0.00240 -0.01338 0.00991 -0.00807 -0.01133 57 1PZ 0.01258 -0.01124 0.02396 -0.05704 -0.02904 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54764 1 1 C 1S -0.03603 0.01086 -0.17097 -0.06866 -0.00836 2 1PX -0.21682 0.13293 -0.10669 0.15192 0.15649 3 1PY 0.05257 0.25670 0.10026 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43 1PY -0.02535 0.01396 -0.03439 0.16476 -0.18620 44 1PZ 0.08930 0.11881 -0.03174 0.37485 0.03898 45 1D 0 -0.00047 0.00587 0.00422 0.01051 0.00124 46 1D+1 -0.00697 -0.00233 0.00040 0.00454 -0.00197 47 1D-1 -0.01288 -0.01429 0.01518 -0.03002 0.01069 48 1D+2 0.00107 0.00135 -0.01899 0.02440 -0.05890 49 1D-2 0.00368 -0.00881 0.00337 0.00579 0.03261 50 18 O 1S -0.02230 0.02097 0.01658 0.08213 -0.25917 51 1PX -0.04841 -0.04882 0.10774 -0.35967 0.10631 52 1PY 0.00072 -0.11718 0.04660 -0.12872 0.44964 53 1PZ 0.12385 0.10716 -0.06730 0.28539 0.21337 54 19 O 1S 0.05703 -0.07680 0.07430 -0.02912 0.33213 55 1PX 0.03923 -0.09269 0.09428 -0.14361 0.45358 56 1PY -0.01046 -0.00731 -0.00007 0.10522 -0.06812 57 1PZ 0.05968 0.04836 0.02202 0.24996 0.28059 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 1 1 C 1S -0.01959 -0.02960 0.03579 0.06212 0.00077 2 1PX 0.05696 0.10391 -0.16383 0.04345 0.13687 3 1PY -0.02880 -0.10248 0.04082 -0.09809 0.33609 4 1PZ 0.18675 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0.12618 44 1PZ -0.22080 -0.02565 -0.15121 -0.07984 0.05241 45 1D 0 -0.00458 -0.00826 0.00581 -0.00754 0.00090 46 1D+1 0.00501 0.01032 0.00523 -0.00600 0.02154 47 1D-1 0.02487 0.00603 0.03029 0.00415 0.00906 48 1D+2 0.04148 0.01005 0.01762 0.00295 0.00732 49 1D-2 0.03843 0.02298 0.06943 0.02534 0.04158 50 18 O 1S 0.06372 0.05259 0.02826 -0.03304 0.05502 51 1PX -0.22423 -0.07818 -0.23848 -0.07236 -0.09807 52 1PY 0.13516 0.00692 0.23939 0.11091 0.02665 53 1PZ -0.27260 -0.00749 -0.20863 0.00305 -0.00489 54 19 O 1S 0.02653 -0.03046 0.11476 0.05546 -0.00250 55 1PX 0.01985 -0.06212 0.13243 0.08933 -0.07641 56 1PY 0.26601 0.11156 0.40083 0.11164 0.21152 57 1PZ -0.18404 -0.03846 -0.05295 -0.04792 0.08919 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 1 1 C 1S 0.00334 -0.02448 -0.01578 -0.00671 -0.00552 2 1PX -0.09077 -0.17833 -0.05465 -0.09651 0.15389 3 1PY -0.05895 0.15369 0.09927 -0.12719 0.08291 4 1PZ 0.11424 -0.17852 0.17032 -0.11657 -0.10200 5 2 C 1S 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11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628708 Mulliken charges: 1 1 C 0.003156 2 C -0.349693 3 C 0.122892 4 C -0.353769 5 H 0.146565 6 H 0.172585 7 H 0.145133 8 H 0.171415 9 C -0.008107 10 C 0.099431 11 C -0.327568 12 C -0.400771 13 H 0.158193 14 H 0.160330 15 H 0.161895 16 H 0.161328 17 S 1.189861 18 O -0.624167 19 O -0.628708 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149721 2 C -0.178277 3 C 0.268025 4 C -0.181184 9 C -0.008107 10 C 0.099431 11 C -0.009046 12 C -0.077548 17 S 1.189861 18 O -0.624167 19 O -0.628708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4733 Y= 0.3386 Z= 0.0814 Tot= 2.4977 N-N= 3.477654373542D+02 E-N=-6.237584664099D+02 KE=-3.449013964251D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170729 -0.928039 2 O -1.109361 -1.039656 3 O -1.070077 -0.910540 4 O -1.018436 -1.022804 5 O -0.994990 -1.003379 6 O -0.902397 -0.909152 7 O -0.850862 -0.862413 8 O -0.774925 -0.775787 9 O -0.749834 -0.639453 10 O -0.719565 -0.713602 11 O -0.636355 -0.628317 12 O -0.612127 -0.580058 13 O -0.603502 -0.608320 14 O -0.586169 -0.493946 15 O -0.547638 -0.401894 16 O -0.543861 -0.468378 17 O -0.528225 -0.520677 18 O -0.521172 -0.435056 19 O -0.514938 -0.520560 20 O -0.494119 -0.478174 21 O -0.473587 -0.384946 22 O -0.457191 -0.441307 23 O -0.444292 -0.383702 24 O -0.437596 -0.394324 25 O -0.426625 -0.333367 26 O -0.405890 -0.387242 27 O -0.375552 -0.363649 28 O -0.350533 -0.278902 29 O -0.314145 -0.337426 30 V -0.032864 -0.297180 31 V -0.015019 -0.161514 32 V 0.014973 -0.156431 33 V 0.024359 -0.268617 34 V 0.047547 -0.207662 35 V 0.079100 -0.202443 36 V 0.097065 -0.080020 37 V 0.130776 -0.220407 38 V 0.134646 -0.223532 39 V 0.148241 -0.239205 40 V 0.163239 -0.183413 41 V 0.169329 -0.213332 42 V 0.184617 -0.243099 43 V 0.193205 -0.210251 44 V 0.202721 -0.185518 45 V 0.207496 -0.241324 46 V 0.209039 -0.240916 47 V 0.211129 -0.227797 48 V 0.215968 -0.239471 49 V 0.219396 -0.240656 50 V 0.221913 -0.234869 51 V 0.226228 -0.247096 52 V 0.233677 -0.249052 53 V 0.269957 -0.070483 54 V 0.280090 -0.125986 55 V 0.285777 -0.105900 56 V 0.291384 -0.109250 57 V 0.322450 -0.042690 Total kinetic energy from orbitals=-3.449013964251D+01 1|1| IMPERIAL COLLEGE-CHWS-120|FTS|RPM6|ZDO|C8H8O2S1|ST4215|24-Oct-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.5485137556 ,0.3932469244,1.7390046462|C,-0.192966502,-0.8111143711,1.147613324|C, 0.6800802384,1.5519608875,0.0318353061|C,-0.1040404145,1.6096985383,1. 1763151593|H,-1.2703898583,0.4148405387,2.5580398426|H,-0.4904501418,2 .5546020398,1.5451317182|H,0.8779064107,2.4449203237,-0.5639412114|H,- 0.60679185,-1.7471395925,1.5276691669|C,1.5545934651,0.370309184,-0.20 1925038|C,1.0522101651,-0.9133697533,0.3582662015|C,2.7158886647,0.499 0092184,-0.857734584|C,1.6719768313,-2.0891886915,0.1774936418|H,3.068 1370853,1.4351491486,-1.2673215562|H,3.3986043723,-0.3215485834,-1.029 5597417|H,2.5846213621,-2.2040607644,-0.3871063201|H,1.3149114772,-3.0 192029735,0.5927473899|S,-1.4133693961,-0.3785451594,-0.7592842697|O,- 0.6715047661,0.8267835922,-1.161974488|O,-2.7682713878,-0.4858365066,- 0.3157341874||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=5.1 53e-009|RMSF=2.740e-006|Dipole=0.9731955,-0.1348268,0.0188333|PG=C01 [ X(C8H8O2S1)]||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 24 16:41:27 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_TS_optfreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5485137556,0.3932469244,1.7390046462 C,0,-0.192966502,-0.8111143711,1.147613324 C,0,0.6800802384,1.5519608875,0.0318353061 C,0,-0.1040404145,1.6096985383,1.1763151593 H,0,-1.2703898583,0.4148405387,2.5580398426 H,0,-0.4904501418,2.5546020398,1.5451317182 H,0,0.8779064107,2.4449203237,-0.5639412114 H,0,-0.60679185,-1.7471395925,1.5276691669 C,0,1.5545934651,0.370309184,-0.201925038 C,0,1.0522101651,-0.9133697533,0.3582662015 C,0,2.7158886647,0.4990092184,-0.857734584 C,0,1.6719768313,-2.0891886915,0.1774936418 H,0,3.0681370853,1.4351491486,-1.2673215562 H,0,3.3986043723,-0.3215485834,-1.0295597417 H,0,2.5846213621,-2.2040607644,-0.3871063201 H,0,1.3149114772,-3.0192029735,0.5927473899 S,0,-1.4133693961,-0.3785451594,-0.7592842697 O,0,-0.6715047661,0.8267835922,-1.161974488 O,0,-2.7682713878,-0.4858365066,-0.3157341874 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(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.9437 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.488 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3399 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.806 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4021 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3365 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9017 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.2274 