Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1328. 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. 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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 17-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\che letropic\exo\exercise3_cheletropic_exo_TS_Tsbarny_pm6_trial1.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; ----------------------------------------------- exercise3_cheletropic_exo_TS_Tsbarny_pm6_trial1 ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.89783 0.44892 0. C -0.89504 1.91481 0.00721 C -2.03881 2.60205 -0.58614 C -3.08443 1.91694 -1.10389 C -3.08779 0.46636 -1.11006 C -2.04515 -0.22794 -0.59868 C 0.22873 -0.24018 0.35544 C 0.23447 2.59573 0.37011 H -2.01908 3.69181 -0.57986 H -3.94696 2.42656 -1.53231 H -3.9529 -0.03558 -1.54232 H -2.03048 -1.3178 -0.60161 S 1.56485 1.18822 -1.03541 O 1.16308 1.19901 -2.40033 O 2.87482 1.18363 -0.47522 H 0.34717 3.65427 0.1645 H 0.9488 2.2532 1.11254 H 0.94739 0.0932 1.09762 H 0.33723 -1.29694 0.13927 Add virtual bond connecting atoms S13 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S13 and C8 Dist= 4.52D+00. Add virtual bond connecting atoms S13 and H17 Dist= 4.68D+00. Add virtual bond connecting atoms S13 and H18 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4659 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4604 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3676 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3679 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3531 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4506 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.353 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.4 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(8,13) 2.393 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4229 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4247 calculate D2E/DX2 analytically ! ! R21 R(13,17) 2.4754 calculate D2E/DX2 analytically ! ! R22 R(13,18) 2.4759 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8377 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0673 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3423 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8469 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0438 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3494 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4969 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.0008 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4963 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6473 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6936 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6586 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6474 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6578 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6943 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4993 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9972 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4974 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 90.4637 calculate D2E/DX2 analytically ! ! A20 A(1,7,18) 124.6311 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.4526 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 114.1349 calculate D2E/DX2 analytically ! ! A23 A(18,7,19) 111.6801 calculate D2E/DX2 analytically ! ! A24 A(2,8,13) 90.5988 calculate D2E/DX2 analytically ! ! A25 A(2,8,16) 121.435 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 124.5853 calculate D2E/DX2 analytically ! ! A27 A(13,8,16) 113.8964 calculate D2E/DX2 analytically ! ! A28 A(16,8,17) 111.6731 calculate D2E/DX2 analytically ! ! A29 A(7,13,8) 72.5533 calculate D2E/DX2 analytically ! ! A30 A(7,13,14) 113.7807 calculate D2E/DX2 analytically ! ! A31 A(7,13,15) 106.3852 calculate D2E/DX2 analytically ! ! A32 A(7,13,17) 67.3338 calculate D2E/DX2 analytically ! ! A33 A(8,13,14) 113.7023 calculate D2E/DX2 analytically ! ! A34 A(8,13,15) 106.3869 calculate D2E/DX2 analytically ! ! A35 A(8,13,18) 67.3864 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 129.5555 calculate D2E/DX2 analytically ! ! A37 A(14,13,17) 139.3637 calculate D2E/DX2 analytically ! ! A38 A(14,13,18) 139.4082 calculate D2E/DX2 analytically ! ! A39 A(15,13,17) 83.6288 calculate D2E/DX2 analytically ! ! A40 A(15,13,18) 83.6348 calculate D2E/DX2 analytically ! ! A41 A(17,13,18) 51.7314 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0739 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.2248 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.123 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0279 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2134 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.672 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.2786 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.6068 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -46.3436 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) 33.1154 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -165.3086 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 123.5031 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,18) -157.0379 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 4.538 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.3147 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5665 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.3301 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.5511 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,13) 46.5551 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 165.3174 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -33.3875 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,13) -123.244 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -4.4816 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) 156.8134 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.2995 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.9602 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.6213 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.119 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0263 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7816 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7243 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0311 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.299 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.6263 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.9557 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.119 calculate D2E/DX2 analytically ! ! D37 D(1,7,13,8) 51.085 calculate D2E/DX2 analytically ! ! D38 D(1,7,13,14) -57.6976 calculate D2E/DX2 analytically ! ! D39 D(1,7,13,15) 153.5496 calculate D2E/DX2 analytically ! ! D40 D(1,7,13,17) 77.9172 calculate D2E/DX2 analytically ! ! D41 D(19,7,13,8) 176.2139 calculate D2E/DX2 analytically ! ! D42 D(19,7,13,14) 67.4314 calculate D2E/DX2 analytically ! ! D43 D(19,7,13,15) -81.3214 calculate D2E/DX2 analytically ! ! D44 D(19,7,13,17) -156.9538 calculate D2E/DX2 analytically ! ! D45 D(2,8,13,7) -51.0964 calculate D2E/DX2 analytically ! ! D46 D(2,8,13,14) 57.7872 calculate D2E/DX2 analytically ! ! D47 D(2,8,13,15) -153.5589 calculate D2E/DX2 analytically ! ! D48 D(2,8,13,18) -77.8988 calculate D2E/DX2 analytically ! ! D49 D(16,8,13,7) -176.2024 calculate D2E/DX2 analytically ! ! D50 D(16,8,13,14) -67.3187 calculate D2E/DX2 analytically ! ! D51 D(16,8,13,15) 81.3352 calculate D2E/DX2 analytically ! ! D52 D(16,8,13,18) 156.9953 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 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 -0.897833 0.448916 0.000000 2 6 0 -0.895042 1.914805 0.007213 3 6 0 -2.038811 2.602049 -0.586139 4 6 0 -3.084433 1.916942 -1.103885 5 6 0 -3.087790 0.466362 -1.110061 6 6 0 -2.045149 -0.227945 -0.598680 7 6 0 0.228729 -0.240178 0.355439 8 6 0 0.234469 2.595733 0.370107 9 1 0 -2.019079 3.691810 -0.579861 10 1 0 -3.946962 2.426559 -1.532306 11 1 0 -3.952898 -0.035579 -1.542323 12 1 0 -2.030478 -1.317801 -0.601609 13 16 0 1.564850 1.188219 -1.035411 14 8 0 1.163081 1.199010 -2.400332 15 8 0 2.874819 1.183628 -0.475221 16 1 0 0.347168 3.654273 0.164496 17 1 0 0.948795 2.253204 1.112539 18 1 0 0.947390 0.093195 1.097620 19 1 0 0.337232 -1.296942 0.139271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465909 0.000000 3 C 2.506266 1.460335 0.000000 4 C 2.855675 2.455194 1.353055 0.000000 5 C 2.455291 2.855597 2.436393 1.450597 0.000000 6 C 1.460443 2.506238 2.830029 2.436367 1.353024 7 C 1.367600 2.455214 3.755870 4.214242 3.694075 8 C 2.455180 1.367900 2.466221 3.694390 4.214561 9 H 3.479913 2.183085 1.089958 2.135354 3.439007 10 H 3.944138 3.456331 2.137070 1.089592 2.181476 11 H 3.456431 3.944052 3.396336 2.181467 1.089590 12 H 2.183142 3.479888 3.919889 3.438992 2.135338 13 S 2.771904 2.768765 3.897067 4.706544 4.708897 14 O 3.251400 3.247230 3.938518 4.498619 4.502386 15 O 3.872795 3.870299 5.115465 6.037023 6.039056 16 H 3.442586 2.143262 2.713581 4.050061 4.856563 17 H 2.811269 2.176234 3.454416 4.614384 