calculate D2E/DX2 analytically ! ! A6 A(8,2,10) 116.4875 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.2122 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 119.6182 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 97.4162 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 117.2083 calculate D2E/DX2 analytically ! ! A11 A(7,3,18) 95.5093 calculate D2E/DX2 analytically ! ! A12 A(9,3,18) 90.9111 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.059 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.1639 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.1511 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 115.3007 calculate D2E/DX2 analytically ! ! A17 A(3,9,11) 120.6514 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 124.0399 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 115.2059 calculate D2E/DX2 analytically ! ! A20 A(2,10,12) 121.4616 calculate D2E/DX2 analytically ! ! A21 A(9,10,12) 123.3318 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 123.4457 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 123.517 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.0372 calculate D2E/DX2 analytically ! ! A25 A(10,12,15) 123.675 calculate D2E/DX2 analytically ! ! A26 A(10,12,16) 123.4098 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 112.9114 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6199 calculate D2E/DX2 analytically ! ! A29 A(3,18,17) 119.2159 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.5973 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 26.8872 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -2.3907 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -160.9063 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.2347 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 171.2704 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.0552 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -1.0194 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -23.6587 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,12) 156.0554 calculate D2E/DX2 analytically ! ! D11 D(8,2,10,9) 177.1182 calculate D2E/DX2 analytically ! ! D12 D(8,2,10,12) -3.1677 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.0501 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.8928 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -29.3279 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 159.7292 calculate D2E/DX2 analytically ! ! D17 D(18,3,4,1) 65.9764 calculate D2E/DX2 analytically ! ! D18 D(18,3,4,6) -104.9666 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) 30.626 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,11) -148.3908 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,10) -165.1074 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,11) 15.8758 calculate D2E/DX2 analytically ! ! D23 D(18,3,9,10) -68.4379 calculate D2E/DX2 analytically ! ! D24 D(18,3,9,11) 112.5453 calculate D2E/DX2 analytically ! ! D25 D(4,3,18,17) -51.464 calculate D2E/DX2 analytically ! ! D26 D(7,3,18,17) -173.9817 calculate D2E/DX2 analytically ! ! D27 D(9,3,18,17) 68.5705 calculate D2E/DX2 analytically ! ! D28 D(3,9,10,2) -4.1744 calculate D2E/DX2 analytically ! ! D29 D(3,9,10,12) 176.1174 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,2) 174.8048 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,12) -4.9034 calculate D2E/DX2 analytically ! ! D32 D(3,9,11,13) -1.5488 calculate D2E/DX2 analytically ! ! D33 D(3,9,11,14) 178.2724 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,13) 179.5239 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,14) -0.6549 calculate D2E/DX2 analytically ! ! D36 D(2,10,12,15) -179.6608 calculate D2E/DX2 analytically ! ! D37 D(2,10,12,16) -0.4221 calculate D2E/DX2 analytically ! ! D38 D(9,10,12,15) 0.0297 calculate D2E/DX2 analytically ! ! D39 D(9,10,12,16) 179.2684 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,3) 106.336 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 -0.548514 0.393247 1.739005 2 6 0 -0.192967 -0.811114 1.147613 3 6 0 0.680080 1.551961 0.031835 4 6 0 -0.104040 1.609699 1.176315 5 1 0 -1.270390 0.414841 2.558040 6 1 0 -0.490450 2.554602 1.545132 7 1 0 0.877906 2.444920 -0.563941 8 1 0 -0.606792 -1.747140 1.527669 9 6 0 1.554593 0.370309 -0.201925 10 6 0 1.052210 -0.913370 0.358266 11 6 0 2.715889 0.499009 -0.857735 12 6 0 1.671977 -2.089189 0.177494 13 1 0 3.068137 1.435149 -1.267322 14 1 0 3.398604 -0.321549 -1.029560 15 1 0 2.584621 -2.204061 -0.387106 16 1 0 1.314911 -3.019203 0.592747 17 16 0 -1.413369 -0.378545 -0.759284 18 8 0 -0.671505 0.826784 -1.161974 19 8 0 -2.768271 -0.485837 -0.315734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388036 0.000000 3 C 2.401351 2.755231 0.000000 4 C 1.412066 2.422616 1.388529 0.000000 5 H 1.091966 2.157107 3.388080 2.167307 0.000000 6 H 2.170810 3.402141 2.159976 1.085440 2.492563 7 H 3.398176 3.831181 1.091541 2.165712 4.299205 8 H 2.151584 1.091713 3.844167 3.412414 2.485193 9 C 2.861956 2.504193 1.488529 2.487307 3.949673 10 C 2.485157 1.477833 2.514536 2.893440 3.463758 11 C 4.172597 3.768194 2.458568 3.650067 5.250240 12 C 3.678503 2.460207 3.776645 4.222990 4.538137 13 H 4.817024 4.638147 2.721079 4.008059 5.873435 14 H 4.873974 4.228373 3.467992 4.567726 5.934025 15 H 4.591611 3.465640 4.232078 4.921174 5.513043 16 H 4.053526 2.730792 4.648997 4.876546 4.726395 17 S 2.754103 2.304942 2.955547 3.068224 3.413875 18 O 2.935773 2.871568 1.943668 2.530330 3.790365 19 O 3.149931 2.979830 4.020516 3.703459 3.363547 6 7 8 9 10 6 H 0.000000 7 H 2.516469 0.000000 8 H 4.303350 4.914522 0.000000 9 C 3.464902 2.212006 3.485208 0.000000 10 C 3.976843 3.486970 2.194302 1.487963 0.000000 11 C 4.503314 2.692780 4.666427 1.339872 2.498259 12 C 5.302011 4.662448 2.670722 2.491359 1.341395 13 H 4.671896 2.512268 5.607498 2.135361 3.496003 14 H 5.479601 3.771481 4.961343 2.136357 2.789602 15 H 5.986191 4.955519 3.749701 2.778962 2.137697 16 H 5.935796 5.602280 2.487000 3.489663 2.135071 17 S 3.842586 3.641437 2.784560 3.111308 2.759355 18 O 3.216607 2.318768 3.723366 2.466896 2.882787 19 O 4.230314 4.684608 3.108217 4.408299 3.902966 11 12 13 14 15 11 C 0.000000 12 C 2.976612 0.000000 13 H 1.080832 4.056811 0.000000 14 H 1.081175 2.750049 1.803254 0.000000 15 H 2.746873 1.079300 3.775237 2.149225 0.000000 16 H 4.055176 1.079286 5.135651 3.775049 1.799092 17 S 4.222626 3.650098 4.861223 4.819895 4.410777 18 O 3.416787 3.973534 3.790268 4.231074 4.515395 19 O 5.598187 4.746558 6.217666 6.210225 5.622353 16 17 18 19 16 H 0.000000 17 S 4.030457 0.000000 18 O 4.670815 1.471509 0.000000 19 O 4.890365 1.429688 2.614484 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 0.571991 -0.375477 1.729734 2 6 0 0.205232 0.822032 1.131318 3 6 0 -0.679679 -1.554086 0.053222 4 6 0 0.121585 -1.598513 1.186367 5 1 0 1.306078 -0.387250 2.538046 6 1 0 0.515355 -2.538829 1.559101 7 1 0 -0.884608 -2.453535 -0.530264 8 1 0 0.622823 1.762708 1.495439 9 6 0 -1.559951 -0.376535 -0.179616 10 6 0 -1.051812 0.913805 0.359692 11 6 0 -2.730665 -0.514167 -0.816595 12 6 0 -1.676563 2.086542 0.176078 13 1 0 -3.087127 -1.455149 -1.211164 14 1 0 -3.417513 0.303306 -0.986649 15 1 0 -2.597777 2.193873 -0.375948 16 1 0 -1.315187 3.021467 0.576304 17 16 0 1.397842 0.371974 -0.789070 18 8 0 0.652448 -0.838829 -1.168126 19 8 0 2.759009 0.486355 -0.366993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588029 0.9422764 0.8590511 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.080906774085 -0.709549278280 3.268723754564 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 0.387832598963 1.553416012243 2.137880792843 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 -1.284406690419 -2.936796931389 0.100575367285 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.229761789436 -3.020751686686 2.241907843056 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.468129100726 -0.731796337097 4.796212369918 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.973880322789 -4.797691616188 2.946274223690 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 H7 Shell 7 S 6 bf 19 - 19 -1.671666275209 -4.636510079537 -1.002053849903 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 20 - 20 1.176965529162 3.331034960303 2.825970610289 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 C9 Shell 9 SP 6 bf 21 - 24 -2.947879476270 -0.711548380308 -0.339424597698 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 C10 Shell 10 SP 6 bf 25 - 28 -1.987637550846 1.726841097892 0.679719225168 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -5.160208121317 -0.971633907735 -1.543141560079 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -3.168244311424 3.942993468556 0.332739673623 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -5.833824957774 -2.749833401657 -2.288768272115 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -6.458162883592 0.573165277429 -1.864495720588 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -4.909087092995 4.145819894216 -0.710438703975 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -2.485342528994 5.709745578383 1.089056587779 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 2.641537817785 0.702929705624 -1.491125742066 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 1.232948670306 -1.585157434632 -2.207437977097 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.213770533203 0.919078443182 -0.693515568479 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7654373542 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:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_endo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061609785E-02 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-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=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-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 -1.07008 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77493 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01844 -0.99499 1 1 C 1S 0.13050 -0.26547 -0.16743 0.38709 -0.13405 2 1PX -0.01134 0.06621 0.03450 -0.02426 0.00241 3 1PY 0.01379 0.00096 -0.01110 -0.04455 -0.13033 4 1PZ -0.05635 0.08340 0.03585 -0.05444 0.00745 5 2 C 1S 0.14406 -0.26341 -0.17423 0.14107 -0.34806 6 1PX 0.01457 0.06250 0.03113 0.09306 0.05651 7 1PY -0.04764 0.08562 0.03548 -0.13501 -0.03349 8 1PZ -0.03497 0.02211 -0.00341 0.08531 0.01380 9 3 C 1S 0.08928 -0.31022 -0.14151 0.10934 0.37109 10 1PX 0.02674 -0.01369 0.03191 0.12449 -0.05111 11 1PY 0.03929 -0.09046 -0.02803 -0.04168 0.01022 12 1PZ 0.01721 -0.04568 -0.04841 0.11698 -0.00385 13 4 C 1S 0.10125 -0.27314 -0.14397 0.35313 0.16291 14 1PX 0.00171 0.03622 0.02180 0.02675 -0.07560 15 1PY 0.04799 -0.09255 -0.04753 0.08848 -0.04917 16 1PZ -0.02357 0.05761 0.00837 0.00736 -0.09753 17 5 H 1S 0.03844 -0.07348 -0.05424 0.14773 -0.05681 18 6 H 1S 0.02616 -0.07595 -0.04268 0.13015 0.06585 19 7 H 1S 0.02158 -0.09746 -0.04472 0.02226 0.17206 20 8 H 1S 0.04680 -0.07389 -0.06399 0.03668 -0.16196 21 9 C 1S 0.07720 -0.33125 -0.20270 -0.31859 0.28878 22 1PX 0.03660 -0.05967 0.00521 0.13757 -0.07030 23 1PY 0.00483 -0.00399 -0.01204 -0.08997 -0.19273 24 1PZ 0.01454 -0.03318 -0.02213 0.06776 -0.07197 25 10 C 1S 0.09593 -0.31218 -0.20568 -0.29254 -0.33516 26 1PX 0.03573 -0.02282 0.00693 0.14014 -0.05899 27 1PY -0.02633 0.06634 0.01796 -0.06304 -0.17930 28 1PZ 0.00354 -0.00080 -0.00965 0.08623 -0.06566 29 11 C 1S 0.01833 -0.14987 -0.12289 -0.34721 0.30609 30 1PX 0.01551 -0.07823 -0.04867 -0.08863 0.09071 31 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 32 1PZ 0.00751 -0.04285 -0.03231 -0.05186 0.03915 33 12 C 1S 0.02725 -0.13590 -0.11834 -0.31355 -0.33671 34 1PX 0.01406 -0.03616 -0.02340 -0.02109 -0.08535 35 1PY -0.01846 0.07561 0.05402 0.10385 0.07289 36 1PZ 0.00299 -0.00849 -0.00912 0.00721 -0.03917 37 13 H 1S 0.00530 -0.04993 -0.04145 -0.11962 0.14042 38 14 H 1S 0.00558 -0.05135 -0.04642 -0.15121 0.08967 39 15 H 1S 0.00721 -0.04805 -0.04422 -0.14004 -0.10425 40 16 H 1S 0.00969 -0.04319 -0.04043 -0.10476 -0.14794 41 17 S 1S 0.60942 0.10624 0.10004 -0.04459 -0.02019 42 1PX 0.12717 0.26904 -0.26939 -0.00179 0.05264 43 1PY -0.16395 0.07766 -0.24169 0.01687 -0.02016 44 1PZ 0.06222 0.02617 -0.14677 0.04498 -0.02511 45 1D 0 -0.04558 -0.01300 -0.01208 0.00825 -0.00665 46 1D+1 0.04294 0.02581 -0.00206 -0.00744 0.00662 47 1D-1 0.02213 -0.00051 0.02331 -0.00652 -0.00421 48 1D+2 0.03778 0.04198 -0.05627 -0.00151 0.00713 49 1D-2 0.05142 -0.00476 0.04212 -0.00734 0.00320 50 18 O 1S 0.38056 -0.21625 0.61733 -0.07584 0.03550 51 1PX 0.12127 0.03942 0.10593 -0.01915 -0.03751 52 1PY 0.16582 -0.03558 0.17026 -0.03688 -0.03340 53 1PZ 0.08651 -0.05815 0.03296 0.02404 0.02383 54 19 O 1S 0.46269 0.40687 -0.38588 -0.02776 0.07634 55 1PX -0.25081 -0.14056 0.09903 0.01003 -0.00910 56 1PY -0.04852 -0.00711 -0.02095 0.00250 -0.00684 57 1PZ -0.07108 -0.05442 0.01867 0.01521 -0.01370 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77493 -0.74983 -0.71956 1 1 C 1S 0.29102 0.27481 -0.05393 -0.15731 0.20192 2 1PX 0.03889 0.05562 0.02952 -0.02268 0.10865 3 1PY 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23 1PY 0.01448 0.05180 -0.27499 -0.00481 -0.16361 24 1PZ -0.09954 -0.09090 -0.11059 -0.01141 -0.00700 25 10 C 1S -0.13669 -0.13256 -0.22260 -0.01158 -0.20530 26 1PX 0.08551 -0.19026 0.12505 0.08292 -0.15205 27 1PY -0.14356 0.18822 0.25555 0.04219 -0.01519 28 1PZ 0.03764 -0.06497 0.12043 0.01195 -0.10740 29 11 C 1S 0.36802 0.26027 0.17629 0.10778 -0.22132 30 1PX 0.01916 -0.08248 -0.11020 -0.07725 0.20028 31 1PY 0.00186 0.03998 -0.12433 -0.01261 -0.03573 32 1PZ 0.01034 -0.03103 -0.08885 -0.03646 0.08853 33 12 C 1S -0.31827 0.32232 0.18888 -0.03281 0.23913 34 1PX -0.02456 -0.07424 0.01265 0.03136 -0.14370 35 1PY 0.02426 0.04528 0.17896 0.01054 0.16594 36 1PZ -0.00798 -0.03195 0.03870 0.00527 -0.06507 37 13 H 1S 0.16219 0.12232 0.18649 0.08055 -0.14873 38 14 H 1S 0.15699 0.17644 0.08390 0.07626 -0.19596 39 15 H 1S -0.12579 0.20263 0.08858 -0.02814 0.20768 40 16 H 1S -0.14102 0.15068 0.19036 -0.00355 0.15957 41 17 S 1S 0.03620 -0.02965 -0.05050 0.48303 0.18343 42 1PX -0.03572 0.03719 0.00155 -0.07598 -0.00604 43 1PY 0.00525 -0.05085 0.02053 0.04411 0.00631 44 1PZ 0.02393 -0.05017 0.04850 0.00854 -0.00187 45 1D 