4.942345 18 H 2.176271 2.811015 4.248151 4.942497 4.614736 19 H 2.143082 3.442566 4.623195 4.856159 4.049796 6 7 8 9 10 6 C 0.000000 7 C 2.465971 0.000000 8 C 3.756110 2.835955 0.000000 9 H 3.919887 4.624712 2.679982 0.000000 10 H 3.396313 5.302024 4.596973 2.494944 0.000000 11 H 2.137048 4.596669 5.302380 4.308064 2.462166 12 H 1.089959 2.679781 4.624929 5.009671 4.308055 13 S 3.902351 2.400000 2.393009 4.395457 5.671019 14 O 3.946504 3.246313 3.238593 4.433318 5.326620 15 O 5.119948 3.117533 3.111281 5.500197 7.014200 16 H 4.623552 3.900928 1.084197 2.480847 4.777653 17 H 4.248302 2.703451 1.085722 3.707031 5.567198 18 H 3.454831 1.085562 2.701893 4.956199 6.026258 19 H 2.713497 1.084090 3.900867 5.563901 5.917174 11 12 13 14 15 11 H 0.000000 12 H 2.494942 0.000000 13 S 5.674521 4.403942 0.000000 14 O 5.332319 4.446185 1.422865 0.000000 15 O 7.017328 5.507727 1.424729 2.576109 0.000000 16 H 5.917669 5.564318 3.000658 3.643127 3.591983 17 H 6.026061 4.956455 2.475360 3.673895 2.715611 18 H 5.567648 3.707558 2.475915 3.674917 2.716221 19 H 4.777448 2.481006 3.010473 3.655323 3.601413 16 17 18 19 16 H 0.000000 17 H 1.795476 0.000000 18 H 3.729915 2.160061 0.000000 19 H 4.951289 3.731594 1.795329 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 -0.653024 0.737464 -0.651241 2 6 0 -0.650233 -0.728425 -0.658454 3 6 0 -1.794002 -1.415669 -0.065102 4 6 0 -2.839624 -0.730562 0.452644 5 6 0 -2.842981 0.720018 0.458820 6 6 0 -1.800340 1.414325 -0.052561 7 6 0 0.473538 1.426558 -1.006680 8 6 0 0.479278 -1.409353 -1.021348 9 1 0 -1.774270 -2.505430 -0.071380 10 1 0 -3.702153 -1.240179 0.881065 11 1 0 -3.708089 1.221959 0.891082 12 1 0 -1.785669 2.504181 -0.049632 13 16 0 1.809659 -0.001839 0.384170 14 8 0 1.407890 -0.012630 1.749091 15 8 0 3.119628 0.002752 -0.176020 16 1 0 0.591977 -2.467893 -0.815737 17 1 0 1.193604 -1.066824 -1.763780 18 1 0 1.192199 1.093185 -1.748861 19 1 0 0.582041 2.483322 -0.790512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9801836 0.7023940 0.6573901 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.234036536818 1.393604783110 -1.230667157981 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.228762274176 -1.376523968029 -1.244297752577 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 -3.390172426111 -2.675226943372 -0.123024972177 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 -5.366111661927 -1.380562368045 0.855373174220 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.372455509174 1.360636565711 0.867044122816 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.402149581783 2.672686674177 -0.099325916745 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 C7 Shell 7 SP 6 bf 25 - 28 0.894857097502 2.695803751364 -1.902349524927 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.905704197096 -2.663291375729 -1.930068027845 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.352884322547 -4.734576783174 -0.134888672840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -6.996055240733 -2.343598952482 1.664971533797 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 H11 Shell 11 S 6 bf 35 - 35 -7.007272717213 2.309167568739 1.683900920470 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 H12 Shell 12 S 6 bf 36 - 36 -3.374425437200 4.732216038830 -0.093790908902 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 S13 Shell 13 SPD 6 bf 37 - 45 3.419759903958 -0.003475353942 0.725976066997 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 O14 Shell 14 SP 6 bf 46 - 49 2.660526525547 -0.023867398784 3.305302950021 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 O15 Shell 15 SP 6 bf 50 - 53 5.895242556412 0.005200411804 -0.332629615385 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 54 - 54 1.118674469268 -4.663642073589 -1.541519547936 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 2.255584698048 -2.016005355125 -3.333061180135 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 H18 Shell 18 S 6 bf 56 - 56 2.252929578303 2.065820099408 -3.304868355959 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.099898025421 4.692798301196 -1.493851206234 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5725246289 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) = 0.374557808567E-02 A.U. after 21 cycles NFock= 20 Conv=0.70D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=8.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.61D-03 Max=2.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.92D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.20D-05 Max=6.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.05D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.81D-08 Max=7.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.05D-09 Max=2.60D-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 -- -1.17808 -1.10900 -1.09270 -1.03208 -0.99860 Alpha occ. eigenvalues -- -0.91152 -0.85787 -0.78185 -0.73644 -0.73071 Alpha occ. eigenvalues -- -0.64124 -0.62054 -0.60236 -0.55304 -0.55239 Alpha occ. eigenvalues -- -0.54173 -0.53765 -0.53238 -0.52089 -0.51090 Alpha occ. eigenvalues -- -0.48236 -0.46652 -0.44286 -0.43374 -0.43056 Alpha occ. eigenvalues -- -0.41488 -0.40110 -0.33019 -0.32958 Alpha virt. eigenvalues -- -0.05299 -0.01513 0.01740 0.02751 0.04380 Alpha virt. eigenvalues -- 0.08169 0.10342 0.12943 0.13328 0.14659 Alpha virt. eigenvalues -- 0.15863 0.17081 0.17705 0.18389 0.19699 Alpha virt. eigenvalues -- 0.19765 0.20248 0.20415 0.20832 0.21373 Alpha virt. eigenvalues -- 0.21491 0.21499 0.22084 0.29251 0.29695 Alpha virt. eigenvalues -- 0.30384 0.30683 0.34087 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17808 -1.10900 -1.09270 -1.03208 -0.99860 1 1 C 1S 0.05959 0.41258 -0.05962 -0.25020 -0.30287 2 1PX 0.02486 -0.02785 0.00175 -0.18482 -0.00133 3 1PY -0.00968 -0.05847 0.00531 0.02445 -0.20440 4 1PZ 0.00321 0.03200 0.00476 0.06808 -0.01846 5 2 C 1S 0.05986 0.41264 -0.05939 -0.25049 0.30233 6 1PX 0.02501 -0.02804 0.00182 -0.18478 0.00197 7 1PY 0.00957 0.05802 -0.00550 -0.02565 -0.20459 8 1PZ 0.00335 0.03264 0.00475 0.06790 0.01663 9 3 C 1S 0.01794 0.32694 -0.04674 0.17560 0.37999 10 1PX 0.00948 0.01659 -0.00030 -0.15206 0.03743 11 1PY 0.00702 0.11580 -0.01575 0.06360 0.00349 12 1PZ -0.00275 -0.00745 0.00186 0.07142 -0.01790 13 4 C 1S 0.00845 0.29654 -0.04487 0.38830 0.17196 14 1PX 0.00562 0.09834 -0.01341 0.03800 0.07590 15 1PY 0.00159 0.04454 -0.00675 0.06399 -0.11854 16 1PZ -0.00230 -0.04856 0.00716 -0.02016 -0.03779 17 5 C 1S 0.00844 0.29653 -0.04492 0.38843 -0.17147 18 1PX 0.00561 0.09855 -0.01348 0.03836 -0.07538 19 1PY -0.00156 -0.04367 0.00659 -0.06355 -0.11930 20 1PZ -0.00230 -0.04891 0.00723 -0.02072 0.03672 21 6 C 1S 0.01782 0.32689 -0.04693 0.17592 -0.37987 22 1PX 0.00943 0.01709 -0.00045 -0.15173 -0.03772 23 1PY -0.00695 -0.11564 0.01574 -0.06491 0.00311 24 1PZ -0.00279 -0.00844 0.00201 0.07078 0.01799 25 7 C 1S 0.06505 0.20181 -0.05199 -0.31609 -0.30548 26 1PX 0.00755 -0.08844 0.00000 0.05431 0.10084 27 1PY -0.02628 -0.06624 0.01391 0.08020 -0.00005 28 1PZ 0.01740 0.03044 0.00579 -0.00980 -0.03613 29 8 C 1S 0.06574 0.20187 -0.05187 -0.31660 0.30507 30 1PX 0.00768 -0.08872 -0.00013 0.05474 -0.10062 31 1PY 0.02621 0.06555 -0.01395 -0.07985 -0.00097 32 1PZ 0.01798 0.03114 0.00580 -0.01065 0.03613 33 9 H 1S 0.00607 0.10005 -0.01478 0.04591 0.17368 34 10 H 1S 0.00151 0.08412 -0.01324 0.14434 0.06913 35 11 H 1S 0.00150 0.08412 -0.01325 0.14438 -0.06893 36 12 H 1S 0.00601 0.10003 -0.01486 0.04606 -0.17367 37 13 S 1S 0.63455 -0.02813 -0.00707 -0.01991 0.00008 38 1PX 0.15121 -0.11842 -0.30413 0.09433 -0.00024 39 1PY -0.00132 -0.00021 -0.00289 -0.00017 -0.04663 40 1PZ 0.14294 0.00124 0.36787 0.07055 -0.00071 41 1D 0 0.04196 0.00536 0.07564 0.00339 -0.00002 42 1D+1 -0.07539 0.01505 0.00887 -0.01567 0.00009 43 1D-1 -0.00098 0.00004 -0.00070 -0.00014 0.00350 44 1D+2 0.05256 -0.01230 -0.04297 0.00720 0.00001 45 1D-2 0.00063 -0.00009 -0.00009 0.00008 0.00416 46 14 O 1S 0.44595 0.02123 0.58778 0.06024 -0.00054 47 1PX 0.09931 -0.01867 0.03099 0.02540 -0.00012 48 1PY 0.00188 0.00002 0.00142 0.00013 -0.01106 49 1PZ -0.24413 -0.00860 -0.18080 -0.00485 -0.00002 50 15 O 1S 0.42927 -0.15533 -0.57008 0.08828 -0.00015 51 1PX -0.22616 0.04706 0.17785 -0.00899 -0.00001 52 1PY -0.00107 0.00023 0.00040 -0.00016 -0.01116 53 1PZ 0.12523 -0.03188 -0.04507 0.03025 -0.00016 54 16 H 1S 0.02229 0.06578 -0.01738 -0.10615 0.14113 55 17 H 1S 0.03837 0.07048 -0.03718 -0.14298 0.09344 56 18 H 1S 0.03818 0.07047 -0.03716 -0.14285 -0.09353 57 19 H 1S 0.02195 0.06575 -0.01744 -0.10592 -0.14124 6 7 8 9 10 O O O O O Eigenvalues -- -0.91152 -0.85787 -0.78185 -0.73644 -0.73071 1 1 C 1S -0.13235 -0.19620 0.20805 -0.20959 -0.03250 2 1PX -0.15800 0.21424 0.04006 0.13602 -0.02830 3 1PY -0.08735 0.07081 -0.31038 -0.12275 -0.04695 4 1PZ 0.06012 -0.08494 -0.03375 -0.06563 0.05700 5 2 C 1S 0.13169 -0.19679 0.20824 0.21028 -0.02723 6 1PX 0.15847 0.21423 0.03881 -0.13429 -0.03228 7 1PY -0.08619 -0.06874 0.31073 -0.12539 0.04321 8 1PZ -0.06118 -0.08567 -0.03078 0.06305 0.05960 9 3 C 1S -0.28471 -0.18961 -0.28833 0.12740 0.04151 10 1PX 0.16679 -0.14929 0.01901 0.25965 -0.00760 11 1PY -0.01270 -0.01711 0.19895 -0.01154 0.01001 12 1PZ -0.07890 0.08104 -0.01315 -0.13310 0.01417 13 4 C 1S -0.28219 0.29458 0.10076 -0.24271 -0.03606 14 1PX -0.06497 -0.15446 -0.10729 0.06690 0.05625 15 1PY 0.18645 0.11604 0.20212 0.15011 -0.02954 16 1PZ 0.03370 0.07906 0.05177 -0.03382 -0.02324 17 5 C 1S 0.28277 0.29401 0.10092 0.24368 -0.02958 18 1PX 0.06395 -0.15399 -0.10640 -0.06917 0.05415 19 1PY 0.18688 -0.11780 -0.20295 0.14874 0.03395 20 1PZ -0.03199 0.07806 0.05000 0.03568 -0.02198 21 6 C 1S 0.28452 -0.18987 -0.28835 -0.12843 0.03787 22 1PX -0.16713 -0.14889 0.01973 -0.25945 -0.01446 23 1PY -0.01411 0.01573 -0.19874 -0.01343 -0.01053 24 1PZ 0.07887 0.08090 -0.01483 0.13251 0.01750 25 7 C 1S -0.35652 0.28021 -0.16980 0.24650 -0.08007 26 1PX 0.03156 0.10685 -0.06088 0.20017 0.07054 27 1PY -0.00111 0.01026 -0.17588 0.06994 -0.05018 28 1PZ -0.00367 -0.05008 0.01231 -0.08912 0.04185 29 8 C 1S 0.35670 0.27959 -0.16982 -0.24381 -0.08743 30 1PX -0.03130 0.10705 -0.06173 -0.20193 0.06554 31 1PY -0.00139 -0.00933 0.17555 0.06693 0.05223 32 1PZ 0.00354 -0.05029 0.01418 0.08886 0.04561 33 9 H 1S -0.11770 -0.07494 -0.24927 0.06785 0.01149 34 10 H 1S -0.13835 0.18907 0.05227 -0.19278 -0.04126 35 11 H 1S 0.13866 0.18875 0.05238 0.19392 -0.03601 36 12 H 1S 0.11763 -0.07505 -0.24928 -0.06802 0.00958 37 13 S 1S 0.00037 0.08891 -0.00363 -0.00699 0.50610 38 1PX -0.00044 -0.07622 -0.00532 0.00107 -0.06620 39 1PY -0.06563 0.00012 0.00041 0.08699 0.00156 40 1PZ -0.00092 -0.06870 0.00285 0.00169 -0.05663 41 1D 0 0.00003 0.00201 -0.00233 0.00001 -0.00668 42 1D+1 0.00012 0.01162 -0.00040 -0.00019 0.00981 43 1D-1 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0.98485 23 1PY 1.07227 24 1PZ 1.00514 25 7 C 1S 1.13248 26 1PX 1.05902 27 1PY 1.13147 28 1PZ 1.08306 29 8 C 1S 1.13254 30 1PX 1.05881 31 1PY 1.13268 32 1PZ 1.08267 33 9 H 1S 0.84420 34 10 H 1S 0.84964 35 11 H 1S 0.84963 36 12 H 1S 0.84423 37 13 S 1S 1.82738 38 1PX 0.82127 39 1PY 0.75657 40 1PZ 0.81258 41 1D 0 0.10812 42 1D+1 0.20906 43 1D-1 0.05400 44 1D+2 0.06988 45 1D-2 0.04533 46 14 O 1S 1.87459 47 1PX 1.65860 48 1PY 1.62463 49 1PZ 1.47526 50 15 O 1S 1.87406 51 1PX 1.52328 52 1PY 1.63336 53 1PZ 1.63130 54 16 H 1S 0.83423 55 17 H 1S 0.82369 56 18 H 1S 0.82385 57 19 H 1S 0.83430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.944404 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.944284 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173370 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124361 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124522 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173296 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.406036 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.406702 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844205 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849640 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849635 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844225 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.704173 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.633080 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.662005 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834226 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823686 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823854 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834296 Mulliken charges: 1 1 C 0.055596 2 C 0.055716 3 C -0.173370 4 C -0.124361 5 C -0.124522 6 C -0.173296 7 C -0.406036 8 C -0.406702 9 H 0.155795 10 H 0.150360 11 H 0.150365 12 H 0.155775 13 S 1.295827 14 O -0.633080 15 O -0.662005 16 H 0.165774 17 H 0.176314 18 H 0.176146 19 H 0.165704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055596 2 C 0.055716 3 C -0.017575 4 C 0.025999 5 C 0.025844 6 C -0.017522 7 C -0.064187 8 C -0.064614 13 S 1.295827 14 O -0.633080 15 O -0.662005 APT charges: 1 1 C 0.055596 2 C 0.055716 3 C -0.173370 4 C -0.124361 5 C -0.124522 6 C -0.173296 7 C -0.406036 8 C -0.406702 9 H 0.155795 10 H 0.150360 11 H 0.150365 12 H 0.155775 13 S 1.295827 14 O -0.633080 15 O -0.662005 16 H 0.165774 17 H 0.176314 18 H 0.176146 19 H 0.165704 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055596 2 C 0.055716 3 C -0.017575 4 C 0.025999 5 C 0.025844 6 C -0.017522 7 C -0.064187 8 C -0.064614 13 S 1.295827 14 O -0.633080 15 O -0.662005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2643 Y= 0.0148 Z= -1.9260 Tot= 3.7901 N-N= 3.375725246289D+02 E-N=-6.032522041693D+02 KE=-3.433780423071D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178076 -0.910636 2 O -1.109004 -1.100637 3 O -1.092703 -0.872601 4 O -1.032079 -1.025071 5 O -0.998598 -1.003474 6 O -0.911521 -0.910681 7 O -0.857868 -0.858852 8 O -0.781849 -0.776787 9 O -0.736437 -0.735675 10 O -0.730706 -0.606689 11 O -0.641245 -0.624179 12 O -0.620543 -0.576780 13 O -0.602362 -0.607879 14 O -0.553035 -0.468567 15 O -0.552387 -0.404900 16 O -0.541729 -0.434935 17 O -0.537655 -0.519546 18 O -0.532381 -0.419845 19 O -0.520886 -0.531633 20 O -0.510902 -0.481303 21 O -0.482361 -0.441426 22 O -0.466517 -0.448548 23 O -0.442862 -0.438286 24 O -0.433743 -0.269449 25 O -0.430564 -0.269489 26 O -0.414884 -0.385692 27 O -0.401105 -0.406638 28 O -0.330190 -0.335279 29 O -0.329581 -0.303424 30 V -0.052990 -0.297708 31 V -0.015131 -0.168720 32 V 0.017398 -0.260979 33 V 0.027506 -0.236360 34 V 0.043801 -0.099796 35 V 0.081688 -0.238670 36 V 0.103420 -0.034451 37 V 0.129429 -0.215739 38 V 0.133282 -0.208543 39 V 0.146595 -0.229960 40 V 0.158634 -0.196437 41 V 0.170809 -0.215940 42 V 0.177050 -0.197546 43 V 0.183887 -0.208429 44 V 0.196986 -0.235289 45 V 0.197648 -0.221457 46 V 0.202475 -0.239995 47 V 0.204151 -0.242651 48 V 0.208321 -0.268414 49 V 0.213729 -0.226238 50 V 0.214905 -0.230078 51 V 0.214987 -0.231497 52 V 0.220836 -0.230144 53 V 0.292506 -0.071663 54 V 0.296954 -0.123943 55 V 0.303844 -0.089879 56 V 0.306826 -0.106369 57 V 0.340874 -0.037926 Total kinetic energy from orbitals=-3.433780423071D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 126.461 0.215 80.616 -30.609 -0.048 56.438 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 -0.000020319 0.000014910 -0.000009889 2 6 -0.000002227 0.000009584 -0.000005478 3 6 0.000025269 -0.000027973 0.000012668 4 6 -0.000010798 0.000005871 -0.000007984 5 6 -0.000015152 -0.000001438 -0.000002503 6 6 0.000017824 0.000017050 0.000010333 7 6 -0.002404707 -0.002552970 0.002502090 8 6 -0.002530739 0.002641534 0.002611329 9 1 -0.000006062 0.000009182 0.000000557 10 1 0.000000977 0.000001217 0.000003438 11 1 0.000002898 -0.000001545 -0.000003632 12 1 -0.000002588 -0.000007263 -0.000003979 13 16 0.004867608 -0.000076756 -0.005195705 14 8 0.000019438 0.000005589 0.000047761 15 8 0.000014764 0.000005846 0.000004899 16 1 -0.000002044 -0.000009366 0.000001469 17 1 0.000028343 -0.000018961 0.000003766 18 1 0.000015947 -0.000006283 0.000034638 19 1 0.000001569 -0.000008229 -0.000003781 ------------------------------------------------------------------- Cartesian Forces: Max 0.005195705 RMS 0.001252833 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003274388 RMS 0.000496034 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02572 0.00533 0.00603 0.00700 0.00826 Eigenvalues --- 0.00864 0.01060 0.01424 0.01495 0.01614 Eigenvalues --- 0.01742 0.01969 0.02029 0.02227 0.02305 Eigenvalues --- 0.02552 0.02864 0.03014 0.03205 0.03518 Eigenvalues --- 0.03590 0.04313 0.06538 0.07906 0.10250 Eigenvalues --- 0.10354 0.10917 0.11042 0.11053 0.11482 Eigenvalues --- 0.14756 0.14859 0.15950 0.22821 0.23455 Eigenvalues --- 0.25905 0.26183 0.26974 0.27098 0.27505 Eigenvalues --- 0.27977 0.30286 0.36542 0.38682 0.42375 Eigenvalues --- 0.49892 0.52496 0.57099 0.61160 0.64312 Eigenvalues --- 0.70729 Eigenvectors required to have negative eigenvalues: R13 R16 D21 D10 D24 1 0.51932 0.51896 0.30308 -0.30230 0.24391 D13 R21 R22 A29 A36 1 -0.24357 0.12520 0.12517 -0.10436 0.08240 RFO step: Lambda0=7.873124683D-04 Lambda=-1.93371869D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01854256 RMS(Int)= 0.00041785 Iteration 2 RMS(Cart)= 0.00036724 RMS(Int)= 0.00013772 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00013772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77017 0.00055 0.00000 -0.01247 -0.01261 2.75756 R2 2.75984 -0.00002 0.00000 -0.00627 -0.00629 2.75355 R3 2.58439 0.00033 0.00000 0.01336 0.01334 2.59773 R4 2.75963 -0.00004 0.00000 -0.00611 -0.00614 2.75350 R5 2.58496 0.00029 0.00000 0.01291 0.01285 2.59780 R6 2.55690 0.00003 0.00000 0.00366 0.00369 2.56059 R7 2.05972 0.00001 0.00000 -0.00014 -0.00014 2.05958 R8 2.74123 0.00004 0.00000 -0.00513 -0.00508 2.73615 R9 2.05903 0.00000 0.00000 -0.00011 -0.00011 2.05892 R10 2.55684 0.00003 0.00000 0.00371 0.00374 2.56058 R11 2.05903 0.00000 0.00000 -0.00010 -0.00010 2.05893 R12 2.05972 0.00001 0.00000 -0.00014 -0.00014 2.05958 R13 4.53534 0.00315 0.00000 -0.07391 -0.07404 4.46130 R14 2.05141 -0.00003 0.00000 0.00061 0.00075 2.05216 R15 2.04863 0.00001 0.00000 -0.00001 -0.00001 2.04863 R16 4.52213 0.00327 0.00000 -0.06134 -0.06144 4.46069 R17 2.04884 -0.00001 0.00000 -0.00017 -0.00017 2.04867 R18 2.05172 -0.00004 0.00000 0.00038 0.00047 2.05218 R19 2.68882 -0.00005 0.00000 0.00279 0.00279 2.69162 R20 2.69235 0.00002 0.00000 0.00250 0.00250 2.69485 R21 4.67775 0.00083 0.00000 0.00206 0.00217 4.67992 R22 4.67880 0.00083 0.00000 0.00154 0.00166 4.68046 A1 2.05666 -0.00005 0.00000 0.00264 0.00269 2.05934 A2 2.09557 0.00007 0.00000 -0.00547 -0.00583 2.08974 A3 2.11782 0.00001 0.00000 0.00102 0.00127 2.11909 A4 2.05682 -0.00005 0.00000 0.00253 0.00260 2.05941 A5 2.09516 0.00007 0.00000 -0.00516 -0.00555 2.08961 A6 2.11795 0.00001 0.00000 0.00091 0.00119 2.11914 A7 2.12052 0.00000 0.00000 -0.00166 -0.00174 2.11878 A8 2.04205 0.00000 0.00000 0.00265 0.00268 2.04473 A9 2.12051 -0.00001 0.00000 -0.00101 -0.00098 2.11953 A10 2.10569 0.00005 0.00000 -0.00098 -0.00097 2.10472 A11 2.12395 -0.00003 0.00000 -0.00127 -0.00127 2.12268 A12 2.05353 -0.00002 0.00000 0.00225 0.00225 2.05578 A13 2.10569 0.00005 0.00000 -0.00096 -0.00096 2.10474 A14 2.05352 -0.00002 0.00000 0.00225 0.00225 2.05577 A15 2.12397 -0.00003 0.00000 -0.00129 -0.00130 2.12267 A16 2.12056 0.00000 0.00000 -0.00170 -0.00177 2.11879 A17 2.04199 0.00000 0.00000 0.00270 0.00273 2.04472 A18 2.12053 -0.00001 0.00000 -0.00103 -0.00099 2.11954 A19 1.57889 0.00060 0.00000 0.01845 0.01863 1.59752 A20 2.17522 0.00009 0.00000 -0.00794 -0.00851 2.16672 A21 2.11975 0.00008 0.00000 -0.00515 -0.00516 2.11459 A22 1.99203 -0.00019 0.00000 -0.01702 -0.01710 1.97493 A23 1.94919 -0.00002 0.00000 0.00143 0.00111 1.95029 A24 1.58125 0.00059 0.00000 0.01639 0.01653 1.59778 A25 2.11944 0.00008 0.00000 -0.00494 -0.00493 2.11452 A26 2.17442 0.00010 0.00000 -0.00736 -0.00785 2.16658 A27 1.98787 -0.00016 0.00000 -0.01251 -0.01259 1.97528 A28 1.94906 -0.00001 0.00000 0.00150 0.00122 1.95028 A29 1.26629 -0.00072 0.00000 0.01560 0.01535 1.28165 A30 1.98585 0.00004 0.00000 -0.00517 -0.00509 1.98076 A31 1.85677 0.00018 0.00000 0.01648 0.01633 1.87311 A32 1.17520 -0.00039 0.00000 0.01410 0.01415 1.18935 A33 1.98448 0.00004 0.00000 -0.00343 -0.00335 1.98113 A34 1.85680 0.00018 0.00000 0.01648 0.01633 1.87314 A35 1.17611 -0.00039 0.00000 0.01312 0.01328 1.18939 A36 2.26117 -0.00004 0.00000 -0.02074 -0.02076 2.24041 A37 2.43236 -0.00014 0.00000 -0.00148 -0.00159 2.43076 A38 2.43313 -0.00013 0.00000 -0.00263 -0.00282 2.43031 A39 1.45960 0.00022 0.00000 0.01757 0.01754 1.47714 A40 1.45970 0.00022 0.00000 0.01746 0.01745 1.47715 A41 0.90288 -0.00007 0.00000 0.01142 0.01192 0.91481 D1 -0.00129 0.00000 0.00000 0.00159 0.00159 0.00030 D2 -2.97098 -0.00017 0.00000 0.01249 0.01239 -2.95859 D3 2.96921 0.00018 0.00000 -0.01003 -0.00994 2.95927 D4 -0.00049 0.00001 0.00000 0.00087 0.00086 0.00038 D5 -0.02118 0.00005 0.00000 -0.00480 -0.00481 -0.02599 D6 3.13587 0.00005 0.00000 -0.00272 -0.00272 3.13314 D7 -2.98938 -0.00013 0.00000 0.00765 0.00765 -2.98172 D8 0.16767 -0.00013 0.00000 0.00973 0.00974 0.17741 D9 -0.80885 0.00004 0.00000 0.01907 0.01899 -0.78986 D10 0.57797 -0.00079 0.00000 0.07522 0.07500 0.65297 D11 -2.88518 -0.00018 0.00000 0.02870 0.02862 -2.85656 D12 2.15554 0.00021 0.00000 0.00716 0.00716 2.16270 D13 -2.74083 -0.00062 0.00000 0.06331 0.06317 -2.67766 D14 0.07920 -0.00001 0.00000 0.01679 0.01680 0.09600 D15 0.02295 -0.00006 0.00000 0.00262 0.00262 0.02557 D16 -3.13403 -0.00005 0.00000 0.00049 0.00050 -3.13353 D17 2.99027 0.00012 0.00000 -0.00906 -0.00906 2.98121 D18 -0.16670 0.00012 0.00000 -0.01118 -0.01119 -0.17789 D19 0.81254 -0.00008 0.00000 -0.02311 -0.02301 0.78953 D20 2.88533 0.00017 0.00000 -0.02860 -0.02852 2.85682 D21 -0.58272 0.00083 0.00000 -0.07097 -0.07077 -0.65349 D22 -2.15101 -0.00025 0.00000 -0.01195 -0.01193 -2.16295 D23 -0.07822 0.00000 0.00000 -0.01744 -0.01745 -0.09566 D24 2.73691 0.00066 0.00000 -0.05981 -0.05970 2.67721 D25 -0.02268 0.00005 0.00000 -0.00376 -0.00376 -0.02644 D26 3.12344 0.00002 0.00000 -0.00316 -0.00316 3.12028 D27 3.13498 0.00005 0.00000 -0.00157 -0.00157 3.13341 D28 -0.00208 0.00002 0.00000 -0.00098 -0.00098 -0.00305 D29 -0.00046 0.00000 0.00000 0.00056 0.00056 0.00010 D30 -3.13778 -0.00003 0.00000 0.00121 0.00121 -3.13657 D31 3.13678 0.00004 0.00000 -0.00002 -0.00002 3.13676 D32 -0.00054 0.00000 0.00000 0.00063 0.00063 0.00009 D33 0.02267 -0.00005 0.00000 0.00378 0.00378 0.02645 D34 -3.13507 -0.00005 0.00000 0.00164 0.00164 -3.13343 D35 -3.12337 -0.00002 0.00000 0.00311 0.00311 -3.12026 D36 0.00208 -0.00002 0.00000 0.00097 0.00097 0.00304 D37 0.89160 -0.00045 0.00000 -0.01382 -0.01383 0.87777 D38 -1.00701 -0.00023 0.00000 -0.01655 -0.01650 -1.02352 D39 2.67995 -0.00047 0.00000 0.00326 0.00341 2.68335 D40 1.35991 -0.00047 0.00000 -0.01455 -0.01462 1.34529 D41 3.07551 -0.00009 0.00000 -0.01502 -0.01513 3.06038 D42 1.17690 0.00014 0.00000 -0.01775 -0.01781 1.15909 D43 -1.41933 -0.00010 0.00000 0.00205 0.00210 -1.41723 D44 -2.73936 -0.00011 0.00000 -0.01575 -0.01593 -2.75529 D45 -0.89180 0.00044 0.00000 0.01407 0.01411 -0.87769 D46 1.00858 0.00023 0.00000 0.01453 0.01455 1.02313 D47 -2.68011 0.00046 0.00000 -0.00301 -0.00312 -2.68323 D48 -1.35959 0.00046 0.00000 0.01427 0.01445 -1.34514 D49 -3.07531 0.00008 0.00000 0.01476 0.01485 -3.06047 D50 -1.17493 -0.00014 0.00000 0.01522 0.01529 -1.15965 D51 1.41957 0.00009 0.00000 -0.00231 -0.00239 1.41718 D52 2.74008 0.00010 0.00000 0.01496 0.01518 2.75526 Item Value Threshold Converged? Maximum Force 0.003274 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.086574 0.001800 NO RMS Displacement 0.018552 0.001200 NO Predicted change in Energy= 3.077892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901745 0.453298 -0.006143 2 6 0 -0.899714 1.912514 0.001647 3 6 0 -2.042392 2.601205 -0.584099 4 6 0 -3.093384 1.915826 -1.095674 5 6 0 -3.095308 0.467941 -1.103647 6 6 0 -2.046212 -0.225838 -0.599569 7 6 0 0.239915 -0.231904 0.335606 8 6 0 0.244091 2.590717 0.350281 9 1 0 -2.023085 3.690899 -0.577910 10 1 0 -3.958386 2.427233 -1.516767 11 1 0 -3.961627 -0.036490 -1.530415 12 1 0 -2.029821 -1.315582 -0.605370 13 16 0 1.568015 1.184734 -1.007060 14 8 0 1.182980 1.192092 -2.378353 15 8 0 2.883773 1.179945 -0.457161 16 1 0 0.364463 3.643119 0.119525 17 1 0 0.931115 2.268023 1.126936 18 1 0 0.927890 0.080575 1.115572 19 1 0 0.357493 -1.282039 0.093458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459238 0.000000 3 C 2.499722 1.457088 0.000000 4 C 2.851201 2.452817 1.355005 0.000000 5 C 2.452845 2.851157 2.435031 1.447908 0.000000 6 C 1.457115 2.499693 2.827087 2.435039 1.355001 7 C 1.374657 2.451288 3.752504 4.215708 3.699317 8 C 2.451232 1.374698 2.470056 3.699325 4.215646 9 H 3.473670 2.181858 1.089883 2.136470 3.437080 10 H 3.939728 3.453403 2.138029 1.089534 2.180458 11 H 3.453429 3.939688 3.396529 2.180455 1.089537 12 H 2.181872 3.473645 3.916864 3.437086 2.136468 13 S 2.763431 2.763484 3.901323 4.719215 4.719079 14 O 3.243343 3.243613 3.950692 4.522869 4.522501 15 O 3.880925 3.880971 5.128664 6.056041 6.055931 16 H 3.434244 2.146401 2.715442 4.051785 4.852620 17 H 2.817175 2.178210 3.446795 4.610926 4.942457 18 H 2.178241 2.817263 4.250298 4.942510 4.610977 19 H 2.146391 3.434263 4.614988 4.852724 4.051830 6 7 8 9 10 6 C 0.000000 7 C 2.470013 0.000000 8 C 3.752423 2.822662 0.000000 9 H 3.916865 4.619964 2.685522 0.000000 10 H 3.396534 5.303586 4.601457 2.494733 0.000000 11 H 2.138023 4.601431 5.303517 4.307974 2.463763 12 H 1.089883 2.685422 4.619860 5.006561 4.307978 13 S 3.901076 2.360819 2.360495 4.400117 5.687241 14 O 3.949971 3.206666 3.206729 4.445727 5.357382 15 O 5.128475 3.100287 3.100026 5.513323 7.035171 16 H 4.614897 3.883041 1.084107 2.487788 4.779420 17 H 4.250252 2.711752 1.085969 3.695725 5.560732 18 H 3.446865 1.085956 2.711838 4.960905 6.025920 19 H 2.715445 1.084086 3.882918 5.554098 5.914248 11 12 13 14 15 11 H 0.000000 12 H 2.494726 0.000000 13 S 5.687023 4.399700 0.000000 14 O 5.356807 4.444545 1.424343 0.000000 15 O 7.034990 5.512986 1.426054 2.565897 0.000000 16 H 5.914126 5.553988 2.959964 3.594009 3.570254 17 H 6.025880 4.960872 2.476509 3.675339 2.739735 18 H 5.560785 3.695801 2.476791 3.675330 2.739996 19 H 4.779451 2.487720 2.959979 3.593411 3.570243 16 17 18 19 16 H 0.000000 17 H 1.796347 0.000000 18 H 3.741829 2.187480 0.000000 19 H 4.925232 3.741665 1.796326 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 -0.656061 0.729414 -0.645380 2 6 0 -0.656164 -0.729824 -0.644988 3 6 0 -1.801793 -1.413549 -0.059192 4 6 0 -2.853460 -0.723777 0.445043 5 6 0 -2.853267 0.724131 0.444898 6 6 0 -1.801480 1.413538 -0.059572 7 6 0 0.487738 1.411020 -0.987168 8 6 0 0.487785 -1.411642 -0.986016 9 1 0 -1.784079 -2.503288 -0.059211 10 1 0 -3.720607 -1.231550 0.866119 11 1 0 -3.720247 1.232213 0.865954 12 1 0 -1.783496 2.503273 -0.059822 13 16 0 1.809285 -0.000007 0.367816 14 8 0 1.419698 0.000888 1.737843 15 8 0 3.126863 -0.000223 -0.177728 16 1 0 0.605835 -2.462908 -0.748970 17 1 0 1.177856 -1.094312 -1.762182 18 1 0 1.177831 1.093168 -1.763083 19 1 0 0.606067 2.462323 -0.750519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0104478 0.7015912 0.6547770 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 337.7983133557 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_Tsbarny_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003102 