0 0.00806 -0.00297 0.00464 0.00743 0.00293 46 1D+1 -0.00347 0.00692 -0.00344 -0.00859 0.00190 47 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 48 1D+2 -0.00693 -0.00902 -0.00030 -0.01231 0.00127 49 1D-2 -0.00058 0.00460 -0.00454 -0.00297 0.00176 50 18 O 1S -0.03826 0.04952 0.10109 -0.46680 -0.17063 51 1PX 0.03849 0.07467 -0.06048 0.15649 0.00897 52 1PY 0.04799 0.00618 -0.09045 0.24146 0.09270 53 1PZ -0.03252 -0.03577 0.01854 0.06521 0.03339 54 19 O 1S -0.07647 0.00484 0.03295 -0.46372 -0.18799 55 1PX -0.00414 0.01111 0.01150 -0.22389 -0.10926 56 1PY 0.00240 -0.01338 0.00991 -0.00807 -0.01133 57 1PZ 0.01258 -0.01124 0.02396 -0.05704 -0.02904 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54764 1 1 C 1S -0.03603 0.01086 -0.17097 -0.06866 -0.00836 2 1PX -0.21682 0.13293 -0.10669 0.15192 0.15649 3 1PY 0.05257 0.25670 0.10026 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43 1PY -0.02535 0.01396 -0.03439 0.16476 -0.18620 44 1PZ 0.08930 0.11881 -0.03174 0.37485 0.03898 45 1D 0 -0.00047 0.00587 0.00422 0.01051 0.00124 46 1D+1 -0.00697 -0.00233 0.00040 0.00454 -0.00197 47 1D-1 -0.01288 -0.01429 0.01518 -0.03002 0.01069 48 1D+2 0.00107 0.00135 -0.01899 0.02440 -0.05890 49 1D-2 0.00368 -0.00881 0.00337 0.00579 0.03261 50 18 O 1S -0.02230 0.02097 0.01658 0.08213 -0.25917 51 1PX -0.04841 -0.04882 0.10774 -0.35967 0.10631 52 1PY 0.00072 -0.11718 0.04660 -0.12872 0.44964 53 1PZ 0.12385 0.10716 -0.06730 0.28539 0.21337 54 19 O 1S 0.05703 -0.07680 0.07430 -0.02912 0.33213 55 1PX 0.03923 -0.09269 0.09428 -0.14361 0.45358 56 1PY -0.01046 -0.00731 -0.00007 0.10522 -0.06812 57 1PZ 0.05968 0.04836 0.02202 0.24996 0.28059 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 1 1 C 1S -0.01959 -0.02960 0.03579 0.06212 0.00077 2 1PX 0.05696 0.10391 -0.16383 0.04345 0.13687 3 1PY -0.02880 -0.10248 0.04082 -0.09809 0.33609 4 1PZ 0.18675 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0.12618 44 1PZ -0.22080 -0.02565 -0.15121 -0.07984 0.05241 45 1D 0 -0.00458 -0.00826 0.00581 -0.00754 0.00090 46 1D+1 0.00501 0.01032 0.00523 -0.00600 0.02154 47 1D-1 0.02487 0.00603 0.03029 0.00415 0.00906 48 1D+2 0.04148 0.01005 0.01762 0.00295 0.00732 49 1D-2 0.03843 0.02298 0.06943 0.02534 0.04158 50 18 O 1S 0.06372 0.05259 0.02826 -0.03304 0.05502 51 1PX -0.22423 -0.07818 -0.23848 -0.07236 -0.09807 52 1PY 0.13516 0.00692 0.23939 0.11091 0.02665 53 1PZ -0.27260 -0.00749 -0.20863 0.00305 -0.00489 54 19 O 1S 0.02653 -0.03046 0.11476 0.05546 -0.00250 55 1PX 0.01985 -0.06212 0.13243 0.08933 -0.07641 56 1PY 0.26601 0.11156 0.40083 0.11164 0.21152 57 1PZ -0.18404 -0.03846 -0.05295 -0.04792 0.08919 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 1 1 C 1S 0.00334 -0.02448 -0.01578 -0.00671 -0.00552 2 1PX -0.09077 -0.17833 -0.05465 -0.09651 0.15389 3 1PY -0.05895 0.15369 0.09927 -0.12719 0.08291 4 1PZ 0.11424 -0.17852 0.17032 -0.11657 -0.10200 5 2 C 1S 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11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628708 Mulliken charges: 1 1 C 0.003156 2 C -0.349693 3 C 0.122892 4 C -0.353769 5 H 0.146565 6 H 0.172585 7 H 0.145133 8 H 0.171415 9 C -0.008107 10 C 0.099431 11 C -0.327568 12 C -0.400771 13 H 0.158193 14 H 0.160330 15 H 0.161895 16 H 0.161328 17 S 1.189861 18 O -0.624167 19 O -0.628708 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149721 2 C -0.178277 3 C 0.268025 4 C -0.181184 9 C -0.008107 10 C 0.099431 11 C -0.009046 12 C -0.077548 17 S 1.189861 18 O -0.624167 19 O -0.628708 APT charges: 1 1 C 0.309545 2 C -0.612422 3 C 0.339127 4 C -0.744538 5 H 0.163260 6 H 0.217052 7 H 0.145199 8 H 0.185962 9 C -0.023573 10 C 0.219187 11 C -0.397898 12 C -0.519296 13 H 0.215829 14 H 0.166712 15 H 0.170379 16 H 0.218239 17 S 1.275760 18 O -0.566514 19 O -0.762039 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472805 2 C -0.426460 3 C 0.484326 4 C -0.527486 9 C -0.023573 10 C 0.219187 11 C -0.015356 12 C -0.130677 17 S 1.275760 18 O -0.566514 19 O -0.762039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4733 Y= 0.3386 Z= 0.0814 Tot= 2.4977 N-N= 3.477654373542D+02 E-N=-6.237584664086D+02 KE=-3.449013964325D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170729 -0.928039 2 O -1.109361 -1.039656 3 O -1.070077 -0.910540 4 O -1.018436 -1.022804 5 O -0.994990 -1.003379 6 O -0.902397 -0.909152 7 O -0.850862 -0.862413 8 O -0.774925 -0.775787 9 O -0.749834 -0.639453 10 O -0.719565 -0.713602 11 O -0.636355 -0.628317 12 O -0.612127 -0.580058 13 O -0.603502 -0.608320 14 O -0.586169 -0.493946 15 O -0.547638 -0.401894 16 O -0.543861 -0.468378 17 O -0.528225 -0.520677 18 O -0.521172 -0.435056 19 O -0.514938 -0.520560 20 O -0.494119 -0.478174 21 O -0.473587 -0.384946 22 O -0.457191 -0.441307 23 O -0.444292 -0.383702 24 O -0.437596 -0.394324 25 O -0.426625 -0.333367 26 O -0.405890 -0.387242 27 O -0.375552 -0.363649 28 O -0.350533 -0.278902 29 O -0.314145 -0.337426 30 V -0.032864 -0.297180 31 V -0.015019 -0.161514 32 V 0.014973 -0.156431 33 V 0.024359 -0.268617 34 V 0.047547 -0.207662 35 V 0.079100 -0.202443 36 V 0.097065 -0.080020 37 V 0.130776 -0.220407 38 V 0.134646 -0.223532 39 V 0.148241 -0.239205 40 V 0.163239 -0.183413 41 V 0.169329 -0.213332 42 V 0.184617 -0.243099 43 V 0.193205 -0.210251 44 V 0.202721 -0.185518 45 V 0.207496 -0.241324 46 V 0.209039 -0.240916 47 V 0.211129 -0.227797 48 V 0.215968 -0.239471 49 V 0.219396 -0.240656 50 V 0.221913 -0.234869 51 V 0.226228 -0.247096 52 V 0.233677 -0.249052 53 V 0.269957 -0.070483 54 V 0.280090 -0.125986 55 V 0.285777 -0.105900 56 V 0.291384 -0.109250 57 V 0.322450 -0.042690 Total kinetic energy from orbitals=-3.449013964325D+01 Exact polarizability: 120.735 11.410 119.329 18.427 3.486 76.853 Approx polarizability: 95.244 15.576 98.098 20.916 3.372 65.975 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 --- -453.6266 -1.2636 -0.9633 -0.2141 0.2732 0.4714 Low frequencies --- 1.4745 57.3932 91.9032 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2514908 41.3750759 34.4212730 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 -- -453.6266 57.3932 91.9032 Red. masses -- 9.1992 3.7855 7.4140 Frc consts -- 1.1153 0.0073 0.0369 IR Inten -- 35.5397 0.1062 6.8368 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 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 4 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 5 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 6 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 7 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 8 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 9 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 10 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 11 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 12 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 13 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 14 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 15 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 16 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 17 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 18 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 19 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.8127 175.8911 223.0099 Red. masses -- 6.3129 10.7393 5.6719 Frc consts -- 0.0791 0.1958 0.1662 IR Inten -- 4.2275 6.3330 16.4916 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 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 4 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 5 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 6 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 7 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 8 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 9 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 10 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 11 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 12 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 13 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 14 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 15 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 16 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 19 8 -0.09 -0.22 -0.04 -0.35 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7676 307.3501 329.3022 Red. masses -- 4.4658 12.7369 2.6947 Frc consts -- 0.1803 0.7089 0.1722 IR Inten -- 0.1909 57.4954 7.5209 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 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 4 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 5 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 6 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 7 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 8 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 9 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 10 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 11 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 12 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 13 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 14 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 15 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 16 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.18 17 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 18 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 10 11 12 A A A Frequencies -- 340.1770 402.0569 429.1301 Red. masses -- 11.7575 2.5725 3.0361 Frc consts -- 0.8016 0.2450 0.3294 IR Inten -- 81.9721 0.1842 7.8694 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 0.01 0.08 -0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 4 6 -0.02 -0.07 0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 5 1 0.17 -0.11 -0.13 -0.25 0.17 0.25 -0.12 0.02 0.12 6 1 -0.04 -0.10 -0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 7 1 0.02 0.11 -0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 8 1 -0.12 -0.09 0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 9 6 -0.16 0.01 0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 10 6 -0.15 -0.03 0.21 -0.04 -0.12 -0.08 -0.11 -0.04 0.19 11 6 -0.02 -0.05 -0.10 -0.10 0.09 -0.04 0.00 0.02 -0.05 12 6 0.03 0.03 -0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 13 1 0.19 -0.04 -0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 14 1 -0.12 -0.13 -0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 15 1 0.09 0.06 -0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 16 1 0.13 0.04 -0.19 0.35 -0.13 0.16 0.27 0.09 -0.50 17 16 0.18 0.09 -0.37 0.01 0.01 -0.02 0.00 0.00 0.01 18 8 -0.13 0.00 0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9133 492.4371 550.1972 Red. masses -- 2.7990 3.6318 3.5555 Frc consts -- 0.3413 0.5189 0.6342 IR Inten -- 7.3030 3.6416 2.4839 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 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 4 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 5 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 6 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 7 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 8 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 9 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 10 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 11 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 12 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 13 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 14 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 15 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 16 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 18 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 599.2447 604.6197 721.5856 Red. masses -- 1.1494 1.4050 3.4748 Frc consts -- 0.2432 0.3026 1.0660 IR Inten -- 6.5077 4.0145 4.1256 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 0.04 0.02 -0.03 0.01 -0.03 -0.06 0.05 0.05 -0.01 4 6 -0.03 0.00 0.02 -0.05 0.03 -0.03 -0.03 -0.04 0.05 5 1 0.09 -0.02 -0.07 -0.01 -0.02 -0.06 0.04 0.00 -0.10 6 1 -0.11 -0.02 0.07 -0.03 0.05 0.01 -0.06 -0.04 0.08 7 1 0.08 0.03 -0.06 0.10 0.02 -0.16 0.25 0.17 -0.26 8 1 -0.12 0.00 0.14 0.08 0.06 -0.08 -0.23 0.03 0.33 9 6 -0.01 -0.01 0.00 -0.02 -0.04 0.09 -0.16 -0.05 0.26 10 6 0.02 0.00 -0.04 -0.02 -0.02 0.08 0.18 0.03 -0.26 11 6 -0.01 0.00 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.04 12 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 -0.03 0.03 13 1 -0.18 -0.06 0.30 -0.22 -0.11 0.47 0.21 0.08 -0.41 14 1 0.16 0.08 -0.30 0.32 0.12 -0.54 -0.07 -0.03 0.03 15 1 -0.31 -0.08 0.51 0.22 0.04 -0.30 0.04 -0.01 -0.02 16 1 0.30 0.08 -0.45 -0.12 -0.06 0.24 -0.21 -0.10 0.39 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7295 824.2762 840.9489 Red. masses -- 1.3369 5.2223 3.0402 Frc consts -- 0.4838 2.0905 1.2668 IR Inten -- 115.6855 0.1226 1.2017 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 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 4 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 5 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 6 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 7 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 8 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 9 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 10 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 11 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 12 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 13 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 14 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 15 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 16 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 17 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 19 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5269 920.2165 945.9426 Red. masses -- 2.6207 1.4089 1.5571 Frc consts -- 1.1514 0.7029 0.8209 IR Inten -- 4.6620 4.4357 7.6775 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 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 4 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 5 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 6 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 7 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 8 1 0.05 0.01 -0.17 -0.47 -0.01 0.55 0.16 0.01 -0.05 9 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 