0.000035 0.000472 Ang= 0.36 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) = 0.398914926990E-02 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001009499 0.000758768 -0.000420370 2 6 -0.000970249 -0.000751543 -0.000424604 3 6 0.000339190 -0.000010663 0.000288965 4 6 -0.000185026 -0.000392547 -0.000078987 5 6 -0.000186594 0.000393869 -0.000076503 6 6 0.000343990 0.000008334 0.000300182 7 6 0.001473576 -0.000074528 -0.000417300 8 6 0.001427021 0.000086624 -0.000382119 9 1 0.000004387 -0.000006947 -0.000006017 10 1 0.000009318 -0.000005116 -0.000005977 11 1 0.000009978 0.000005349 -0.000006065 12 1 0.000003672 0.000006659 -0.000005739 13 16 -0.000880132 -0.000014257 0.000677040 14 8 0.000065777 0.000005204 0.000117722 15 8 -0.000113672 0.000003258 -0.000017890 16 1 -0.000032639 0.000021348 0.000024263 17 1 -0.000124006 0.000048776 0.000196748 18 1 -0.000131751 -0.000046815 0.000200723 19 1 -0.000043342 -0.000035776 0.000035928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473576 RMS 0.000422703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935861 RMS 0.000174532 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.03373 0.00533 0.00603 0.00703 0.00825 Eigenvalues --- 0.00864 0.01060 0.01424 0.01589 0.01614 Eigenvalues --- 0.01741 0.01969 0.02040 0.02227 0.02305 Eigenvalues --- 0.02552 0.02864 0.03014 0.03200 0.03517 Eigenvalues --- 0.03609 0.04348 0.06534 0.07897 0.10239 Eigenvalues --- 0.10354 0.10916 0.11042 0.11052 0.11479 Eigenvalues --- 0.14756 0.14858 0.15948 0.22816 0.23449 Eigenvalues --- 0.25903 0.26183 0.26969 0.27097 0.27505 Eigenvalues --- 0.27977 0.30276 0.36446 0.38681 0.42374 Eigenvalues --- 0.49892 0.52492 0.57097 0.61053 0.64312 Eigenvalues --- 0.70725 Eigenvectors required to have negative eigenvalues: R13 R16 D10 D21 D13 1 0.52450 0.52122 -0.29973 0.29911 -0.24711 D24 R22 R21 A29 R5 1 0.24645 0.11470 0.11431 -0.10688 -0.08658 RFO step: Lambda0=4.174912244D-05 Lambda=-1.18977600D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00318651 RMS(Int)= 0.00001130 Iteration 2 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75756 -0.00046 0.00000 0.00135 0.00135 2.75891 R2 2.75355 -0.00026 0.00000 0.00045 0.00045 2.75399 R3 2.59773 0.00094 0.00000 -0.00089 -0.00090 2.59683 R4 2.75350 -0.00025 0.00000 0.00049 0.00049 2.75399 R5 2.59780 0.00092 0.00000 -0.00095 -0.00095 2.59685 R6 2.56059 0.00020 0.00000 -0.00022 -0.00022 2.56037 R7 2.05958 -0.00001 0.00000 0.00002 0.00002 2.05960 R8 2.73615 -0.00033 0.00000 0.00019 0.00019 2.73634 R9 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56058 0.00020 0.00000 -0.00022 -0.00022 2.56037 R11 2.05893 -0.00001 0.00000 -0.00001 -0.00001 2.05892 R12 2.05958 -0.00001 0.00000 0.00002 0.00002 2.05960 R13 4.46130 -0.00057 0.00000 0.01612 0.01612 4.47742 R14 2.05216 0.00003 0.00000 -0.00015 -0.00015 2.05201 R15 2.04863 0.00002 0.00000 -0.00018 -0.00018 2.04845 R16 4.46069 -0.00057 0.00000 0.01633 0.01633 4.47702 R17 2.04867 0.00001 0.00000 -0.00021 -0.00021 2.04845 R18 2.05218 0.00003 0.00000 -0.00016 -0.00016 2.05202 R19 2.69162 -0.00013 0.00000 -0.00091 -0.00091 2.69071 R20 2.69485 -0.00011 0.00000 -0.00074 -0.00074 2.69411 R21 4.67992 -0.00003 0.00000 0.00629 0.00629 4.68621 R22 4.68046 -0.00004 0.00000 0.00578 0.00578 4.68624 A1 2.05934 0.00006 0.00000 -0.00030 -0.00030 2.05904 A2 2.08974 -0.00005 0.00000 0.00167 0.00166 2.09140 A3 2.11909 -0.00001 0.00000 -0.00068 -0.00068 2.11841 A4 2.05941 0.00005 0.00000 -0.00037 -0.00037 2.05904 A5 2.08961 -0.00004 0.00000 0.00179 0.00178 2.09139 A6 2.11914 -0.00001 0.00000 -0.00072 -0.00072 2.11842 A7 2.11878 0.00001 0.00000 0.00031 0.00031 2.11909 A8 2.04473 -0.00001 0.00000 -0.00025 -0.00025 2.04448 A9 2.11953 0.00000 0.00000 -0.00005 -0.00005 2.11948 A10 2.10472 -0.00006 0.00000 0.00005 0.00005 2.10477 A11 2.12268 0.00003 0.00000 0.00007 0.00007 2.12275 A12 2.05578 0.00003 0.00000 -0.00012 -0.00012 2.05566 A13 2.10474 -0.00007 0.00000 0.00004 0.00003 2.10477 A14 2.05577 0.00003 0.00000 -0.00011 -0.00011 2.05566 A15 2.12267 0.00003 0.00000 0.00008 0.00008 2.12275 A16 2.11879 0.00001 0.00000 0.00030 0.00030 2.11909 A17 2.04472 0.00000 0.00000 -0.00024 -0.00024 2.04448 A18 2.11954 0.00000 0.00000 -0.00006 -0.00006 2.11948 A19 1.59752 -0.00013 0.00000 -0.00372 -0.00372 1.59380 A20 2.16672 -0.00015 0.00000 0.00025 0.00024 2.16695 A21 2.11459 -0.00002 0.00000 0.00073 0.00073 2.11532 A22 1.97493 0.00011 0.00000 0.00357 0.00356 1.97849 A23 1.95029 0.00009 0.00000 0.00071 0.00070 1.95099 A24 1.59778 -0.00013 0.00000 -0.00392 -0.00392 1.59386 A25 2.11452 -0.00001 0.00000 0.00080 0.00081 2.11532 A26 2.16658 -0.00014 0.00000 0.00036 0.00034 2.16692 A27 1.97528 0.00010 0.00000 0.00308 0.00307 1.97835 A28 1.95028 0.00008 0.00000 0.00072 0.00071 1.95099 A29 1.28165 0.00026 0.00000 -0.00312 -0.00312 1.27852 A30 1.98076 0.00001 0.00000 0.00221 0.00221 1.98297 A31 1.87311 -0.00009 0.00000 -0.00458 -0.00458 1.86852 A32 1.18935 0.00012 0.00000 -0.00324 -0.00324 1.18611 A33 1.98113 0.00000 0.00000 0.00168 0.00168 1.98281 A34 1.87314 -0.00009 0.00000 -0.00462 -0.00462 1.86851 A35 1.18939 0.00012 0.00000 -0.00326 -0.00326 1.18614 A36 2.24041 0.00001 0.00000 0.00446 0.00446 2.24487 A37 2.43076 0.00003 0.00000 0.00075 0.00075 2.43151 A38 2.43031 0.00004 0.00000 0.00135 0.00134 2.43166 A39 1.47714 -0.00006 0.00000 -0.00435 -0.00436 1.47278 A40 1.47715 -0.00006 0.00000 -0.00436 -0.00436 1.47279 A41 0.91481 0.00002 0.00000 -0.00283 -0.00281 0.91200 D1 0.00030 0.00000 0.00000 -0.00035 -0.00035 -0.00004 D2 -2.95859 0.00001 0.00000 -0.00447 -0.00447 -2.96306 D3 2.95927 -0.00001 0.00000 0.00371 0.00372 2.96299 D4 0.00038 0.00000 0.00000 -0.00041 -0.00041 -0.00003 D5 -0.02599 0.00000 0.00000 0.00071 0.00071 -0.02528 D6 3.13314 -0.00001 0.00000 0.00029 0.00029 3.13343 D7 -2.98172 0.00001 0.00000 -0.00368 -0.00368 -2.98540 D8 0.17741 0.00001 0.00000 -0.00410 -0.00410 0.17331 D9 -0.78986 0.00003 0.00000 -0.00393 -0.00393 -0.79379 D10 0.65297 0.00025 0.00000 -0.01188 -0.01189 0.64108 D11 -2.85656 0.00000 0.00000 -0.00593 -0.00594 -2.86249 D12 2.16270 0.00003 0.00000 0.00033 0.00033 2.16302 D13 -2.67766 0.00024 0.00000 -0.00763 -0.00763 -2.68529 D14 0.09600 -0.00001 0.00000 -0.00168 -0.00168 0.09432 D15 0.02557 0.00001 0.00000 -0.00023 -0.00023 0.02534 D16 -3.13353 0.00001 0.00000 0.00016 0.00016 -3.13337 D17 2.98121 -0.00001 0.00000 0.00424 0.00424 2.98545 D18 -0.17789 0.00000 0.00000 0.00463 0.00463 -0.17326 D19 0.78953 -0.00003 0.00000 0.00438 0.00439 0.79392 D20 2.85682 -0.00001 0.00000 0.00568 0.00568 2.86250 D21 -0.65349 -0.00024 0.00000 0.01229 0.01229 -0.64120 D22 -2.16295 -0.00003 0.00000 0.00007 0.00007 -2.16288 D23 -0.09566 0.00000 0.00000 0.00136 0.00136 -0.09431 D24 2.67721 -0.00024 0.00000 0.00797 0.00797 2.68518 D25 -0.02644 0.00000 0.00000 0.00047 0.00047 -0.02597 D26 3.12028 0.00001 0.00000 0.00044 0.00044 3.12072 D27 3.13341 -0.00001 0.00000 0.00006 0.00006 3.13347 D28 -0.00305 0.00000 0.00000 0.00003 0.00003 -0.00302 D29 0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D30 -3.13657 0.00001 0.00000 -0.00013 -0.00013 -3.13670 D31 3.13676 -0.00001 0.00000 -0.00008 -0.00008 3.13668 D32 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D33 0.02645 0.00000 0.00000 -0.00049 -0.00049 0.02596 D34 -3.13343 0.00001 0.00000 -0.00005 -0.00005 -3.13348 D35 -3.12026 -0.00001 0.00000 -0.00047 -0.00047 -3.12073 D36 0.00304 0.00000 0.00000 -0.00003 -0.00003 0.00302 D37 0.87777 0.00011 0.00000 0.00232 0.00232 0.88009 D38 -1.02352 0.00002 0.00000 0.00195 0.00195 -1.02157 D39 2.68335 0.00010 0.00000 -0.00235 -0.00234 2.68101 D40 1.34529 0.00007 0.00000 0.00180 0.00180 1.34709 D41 3.06038 0.00006 0.00000 0.00232 0.00232 3.06270 D42 1.15909 -0.00004 0.00000 0.00195 0.00194 1.16103 D43 -1.41723 0.00004 0.00000 -0.00235 -0.00234 -1.41957 D44 -2.75529 0.00002 0.00000 0.00180 0.00180 -2.75349 D45 -0.87769 -0.00011 0.00000 -0.00242 -0.00242 -0.88010 D46 1.02313 -0.00001 0.00000 -0.00137 -0.00137 1.02176 D47 -2.68323 -0.00010 0.00000 0.00220 0.00219 -2.68104 D48 -1.34514 -0.00008 0.00000 -0.00194 -0.00194 -1.34709 D49 -3.06047 -0.00006 0.00000 -0.00223 -0.00222 -3.06269 D50 -1.15965 0.00005 0.00000 -0.00119 -0.00118 -1.16083 D51 1.41718 -0.00005 0.00000 0.00239 0.00238 1.41956 D52 2.75526 -0.00002 0.00000 -0.00176 -0.00175 2.75351 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.015321 0.001800 NO RMS Displacement 0.003187 0.001200 NO Predicted change in Energy= 1.495113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900681 0.452869 -0.006874 2 6 0 -0.898582 1.912799 0.000909 3 6 0 -2.041822 2.601186 -0.584741 4 6 0 -3.092739 1.915834 -1.096197 5 6 0 -3.094840 0.467850 -1.103885 6 6 0 -2.045918 -0.225940 -0.599765 7 6 0 0.238274 -0.234144 0.338342 8 6 0 0.242344 2.592809 0.353456 9 1 0 -2.022509 3.690892 -0.578766 10 1 0 -3.957714 2.427150 -1.517456 11 1 0 -3.961294 -0.036452 -1.530526 12 1 0 -2.029769 -1.315700 -0.605357 13 16 0 1.569709 1.184863 -1.013515 14 8 0 1.184396 1.192958 -2.384226 15 8 0 2.882805 1.180050 -0.458299 16 1 0 0.360484 3.646417 0.127633 17 1 0 0.932796 2.266227 1.125313 18 1 0 