10 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 11 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 12 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 13 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 14 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 15 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 16 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 17 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0924 981.8053 988.0899 Red. masses -- 1.5577 1.6255 1.5649 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4849 13.3793 44.1653 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 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 4 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 5 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 6 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 7 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 8 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.21 0.01 -0.28 9 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 10 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 11 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 12 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 13 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 14 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 15 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 16 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 17 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 18 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0051 1039.1622 1137.3137 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1820 115.9014 13.2711 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 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 5 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 6 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 7 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 8 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 9 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 10 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 11 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 12 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 13 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 14 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 15 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 16 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7181 1160.5439 1182.5720 Red. masses -- 1.4849 11.1804 1.0783 Frc consts -- 1.1504 8.8722 0.8885 IR Inten -- 40.9313 200.9179 2.6818 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 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 4 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 5 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 6 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 7 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 8 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 9 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 10 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 11 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 12 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 13 1 -0.20 0.07 -0.09 0.11 -0.04 0.04 0.01 -0.01 0.01 14 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 15 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 16 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 17 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5228 1305.5625 1328.9132 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3019 15.3398 17.5516 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 0.01 0.03 0.02 -0.05 0.08 -0.03 0.01 0.02 0.03 4 6 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.00 0.04 -0.01 5 1 0.01 0.05 0.00 0.02 0.43 -0.02 -0.03 -0.01 -0.03 6 1 -0.02 0.01 -0.02 0.21 0.21 0.32 -0.03 0.01 -0.03 7 1 -0.43 0.35 -0.32 0.11 -0.07 0.12 -0.10 0.11 -0.07 8 1 0.47 -0.33 0.39 -0.11 0.12 -0.10 -0.12 0.05 -0.10 9 6 0.03 -0.12 -0.02 -0.01 -0.06 -0.01 0.04 -0.07 0.01 10 6 -0.08 -0.04 -0.05 -0.02 -0.04 -0.02 0.07 0.01 0.04 11 6 0.00 0.04 0.01 0.00 0.01 0.00 0.02 0.01 0.02 12 6 0.02 0.03 0.02 0.01 0.00 0.01 0.00 -0.03 0.00 13 1 0.14 -0.05 0.05 0.32 -0.18 0.13 -0.36 0.22 -0.14 14 1 -0.07 -0.06 -0.05 0.18 0.19 0.13 -0.33 -0.35 -0.25 15 1 0.00 -0.10 -0.02 0.00 0.34 0.06 0.02 0.50 0.10 16 1 -0.11 0.09 -0.05 -0.33 0.20 -0.17 -0.32 0.18 -0.17 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2663 1371.2755 1435.2535 Red. masses -- 1.3859 2.4111 4.2109 Frc consts -- 1.4756 2.6713 5.1108 IR Inten -- 5.1511 31.9699 6.5343 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 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 4 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 5 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 6 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 7 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 8 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 9 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 10 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 11 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 12 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 13 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 14 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 15 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 16 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9606 1604.8677 1763.8531 Red. masses -- 10.2200 8.7241 9.9427 Frc consts -- 13.5476 13.2388 18.2256 IR Inten -- 258.7008 48.8481 7.7215 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 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 5 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 6 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 7 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 8 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 9 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.27 -0.10 -0.16 10 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 11 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 12 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 13 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.08 0.09 0.05 14 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 15 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 16 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 17 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.1975 2723.4155 2729.5725 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0618 4.7830 4.8046 IR Inten -- 7.0317 37.1306 41.5647 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 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 6 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 7 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 8 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 9 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 12 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 13 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 14 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 15 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 16 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1510 2739.2801 2750.0855 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5843 34.8278 135.0888 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 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 6 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 7 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 8 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 13 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 15 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 16 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2471 2780.2962 2790.1341 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5230 217.4984 151.8417 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 -0.03 0.00 -0.03 6 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 -0.02 0.06 -0.02 7 1 0.03 0.12 0.08 0.01 0.04 0.02 0.01 0.03 0.02 8 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 -0.05 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 -0.02 0.00 -0.01 12 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.05 -0.01 13 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 0.10 0.25 0.11 14 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 0.17 -0.20 0.04 15 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 0.53 -0.06 0.32 16 1 0.01 0.02 0.01 0.10 0.26 0.11 -0.22 -0.58 -0.25 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.773801915.299222100.85433 X 0.99861 -0.02360 0.04720 Y 0.02259 0.99950 0.02197 Z -0.04769 -0.02088 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 0.04123 Rotational constants (GHZ): 1.55880 0.94228 0.85905 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.9 (Joules/Mol) 82.43281 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.23 209.79 253.07 320.86 (Kelvin) 376.62 442.21 473.79 489.44 578.47 617.42 654.52 708.51 791.61 862.18 869.91 1038.20 1127.61 1185.95 1209.94 1242.42 1323.98 1361.00 1366.97 1412.60 1421.64 1476.19 1495.12 1636.34 1649.87 1669.76 1701.46 1790.59 1878.41 1912.01 1934.10 1972.96 2065.01 2158.11 2309.04 2537.79 2544.04 3918.38 3927.24 3936.71 3941.21 3956.75 3984.32 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= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.922 Vibrational 87.071 32.776 27.529 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 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 1.211 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 0.103109D-43 -43.986704 -101.283128 Total V=0 0.273460D+17 16.436893 37.847345 Vib (Bot) 0.155886D-57 -57.807192 -133.105979 Vib (Bot) 1 0.359910D+01 0.556194 1.280684 Vib (Bot) 2 0.223644D+01 0.349558 0.804887 Vib (Bot) 3 0.139227D+01 0.143724 0.330936 Vib (Bot) 4 0.114351D+01 0.058238 0.134099 Vib (Bot) 5 0.885848D+00 -0.052641 -0.121210 Vib (Bot) 6 0.741354D+00 -0.129975 -0.299277 Vib (Bot) 7 0.616179D+00 -0.210293 -0.484217 Vib (Bot) 8 0.567644D+00 -0.245924 -0.566261 Vib (Bot) 9 0.545787D+00 -0.262976 -0.605526 Vib (Bot) 10 0.442643D+00 -0.353946 -0.814992 Vib (Bot) 11 0.406303D+00 -0.391150 -0.900655 Vib (Bot) 12 0.375460D+00 -0.425436 -0.979604 Vib (Bot) 13 0.335988D+00 -0.473676 -1.090679 Vib (Bot) 14 0.285176D+00 -0.544888 -1.254650 Vib (Bot) 15 0.249374D+00 -0.603150 -1.388803 Vib (Bot) 16 0.245791D+00 -0.609435 -1.403275 Vib (V=0) 0.413432D+03 2.616405 6.024494 Vib (V=0) 1 0.413367D+01 0.616336 1.419165 Vib (V=0) 2 0.279165D+01 0.445862 1.026634 Vib (V=0) 3 0.197933D+01 0.296518 0.682759 Vib (V=0) 4 0.174804D+01 0.242552 0.558496 Vib (V=0) 5 0.151721D+01 0.181047 0.416876 Vib (V=0) 6 0.139421D+01 0.144327 0.332325 Vib (V=0) 7 0.129352D+01 0.111774 0.257369 Vib (V=0) 8 0.125645D+01 0.099146 0.228292 Vib (V=0) 9 0.124019D+01 0.093489 0.215266 Vib (V=0) 10 0.116778D+01 0.067362 0.155106 Vib (V=0) 11 0.114427D+01 0.058528 0.134766 Vib (V=0) 12 0.112528D+01 0.051259 0.118028 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031654 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772635D+06 5.887975 13.557562 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001156 0.000008459 0.000004622 2 6 -0.000000431 -0.000002697 -0.000004515 3 6 -0.000001626 -0.000000039 -0.000008320 4 6 -0.000001961 -0.000003484 0.000005693 5 1 0.000000005 -0.000000064 0.000000184 6 1 0.000000390 0.000000219 0.000000204 7 1 -0.000001491 0.000000030 -0.000000666 8 1 -0.000000450 -0.000000939 0.000000620 9 6 0.000000439 0.000000022 -0.000000969 10 6 0.000004215 -0.000000959 0.000001358 11 6 0.000000874 0.000000346 0.000001717 12 6 -0.000000671 0.000000263 -0.000000566 13 1 0.000000010 -0.000000006 -0.000000017 14 1 -0.000000028 -0.000000027 -0.000000088 15 1 -0.000000072 -0.000000039 -0.000000264 16 1 0.000000098 -0.000000048 0.000000150 17 16 -0.000004724 -0.000004975 -0.000002673 18 8 0.000007579 0.000003774 0.000004200 19 8 -0.000003314 0.000000163 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008459 RMS 0.000002741 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022114 RMS 0.000002946 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 --- 0.06077 0.07776 0.07989 0.08516 0.08589 Eigenvalues --- 0.09250 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14867 0.16120 Eigenvalues --- 0.18471 0.22904 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27184 0.27651 0.27936 0.28115 Eigenvalues --- 0.28716 0.36840 0.37731 0.39066 0.45015 Eigenvalues --- 0.49934 0.53986 0.61821 0.75673 0.76880 Eigenvalues --- 0.83784 Eigenvectors required to have negative eigenvalues: R9 R18 D2 D9 D4 1 -0.77734 0.21988 0.18900 -0.18258 0.16065 R2 R1 D15 R6 D19 1 -0.15879 0.15196 -0.14972 0.14621 0.14245 Angle between quadratic step and forces= 83.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018223 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 2.62301 0.00001 0.00000 -0.00001 -0.00001 2.62300 R2 2.66842 0.00000 0.00000 0.00001 0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R6 2.62394 0.00000 0.00000 -0.00001 -0.00001 2.62393 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R9 3.67300 0.00000 0.00000 0.00005 0.00005 3.67305 R10 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.81184 0.00000 0.00000 0.00000 0.00000 2.81185 R12 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78075 0.00001 0.00000 -0.00002 -0.00002 2.78073 R19 2.70172 0.00000 0.00000 -0.00001 -0.00001 2.70171 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 2.08282 0.00000 0.00000 -0.00001 -0.00001 2.08281 A4 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A5 2.09836 0.00000 0.00000 0.00001 0.00001 2.09838 A6 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A7 2.11555 0.00000 0.00000 0.00001 0.00001 2.11557 A8 2.08773 0.00000 0.00000 -0.00003 -0.00003 2.08770 A9 1.70023 0.00000 0.00000 0.00001 0.00001 1.70025 A10 2.04567 0.00000 0.00000 0.00002 0.00002 2.04569 A11 1.66695 0.00000 0.00000 -0.00005 -0.00005 1.66690 A12 1.58670 0.00000 0.00000 0.00002 0.00002 1.58672 A13 2.06052 0.00000 0.00000 0.00001 0.00001 2.06052 A14 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A15 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A16 2.01238 0.00000 0.00000 0.00000 0.00000 2.01237 A17 2.10576 0.00000 0.00000 0.00000 0.00000 2.10577 A18 