0.929748 0.082220 1.113523 19 1 0 0.353373 -1.285619 0.101288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459951 0.000000 3 C 2.500279 1.457347 0.000000 4 C 2.851668 2.453157 1.354888 0.000000 5 C 2.453160 2.851666 2.435052 1.448006 0.000000 6 C 1.457351 2.500279 2.827169 2.435051 1.354887 7 C 1.374183 2.452686 3.753667 4.216154 3.698982 8 C 2.452689 1.374196 2.469351 3.698995 4.216170 9 H 3.474241 2.181938 1.089894 2.136342 3.437099 10 H 3.940189 3.453734 2.137963 1.089534 2.180470 11 H 3.453737 3.940187 3.396470 2.180469 1.089534 12 H 2.181940 3.474241 3.916959 3.437098 2.136342 13 S 2.766219 2.766117 3.902943 4.720124 4.720200 14 O 3.247626 3.247435 3.953445 4.524981 4.525142 15 O 3.879090 3.879005 5.127140 6.054372 6.054441 16 H 3.436186 2.146332 2.714970 4.051843 4.853781 17 H 2.816336 2.177875 3.447439 4.611162 4.942200 18 H 2.177875 2.816331 4.249649 4.942207 4.611173 19 H 2.146320 3.436181 4.616800 4.853757 4.051823 6 7 8 9 10 6 C 0.000000 7 C 2.469341 0.000000 8 C 3.753681 2.826996 0.000000 9 H 3.916959 4.621487 2.684099 0.000000 10 H 3.396470 5.304035 4.600895 2.494634 0.000000 11 H 2.137963 4.600882 5.304052 4.307879 2.463639 12 H 1.089894 2.684092 4.621500 5.006668 4.307879 13 S 3.903116 2.369350 2.369139 4.401502 5.687674 14 O 3.953796 3.216231 3.215890 4.447876 5.358713 15 O 5.127293 3.102922 3.102720 5.511892 7.033475 16 H 4.616821 3.888199 1.083995 2.485887 4.779097 17 H 4.249651 2.711742 1.085883 3.696943 5.561224 18 H 3.447449 1.085877 2.711694 4.960059 6.025614 19 H 2.714957 1.083993 3.888202 5.556344 5.915273 11 12 13 14 15 11 H 0.000000 12 H 2.494634 0.000000 13 S 5.687785 4.401779 0.000000 14 O 5.358952 4.448438 1.423861 0.000000 15 O 7.033579 5.512149 1.425661 2.567870 0.000000 16 H 5.915300 5.556365 2.970469 3.606622 3.576085 17 H 6.025606 4.960062 2.479837 3.678597 2.736813 18 H 5.561238 3.696954 2.479852 3.678700 2.736839 19 H 4.779078 2.485884 2.970781 3.607177 3.576407 16 17 18 19 16 H 0.000000 17 H 1.796616 0.000000 18 H 3.741596 2.184042 0.000000 19 H 4.932111 3.741653 1.796611 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 -0.656073 0.730152 -0.645149 2 6 0 -0.655972 -0.729800 -0.645434 3 6 0 -1.801517 -1.413604 -0.058918 4 6 0 -2.852669 -0.724196 0.446568 5 6 0 -2.852788 0.723810 0.446819 6 6 0 -1.801743 1.413565 -0.058414 7 6 0 0.484628 1.413823 -0.991237 8 6 0 0.484827 -1.413173 -0.991833 9 1 0 -1.783696 -2.503352 -0.059256 10 1 0 -3.719324 -1.232156 0.868433 11 1 0 -3.719531 1.231482 0.868850 12 1 0 -1.784101 2.503316 -0.058378 13 16 0 1.810963 -0.000045 0.370977 14 8 0 1.422463 -0.000573 1.740812 15 8 0 3.125348 0.000119 -0.181202 16 1 0 0.600988 -2.465769 -0.760330 17 1 0 1.177517 -1.091506 -1.763748 18 1 0 1.177458 1.092535 -1.763175 19 1 0 0.600629 2.466343 -0.759317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043324 0.7010504 0.6546327 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 337.6976177093 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_Tsbarny_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000271 -0.000261 -0.000030 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) = 0.400136557300E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139577 -0.000114795 0.000057654 2 6 0.000142081 0.000116640 0.000061320 3 6 -0.000052458 0.000005471 -0.000043757 4 6 0.000026722 0.000058671 0.000010159 5 6 0.000026285 -0.000058808 0.000009666 6 6 -0.000052420 -0.000004963 -0.000044425 7 6 -0.000228785 -0.000008221 0.000080237 8 6 -0.000232003 0.000007016 0.000080004 9 1 -0.000000571 0.000000973 0.000001125 10 1 -0.000001621 0.000000662 0.000000875 11 1 -0.000001619 -0.000000654 0.000000895 12 1 -0.000000519 -0.000000958 0.000000998 13 16 0.000160751 0.000000514 -0.000110522 14 8 -0.000014641 -0.000001469 -0.000016449 15 8 0.000021476 -0.000000756 -0.000001381 16 1 0.000007951 -0.000005606 -0.000006868 17 1 0.000024991 -0.000009497 -0.000036374 18 1 0.000025729 0.000009778 -0.000035511 19 1 0.000009073 0.000006001 -0.000007647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232003 RMS 0.000066754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128332 RMS 0.000027167 Search for a saddle point. Step number 3 out of a maximum of 114 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 --- -0.04074 0.00533 0.00603 0.00705 0.00832 Eigenvalues --- 0.00864 0.01060 0.01424 0.01585 0.01614 Eigenvalues --- 0.01745 0.01969 0.02107 0.02227 0.02306 Eigenvalues --- 0.02552 0.02864 0.03019 0.03211 0.03517 Eigenvalues --- 0.03624 0.04377 0.06535 0.07899 0.10267 Eigenvalues --- 0.10355 0.10916 0.11042 0.11053 0.11480 Eigenvalues --- 0.14756 0.14858 0.15949 0.22817 0.23450 Eigenvalues --- 0.25903 0.26183 0.26969 0.27097 0.27505 Eigenvalues --- 0.27977 0.30275 0.36432 0.38681 0.42373 Eigenvalues --- 0.49892 0.52491 0.57098 0.61031 0.64312 Eigenvalues --- 0.70724 Eigenvectors required to have negative eigenvalues: R13 R16 D21 D10 D24 1 0.52620 0.52573 0.29700 -0.29668 0.24568 D13 R21 R22 A29 R5 1 -0.24537 0.11137 0.11085 -0.10953 -0.09285 RFO step: Lambda0=1.039491249D-06 Lambda=-3.15651259D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048956 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75891 0.00008 0.00000 -0.00020 -0.00020 2.75871 R2 2.75399 0.00004 0.00000 -0.00008 -0.00008 2.75391 R3 2.59683 -0.00012 0.00000 0.00019 0.00019 2.59702 R4 2.75399 0.00004 0.00000 -0.00008 -0.00008 2.75391 R5 2.59685 -0.00013 0.00000 0.00017 0.00017 2.59703 R6 2.56037 -0.00003 0.00000 0.00004 0.00005 2.56041 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73634 0.00005 0.00000 -0.00004 -0.00004 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56037 -0.00003 0.00000 0.00005 0.00005 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 4.47742 0.00010 0.00000 -0.00251 -0.00251 4.47492 R14 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R15 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R16 4.47702 0.00011 0.00000 -0.00215 -0.00215 4.47488 R17 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R18 2.05202 0.00000 0.00000 0.00001 0.00001 2.05204 R19 2.69071 0.00002 0.00000 0.00013 0.00013 2.69084 R20 2.69411 0.00002 0.00000 0.00010 0.00010 2.69421 R21 4.68621 0.00000 0.00000 -0.00094 -0.00094 4.68528 R22 4.68624 0.00000 0.00000 -0.00096 -0.00096 4.68528 A1 2.05904 -0.00001 0.00000 0.00006 0.00006 2.05909 A2 2.09140 0.00001 0.00000 -0.00025 -0.00025 2.09115 A3 2.11841 0.00000 0.00000 0.00010 0.00010 2.11851 A4 2.05904 -0.00001 0.00000 0.00005 0.00005 2.05910 A5 2.09139 0.00001 0.00000 -0.00024 -0.00024 2.09115 A6 2.11842 0.00000 0.00000 0.00010 0.00010 2.11851 A7 2.11909 0.00000 0.00000 -0.00005 -0.00005 2.11904 A8 2.04448 0.00000 0.00000 0.00004 0.00004 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A11 2.12275 -0.00001 0.00000 -0.00001 -0.00001 2.12273 A12 2.05566 -0.00001 0.00000 0.00002 0.00002 2.05568 A13 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A14 2.05566 -0.00001 0.00000 0.00002 0.00002 2.05568 A15 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A16 2.11909 0.00000 0.00000 -0.00005 -0.00005 2.11904 A17 2.04448 0.00000 0.00000 0.00004 0.00004 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 1.59380 0.00002 0.00000 0.00059 0.00059 1.59439 A20 2.16695 0.00002 0.00000 -0.00005 -0.00005 2.16690 A21 2.11532 0.00000 0.00000 -0.00011 -0.00011 2.11521 A22 1.97849 -0.00002 0.00000 -0.00059 -0.00059 1.97791 A23 1.95099 -0.00001 0.00000 -0.00008 -0.00008 1.95092 A24 1.59386 0.00003 0.00000 0.00053 0.00053 1.59439 A25 2.11532 0.00000 0.00000 -0.00011 -0.00011 2.11521 A26 2.16692 0.00002 0.00000 -0.00003 -0.00003 2.16689 A27 1.97835 -0.00002 0.00000 -0.00044 -0.00044 1.97790 A28 1.95099 -0.00001 0.00000 -0.00008 -0.00008 1.95092 A29 1.27852 -0.00004 0.00000 0.00046 0.00046 1.27898 A30 1.98297 0.00000 0.00000 -0.00056 -0.00056 1.98241 A31 1.86852 0.00002 0.00000 0.00087 0.00087 1.86940 A32 1.18611 -0.00002 0.00000 0.00049 0.00049 1.18660 A33 1.98281 0.00000 0.00000 -0.00039 -0.00039 1.98242 A34 1.86851 0.00002 0.00000 0.00088 0.00088 1.86939 A35 1.18614 -0.00002 0.00000 0.00047 0.00047 1.18661 A36 2.24487 0.00000 0.00000 -0.00066 -0.00066 2.24421 A37 2.43151 -0.00001 0.00000 -0.00026 -0.00026 2.43126 A38 2.43166 -0.00001 0.00000 -0.00042 -0.00042 2.43124 A39 1.47278 0.00001 0.00000 0.00087 0.00087 1.47365 A40 1.47279 0.00001 0.00000 0.00086 0.00086 1.47365 A41 0.91200 0.00000 0.00000 0.00042 0.00042 0.91242 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 -2.96306 0.00000 0.00000 0.00060 0.00060 -2.96246 D3 2.96299 0.00000 0.00000 -0.00052 -0.00052 2.96246 D4 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D5 -0.02528 0.00000 0.00000 -0.00007 -0.00007 -0.02534 D6 3.13343 0.00000 0.00000 -0.00003 -0.00003 3.13340 D7 -2.98540 0.00000 0.00000 0.00054 0.00054 -2.98485 D8 0.17331 0.00000 0.00000 0.00059 0.00059 0.17389 D9 -0.79379 0.00000 0.00000 0.00055 0.00055 -0.79324 D10 0.64108 -0.00004 0.00000 0.00176 0.00176 0.64284 D11 -2.86249 0.00000 0.00000 0.00089 0.00089 -2.86160 D12 2.16302 0.00000 0.00000 -0.00004 -0.00004 2.16298 D13 -2.68529 -0.00004 0.00000 0.00117 0.00117 -2.68412 D14 0.09432 0.00000 0.00000 0.00030 0.00030 0.09462 D15 0.02534 0.00000 