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A19 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A20 2.11990 0.00000 0.00000 0.00000 0.00000 2.11991 A21 2.15255 0.00000 0.00000 0.00000 0.00000 2.15254 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24484 0.00000 0.00000 0.00002 0.00002 2.24486 A29 2.08071 0.00002 0.00000 0.00006 0.00006 2.08077 D1 -3.04730 0.00000 0.00000 0.00004 0.00004 -3.04726 D2 0.46927 0.00000 0.00000 -0.00003 -0.00003 0.46924 D3 -0.04173 0.00000 0.00000 0.00002 0.00002 -0.04170 D4 -2.80834 0.00000 0.00000 -0.00005 -0.00005 -2.80839 D5 0.00410 0.00000 0.00000 -0.00004 -0.00004 0.00406 D6 2.98923 0.00000 0.00000 -0.00004 -0.00004 2.98920 D7 -3.00293 0.00000 0.00000 -0.00003 -0.00003 -3.00296 D8 -0.01779 0.00000 0.00000 -0.00003 -0.00003 -0.01782 D9 -0.41292 0.00000 0.00000 0.00017 0.00017 -0.41275 D10 2.72368 0.00000 0.00000 0.00020 0.00020 2.72388 D11 3.09130 0.00000 0.00000 0.00011 0.00011 3.09140 D12 -0.05529 0.00000 0.00000 0.00014 0.00014 -0.05515 D13 2.91557 0.00000 0.00000 -0.00004 -0.00004 2.91553 D14 -0.06794 0.00000 0.00000 -0.00004 -0.00004 -0.06798 D15 -0.51187 0.00000 0.00000 -0.00003 -0.00003 -0.51189 D16 2.78780 0.00000 0.00000 -0.00003 -0.00003 2.78777 D17 1.15150 0.00000 0.00000 0.00000 0.00000 1.15151 D18 -1.83201 0.00000 0.00000 0.00000 0.00000 -1.83201 D19 0.53453 0.00000 0.00000 0.00017 0.00017 0.53469 D20 -2.58991 0.00000 0.00000 0.00024 0.00024 -2.58966 D21 -2.88167 0.00000 0.00000 0.00018 0.00018 -2.88149 D22 0.27708 0.00000 0.00000 0.00026 0.00026 0.27734 D23 -1.19447 0.00000 0.00000 0.00014 0.00014 -1.19432 D24 1.96429 0.00000 0.00000 0.00022 0.00022 1.96450 D25 -0.89822 0.00000 0.00000 0.00008 0.00008 -0.89814 D26 -3.03655 0.00000 0.00000 0.00007 0.00007 -3.03648 D27 1.19678 0.00000 0.00000 0.00005 0.00005 1.19683 D28 -0.07286 0.00000 0.00000 -0.00023 -0.00023 -0.07309 D29 3.07383 0.00000 0.00000 -0.00026 -0.00026 3.07357 D30 3.05092 0.00000 0.00000 -0.00031 -0.00031 3.05061 D31 -0.08558 0.00000 0.00000 -0.00034 -0.00034 -0.08592 D32 -0.02703 0.00000 0.00000 -0.00006 -0.00006 -0.02709 D33 3.11144 0.00000 0.00000 -0.00006 -0.00006 3.11138 D34 3.13328 0.00000 0.00000 0.00002 0.00002 3.13331 D35 -0.01143 0.00000 0.00000 0.00003 0.00003 -0.01140 D36 -3.13567 0.00000 0.00000 -0.00004 -0.00004 -3.13571 D37 -0.00737 0.00000 0.00000 -0.00004 -0.00004 -0.00740 D38 0.00052 0.00000 0.00000 0.00000 0.00000 0.00051 D39 3.12882 0.00000 0.00000 -0.00001 -0.00001 3.12882 D40 1.85591 0.00000 0.00000 -0.00004 -0.00004 1.85587 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-1.346865D-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(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4885 -DE/DX = 0.0 ! ! R9 R(3,18) 1.9437 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3399 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0808 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0812 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(12,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.806 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4021 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3365 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9017 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.2274 -DE/DX = 0.0 ! ! A6 A(8,2,10) 116.4875 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.2122 -DE/DX = 0.0 ! ! A8 A(4,3,9) 119.6182 -DE/DX = 0.0 ! ! A9 A(4,3,18) 97.4162 -DE/DX = 0.0 ! ! A10 A(7,3,9) 117.2083 -DE/DX = 0.0 ! ! A11 A(7,3,18) 95.5093 -DE/DX = 0.0 ! ! A12 A(9,3,18) 90.9111 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.059 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1639 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1511 -DE/DX = 0.0 ! ! A16 A(3,9,10) 115.3007 -DE/DX = 0.0 ! ! A17 A(3,9,11) 120.6514 -DE/DX = 0.0 ! ! A18 A(10,9,11) 124.0399 -DE/DX = 0.0 ! ! A19 A(2,10,9) 115.2059 -DE/DX = 0.0 ! ! A20 A(2,10,12) 121.4616 -DE/DX = 0.0 ! ! A21 A(9,10,12) 123.3318 -DE/DX = 0.0 ! ! A22 A(9,11,13) 123.4457 -DE/DX = 0.0 ! ! A23 A(9,11,14) 123.517 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.0372 -DE/DX = 0.0 ! ! A25 A(10,12,15) 123.675 -DE/DX = 0.0 ! ! A26 A(10,12,16) 123.4098 -DE/DX = 0.0 ! ! A27 A(15,12,16) 112.9114 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6199 -DE/DX = 0.0 ! ! A29 A(3,18,17) 119.2159 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.5973 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 26.8872 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -2.3907 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -160.9063 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.2347 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 171.2704 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -172.0552 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -1.0194 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -23.6587 -DE/DX = 0.0 ! ! D10 D(1,2,10,12) 156.0554 -DE/DX = 0.0 ! ! D11 D(8,2,10,9) 177.1182 -DE/DX = 0.0 ! ! D12 D(8,2,10,12) -3.1677 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.0501 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.8928 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -29.3279 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 159.7292 -DE/DX = 0.0 ! ! D17 D(18,3,4,1) 65.9764 -DE/DX = 0.0 ! ! D18 D(18,3,4,6) -104.9666 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) 30.626 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) -148.3908 -DE/DX = 0.0 ! ! D21 D(7,3,9,10) -165.1074 -DE/DX = 0.0 ! ! D22 D(7,3,9,11) 15.8758 -DE/DX = 0.0 ! ! D23 D(18,3,9,10) -68.4379 -DE/DX = 0.0 ! ! D24 D(18,3,9,11) 112.5453 -DE/DX = 0.0 ! ! D25 D(4,3,18,17) -51.464 -DE/DX = 0.0 ! ! D26 D(7,3,18,17) -173.9817 -DE/DX = 0.0 ! ! D27 D(9,3,18,17) 68.5705 -DE/DX = 0.0 ! ! D28 D(3,9,10,2) -4.1744 -DE/DX = 0.0 ! ! D29 D(3,9,10,12) 176.1174 -DE/DX = 0.0 ! ! D30 D(11,9,10,2) 174.8048 -DE/DX = 0.0 ! ! D31 D(11,9,10,12) -4.9034 -DE/DX = 0.0 ! ! D32 D(3,9,11,13) -1.5488 -DE/DX = 0.0 ! ! D33 D(3,9,11,14) 178.2724 -DE/DX = 0.0 ! ! D34 D(10,9,11,13) 179.5239 -DE/DX = 0.0 ! ! D35 D(10,9,11,14) -0.6549 -DE/DX = 0.0 ! ! D36 D(2,10,12,15) -179.6608 -DE/DX = 0.0 ! ! D37 D(2,10,12,16) -0.4221 -DE/DX = 0.0 ! ! D38 D(9,10,12,15) 0.0297 -DE/DX = 0.0 ! ! D39 D(9,10,12,16) 179.2684 -DE/DX = 0.0 ! ! D40 D(19,17,18,3) 106.336 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-120|Freq|RPM6|ZDO|C8H8O2S1|ST4215|24-Oct-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.5485137556,0.3932469244,1.7390046462|C,-0 .192966502,-0.8111143711,1.147613324|C,0.6800802384,1.5519608875,0.031 8353061|C,-0.1040404145,1.6096985383,1.1763151593|H,-1.2703898583,0.41 48405387,2.5580398426|H,-0.4904501418,2.5546020398,1.5451317182|H,0.87 79064107,2.4449203237,-0.5639412114|H,-0.60679185,-1.7471395925,1.5276 691669|C,1.5545934651,0.370309184,-0.201925038|C,1.0522101651,-0.91336 97533,0.3582662015|C,2.7158886647,0.4990092184,-0.857734584|C,1.671976 8313,-2.0891886915,0.1774936418|H,3.0681370853,1.4351491486,-1.2673215 562|H,3.3986043723,-0.3215485834,-1.0295597417|H,2.5846213621,-2.20406 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 24 16:41:34 2017.