0.00000 0.00001 0.00001 0.02534 D16 -3.13337 0.00000 0.00000 -0.00004 -0.00004 -3.13340 D17 2.98545 0.00000 0.00000 -0.00060 -0.00060 2.98485 D18 -0.17326 0.00000 0.00000 -0.00064 -0.00064 -0.17390 D19 0.79392 0.00000 0.00000 -0.00068 -0.00068 0.79324 D20 2.86250 0.00000 0.00000 -0.00089 -0.00089 2.86161 D21 -0.64120 0.00004 0.00000 -0.00166 -0.00166 -0.64286 D22 -2.16288 0.00000 0.00000 -0.00010 -0.00010 -2.16298 D23 -0.09431 0.00000 0.00000 -0.00030 -0.00030 -0.09461 D24 2.68518 0.00004 0.00000 -0.00108 -0.00108 2.68410 D25 -0.02597 0.00000 0.00000 -0.00004 -0.00004 -0.02600 D26 3.12072 0.00000 0.00000 -0.00004 -0.00004 3.12068 D27 3.13347 0.00000 0.00000 0.00001 0.00001 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -3.13670 0.00000 0.00000 0.00001 0.00001 -3.13669 D31 3.13668 0.00000 0.00000 0.00002 0.00002 3.13669 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D33 0.02596 0.00000 0.00000 0.00004 0.00004 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12073 0.00000 0.00000 0.00005 0.00005 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.88009 -0.00002 0.00000 -0.00035 -0.00035 0.87974 D38 -1.02157 0.00000 0.00000 -0.00018 -0.00018 -1.02175 D39 2.68101 -0.00001 0.00000 0.00050 0.00050 2.68151 D40 1.34709 -0.00001 0.00000 -0.00028 -0.00028 1.34681 D41 3.06270 -0.00001 0.00000 -0.00035 -0.00035 3.06234 D42 1.16103 0.00001 0.00000 -0.00018 -0.00018 1.16085 D43 -1.41957 0.00000 0.00000 0.00050 0.00050 -1.41907 D44 -2.75349 0.00000 0.00000 -0.00028 -0.00028 -2.75378 D45 -0.88010 0.00002 0.00000 0.00036 0.00036 -0.87974 D46 1.02176 0.00000 0.00000 -0.00003 -0.00003 1.02173 D47 -2.68104 0.00001 0.00000 -0.00048 -0.00048 -2.68151 D48 -1.34709 0.00001 0.00000 0.00028 0.00028 -1.34681 D49 -3.06269 0.00001 0.00000 0.00035 0.00035 -3.06234 D50 -1.16083 -0.00001 0.00000 -0.00004 -0.00004 -1.16087 D51 1.41956 0.00001 0.00000 -0.00049 -0.00049 1.41907 D52 2.75351 0.00000 0.00000 0.00026 0.00026 2.75378 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002241 0.001800 NO RMS Displacement 0.000490 0.001200 YES Predicted change in Energy= 3.619330D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900839 0.452957 -0.006791 2 6 0 -0.898769 1.912779 0.001021 3 6 0 -2.041933 2.601204 -0.584628 4 6 0 -3.092841 1.915834 -1.096142 5 6 0 -3.094895 0.467873 -1.103891 6 6 0 -2.045945 -0.225913 -0.599758 7 6 0 0.238543 -0.233796 0.337939 8 6 0 0.242558 2.592564 0.353061 9 1 0 -2.022646 3.690908 -0.578593 10 1 0 -3.957818 2.427159 -1.517385 11 1 0 -3.961314 -0.036458 -1.530570 12 1 0 -2.029752 -1.315669 -0.605387 13 16 0 1.569529 1.184779 -1.012490 14 8 0 1.183971 1.192647 -2.383208 15 8 0 2.883132 1.179953 -0.458335 16 1 0 0.361033 3.645985 0.126493 17 1 0 0.932554 2.266511 1.125559 18 1 0 0.929460 0.082012 1.113860 19 1 0 0.354033 -1.285062 0.100103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500191 1.457305 0.000000 4 C 2.851590 2.453106 1.354912 0.000000 5 C 2.453107 2.851589 2.435050 1.447984 0.000000 6 C 1.457306 2.500190 2.827160 2.435050 1.354912 7 C 1.374285 2.452503 3.753521 4.216113 3.699057 8 C 2.452502 1.374287 2.469460 3.699059 4.216114 9 H 3.474152 2.181925 1.089891 2.136366 3.437094 10 H 3.940112 3.453683 2.137976 1.089534 2.180462 11 H 3.453684 3.940111 3.396482 2.180462 1.089534 12 H 2.181925 3.474152 3.916947 3.437094 2.136366 13 S 2.765812 2.765806 3.902818 4.720078 4.720081 14 O 3.246680 3.246681 3.952895 4.524451 4.524450 15 O 3.879543 3.879537 5.127589 6.054797 6.054801 16 H 3.435916 2.146357 2.715052 4.051852 4.853626 17 H 2.816474 2.177947 3.447365 4.611153 4.942256 18 H 2.177948 2.816476 4.249749 4.942259 4.611155 19 H 2.146355 3.435915 4.616554 4.853625 4.051850 6 7 8 9 10 6 C 0.000000 7 C 2.469458 0.000000 8 C 3.753521 2.826403 0.000000 9 H 3.916947 4.621288 2.684304 0.000000 10 H 3.396482 5.303994 4.600987 2.494650 0.000000 11 H 2.137976 4.600985 5.303994 4.307893 2.463655 12 H 1.089891 2.684301 4.621287 5.006654 4.307894 13 S 3.902826 2.368023 2.368003 4.401440 5.687706 14 O 3.952893 3.214531 3.214528 4.447509 5.358327 15 O 5.127597 3.102674 3.102654 5.512351 7.033897 16 H 4.616555 3.887469 1.084005 2.486180 4.779157 17 H 4.249747 2.711739 1.085891 3.696789 5.561177 18 H 3.447368 1.085890 2.711738 4.960188 6.025666 19 H 2.715050 1.084004 3.887466 5.556033 5.915143 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 S 5.687710 4.401454 0.000000 14 O 5.358325 4.447507 1.423933 0.000000 15 O 7.033902 5.512365 1.425715 2.567575 0.000000 16 H 5.915144 5.556034 2.969054 3.604815 3.575517 17 H 6.025664 4.960185 2.479342 3.678021 2.737532 18 H 5.561180 3.696790 2.479344 3.678012 2.737536 19 H 4.779155 2.486178 2.969075 3.604812 3.575540 16 17 18 19 16 H 0.000000 17 H 1.796585 0.000000 18 H 3.741645 2.184532 0.000000 19 H 4.931123 3.741646 1.796583 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 -0.656048 0.729924 -0.645264 2 6 0 -0.656044 -0.729920 -0.645266 3 6 0 -1.801638 -1.413582 -0.058786 4 6 0 -2.852829 -0.723998 0.446444 5 6 0 -2.852833 0.723986 0.446447 6 6 0 -1.801647 1.413578 -0.058782 7 6 0 0.485165 1.413209 -0.990829 8 6 0 0.485178 -1.413194 -0.990830 9 1 0 -1.783894 -2.503329 -0.058947 10 1 0 -3.719576 -1.231837 0.868265 11 1 0 -3.719584 1.231818 0.868269 12 1 0 -1.783910 2.503325 -0.058939 13 16 0 1.810774 -0.000004 0.370467 14 8 0 1.421812 0.000007 1.740245 15 8 0 3.125750 -0.000003 -0.180441 16 1 0 0.601585 -2.465555 -0.758340 17 1 0 1.177550 -1.092256 -1.763344 18 1 0 1.177550 1.092276 -1.763333 19 1 0 0.601569 2.465568 -0.758331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052905 0.7011229 0.6546388 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 337.7120043288 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_Tsbarny_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000119 0.000047 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173754338E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003193 -0.000003151 0.000001572 2 6 0.000004573 0.000003529 0.000001967 3 6 -0.000001508 0.000000293 -0.000001405 4 6 0.000000759 0.000001670 0.000000256 5 6 0.000000654 -0.000001671 0.000000224 6 6 -0.000001406 -0.000000240 -0.000001241 7 6 -0.000004885 -0.000000102 0.000002255 8 6 -0.000006587 0.000000171 0.000002823 9 1 -0.000000039 0.000000028 0.000000086 10 1 -0.000000061 0.000000027 0.000000031 11 1 -0.000000041 -0.000000022 0.000000023 12 1 -0.000000038 -0.000000041 0.000000056 13 16 0.000003312 -0.000000595 -0.000003289 14 8 0.000000016 0.000000269 -0.000000818 15 8 0.000000605 0.000000097 0.000000147 16 1 0.000000391 -0.000000415 -0.000000536 17 1 0.000000519 0.000000016 -0.000001107 18 1 0.000000343 0.000000065 -0.000000712 19 1 0.000000202 0.000000070 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006587 RMS 0.000001782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003923 RMS 0.000000735 Search for a saddle point. Step number 4 out of a maximum of 114 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 --- -0.03937 0.00533 0.00603 0.00702 0.00833 Eigenvalues --- 0.00861 0.01060 0.01424 0.01509 0.01614 Eigenvalues --- 0.01746 0.01969 0.02129 0.02227 0.02307 Eigenvalues --- 0.02552 0.02864 0.03022 0.03218 0.03518 Eigenvalues --- 0.03619 0.04360 0.06534 0.07899 0.10281 Eigenvalues --- 0.10354 0.10916 0.11042 0.11053 0.11480 Eigenvalues --- 0.14756 0.14859 0.15949 0.22817 0.23451 Eigenvalues --- 0.25904 0.26183 0.26971 0.27097 0.27505 Eigenvalues --- 0.27977 0.30278 0.36466 0.38681 0.42373 Eigenvalues --- 0.49892 0.52492 0.57098 0.61056 0.64312 Eigenvalues --- 0.70725 Eigenvectors required to have negative eigenvalues: R16 R13 D21 D10 D24 1 0.52802 0.52588 0.29599 -0.29469 0.24227 D13 R21 R22 A29 R5 1 -0.24129 0.11688 0.11544 -0.10912 -0.09124 RFO step: Lambda0=6.965801339D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 4.47492 0.00000 0.00000 -0.00007 -0.00007 4.47484 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 4.47488 0.00000 0.00000 -0.00004 -0.00004 4.47483 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R21 4.68528 0.00000 0.00000 -0.00001 -0.00001 4.68527 R22 4.68528 0.00000 0.00000 -0.00001 -0.00001 4.68527 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 1.59439 0.00000 0.00000 0.00002 0.00002 1.59440 A20 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.97791 0.00000 0.00000 -0.00002 -0.00002 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 1.59439 0.00000 0.00000 0.00001 0.00001 1.59440 A25 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A26 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97790 0.00000 0.00000 -0.00002 -0.00002 1.97788 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27898 0.00000 0.00000 0.00001 0.00001 1.27900 A30 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A31 1.86940 0.00000 0.00000 0.00001 0.00001 1.86940 A32 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A33 1.98242 0.00000 0.00000 -0.00001 -0.00001 1.98241 A34 1.86939 0.00000 0.00000 0.00001 0.00001 1.86940 A35 1.18661 0.00000 0.00000 0.00001 0.00001 1.18662 A36 2.24421 0.00000 0.00000 -0.00002 -0.00002 2.24419 A37 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A38 2.43124 0.00000 0.00000 0.00002 0.00002 2.43126 A39 1.47365 0.00000 0.00000 0.00001 0.00001 1.47366 A40 1.47365 0.00000 0.00000 0.00001 0.00001 1.47366 A41 0.91242 0.00000 0.00000 0.00001 0.00001 0.91243 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96246 0.00000 0.00000 0.00002 0.00002 -2.96244 D3 2.96246 0.00000 0.00000 -0.00002 -0.00002 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98485 0.00000 0.00000 0.00002 0.00002 -2.98483 D8 0.17389 0.00000 0.00000 0.00003 0.00003 0.17392 D9 -0.79324 0.00000 0.00000 0.00001 0.00001 -0.79322 D10 0.64284 0.00000 0.00000 0.00006 0.00006 0.64290 D11 -2.86160 0.00000 0.00000 0.00003 0.00003 -2.86157 D12 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D13 -2.68412 0.00000 0.00000 0.00004 0.00004 -2.68408 D14 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98485 0.00000 0.00000 -0.00002 -0.00002 2.98483 D18 -0.17390 0.00000 0.00000 -0.00002 -0.00002 -0.17392 D19 0.79324 0.00000 0.00000 -0.00002 -0.00002 0.79322 D20 2.86161 0.00000 0.00000 -0.00004 -0.00004 2.86157 D21 -0.64286 0.00000 0.00000 -0.00004 -0.00004 -0.64290 D22 -2.16298 0.00000 0.00000 0.00000 0.00000 -2.16298 D23 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D24 2.68410 0.00000 0.00000 -0.00002 -0.00002 2.68408 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 -1.02175 0.00000 0.00000 0.00000 0.00000 -1.02175 D39 2.68151 0.00000 0.00000 0.00000 0.00000 2.68151 D40 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D41 3.06234 0.00000 0.00000 -0.00001 -0.00001 3.06233 D42 1.16085 0.00000 0.00000 -0.00001 -0.00001 1.16085 D43 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D44 -2.75378 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 1.02173 0.00000 0.00000 0.00003 0.00003 1.02176 D47 -2.68151 0.00000 0.00000 0.00000 0.00000 -2.68151 D48 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D49 -3.06234 0.00000 0.00000 0.00001 0.00001 -3.06233 D50 -1.16087 0.00000 0.00000 0.00004 0.00004 -1.16084 D51 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D52 2.75378 0.00000 0.00000 0.00001 0.00001 2.75379 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy= 2.140410D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 2.368 -DE/DX = 0.0 ! ! R14 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,13) 2.368 -DE/DX = 0.0 ! ! R17 R(8,16) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0859 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4239 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4257 -DE/DX = 0.0 ! ! R21 R(13,17) 2.4793 -DE/DX = 0.0 ! ! R22 R(13,18) 2.4793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8143 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3818 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9775 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8141 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3819 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 91.3516 -DE/DX = 0.0 ! ! A20 A(1,7,18) 124.1541 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1927 -DE/DX = 0.0 ! ! A22 A(13,7,19) 113.3257 -DE/DX = 0.0 ! ! A23 A(18,7,19) 111.7793 -DE/DX = 0.0 ! ! A24 A(2,8,13) 91.3521 -DE/DX = 0.0 ! ! A25 A(2,8,16) 121.1926 -DE/DX = 0.0 ! ! A26 A(2,8,17) 124.1538 -DE/DX = 0.0 ! ! A27 A(13,8,16) 113.3256 -DE/DX = 0.0 ! ! A28 A(16,8,17) 111.7793 -DE/DX = 0.0 ! ! A29 A(7,13,8) 73.2804 -DE/DX = 0.0 ! ! A30 A(7,13,14) 113.5834 -DE/DX = 0.0 ! ! A31 A(7,13,15) 107.1085 -DE/DX = 0.0 ! ! A32 A(7,13,17) 67.9873 -DE/DX = 0.0 ! ! A33 A(8,13,14) 113.5843 -DE/DX = 0.0 ! ! A34 A(8,13,15) 107.1084 -DE/DX = 0.0 ! ! A35 A(8,13,18) 67.9876 -DE/DX = 0.0 ! ! A36 A(14,13,15) 128.5836 -DE/DX = 0.0 ! ! A37 A(14,13,17) 139.3007 -DE/DX = 0.0 ! ! A38 A(14,13,18) 139.2997 -DE/DX = 0.0 ! ! A39 A(15,13,17) 84.4339 -DE/DX = 0.0 ! ! A40 A(15,13,18) 84.434 -DE/DX = 0.0 ! ! A41 A(17,13,18) 52.2775 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7365 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7367 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5308 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0195 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9634 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -45.4491 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) 36.8322 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9576 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 123.9299 -DE/DX = 0.0 ! ! D13 D(6,1,7,18) -153.7888 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4214 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5308 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0193 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9635 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) 45.4494 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 163.958 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -36.8333 -DE/DX = 0.0 ! ! D22 D(3,2,8,13) -123.9295 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -5.4208 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 153.7879 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,13,8) 50.4054 -DE/DX = 0.0 ! ! D38 D(1,7,13,14) -58.5419 -DE/DX = 0.0 ! ! D39 D(1,7,13,15) 153.6394 -DE/DX = 0.0 ! ! D40 D(1,7,13,17) 77.1664 -DE/DX = 0.0 ! ! D41 D(19,7,13,8) 175.4593 -DE/DX = 0.0 ! ! D42 D(19,7,13,14) 66.512 -DE/DX = 0.0 ! ! D43 D(19,7,13,15) -81.3067 -DE/DX = 0.0 ! ! D44 D(19,7,13,17) -157.7798 -DE/DX = 0.0 ! ! D45 D(2,8,13,7) -50.4054 -DE/DX = 0.0 ! ! D46 D(2,8,13,14) 58.5408 -DE/DX = 0.0 ! ! D47 D(2,8,13,15) -153.6395 -DE/DX = 0.0 ! ! D48 D(2,8,13,18) -77.1663 -DE/DX = 0.0 ! ! D49 D(16,8,13,7) -175.4594 -DE/DX = 0.0 ! ! D50 D(16,8,13,14) -66.5132 -DE/DX = 0.0 ! ! D51 D(16,8,13,15) 81.3065 -DE/DX = 0.0 ! ! D52 D(16,8,13,18) 157.7797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900839 0.452957 -0.006791 2 6 0 -0.898769 1.912779 0.001021 3 6 0 -2.041933 2.601204 -0.584628 4 6 0 -3.092841 1.915834 -1.096142 5 6 0 -3.094895 0.467873 -1.103891 6 6 0 -2.045945 -0.225913 -0.599758 7 6 0 0.238543 -0.233796 0.337939 8 6 0 0.242558 2.592564 0.353061 9 1 0 -2.022646 3.690908 -0.578593 10 1 0 -3.957818 2.427159 -1.517385 11 1 0 -3.961314 -0.036458 -1.530570 12 1 0 -2.029752 -1.315669 -0.605387 13 16 0 1.569529 1.184779 -1.012490 14 8 0 1.183971 1.192647 -2.383208 15 8 0 2.883132 1.179953 -0.458335 16 1 0 0.361033 3.645985 0.126493 17 1 0 0.932554 2.266511 1.125559 18 1 0 0.929460 0.082012 1.113860 19 1 0 0.354033 -1.285062 0.100103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500191 1.457305 0.000000 4 C 2.851590 2.453106 1.354912 0.000000 5 C 2.453107 2.851589 2.435050 1.447984 0.000000 6 C 1.457306 2.500190 2.827160 2.435050 1.354912 7 C 1.374285 2.452503 3.753521 4.216113 3.699057 8 C 2.452502 1.374287 2.469460 3.699059 4.216114 9 H 3.474152 2.181925 1.089891 2.136366 3.437094 10 H 3.940112 3.453683 2.137976 1.089534 2.180462 11 H 3.453684 3.940111 3.396482 2.180462 1.089534 12 H 2.181925 3.474152 3.916947 3.437094 2.136366 13 S 2.765812 2.765806 3.902818 4.720078 4.720081 14 O 3.246680 3.246681 3.952895 4.524451 4.524450 15 O 3.879543 3.879537 5.127589 6.054797 6.054801 16 H 3.435916 2.146357 2.715052 4.051852 4.853626 17 H 2.816474 2.177947 3.447365 4.611153 4.942256 18 H 2.177948 2.816476 4.249749 4.942259 4.611155 19 H 2.146355 3.435915 4.616554 4.853625 4.051850 6 7 8 9 10 6 C 0.000000 7 C 2.469458 0.000000 8 C 3.753521 2.826403 0.000000 9 H 3.916947 4.621288 2.684304 0.000000 10 H 3.396482 5.303994 4.600987 2.494650 0.000000 11 H 2.137976 4.600985 5.303994 4.307893 2.463655 12 H 1.089891 2.684301 4.621287 5.006654 4.307894 13 S 3.902826 2.368023 2.368003 4.401440 5.687706 14 O 3.952893 3.214531 3.214528 4.447509 5.358327 15 O 5.127597 3.102674 3.102654 5.512351 7.033897 16 H 4.616555 3.887469 1.084005 2.486180 4.779157 17 H 4.249747 2.711739 1.085891 3.696789 5.561177 18 H 3.447368 1.085890 2.711738 4.960188 6.025666 19 H 2.715050 1.084004 3.887466 5.556033 5.915143 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 S 5.687710 4.401454 0.000000 14 O 5.358325 4.447507 1.423933 0.000000 15 O 7.033902 5.512365 1.425715 2.567575 0.000000 16 H 5.915144 5.556034 2.969054 3.604815 3.575517 17 H 6.025664 4.960185 2.479342 3.678021 2.737532 18 H 5.561180 3.696790 2.479344 3.678012 2.737536 19 H 4.779155 2.486178 2.969075 3.604812 3.575540 16 17 18 19 16 H 0.000000 17 H 1.796585 0.000000 18 H 3.741645 2.184532 0.000000 19 H 4.931123 3.741646 1.796583 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 -0.656048 0.729924 -0.645264 2 6 0 -0.656044 -0.729920 -0.645266 3 6 0 -1.801638 -1.413582 -0.058786 4 6 0 -2.852829 -0.723998 0.446444 5 6 0 -2.852833 0.723986 0.446447 6 6 0 -1.801647 1.413578 -0.058782 7 6 0 0.485165 1.413209 -0.990829 8 6 0 0.485178 -1.413194 -0.990830 9 1 0 -1.783894 -2.503329 -0.058947 10 1 0 -3.719576 -1.231837 0.868265 11 1 0 -3.719584 1.231818 0.868269 12 1 0 -1.783910 2.503325 -0.058939 13 16 0 1.810774 -0.000004 0.370467 14 8 0 1.421812 0.000007 1.740245 15 8 0 3.125750 -0.000003 -0.180441 16 1 0 0.601585 -2.465555 -0.758340 17 1 0 1.177550 -1.092256 -1.763344 18 1 0 1.177550 1.092276 -1.763333 19 1 0 0.601569 2.465568 -0.758331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052905 0.7011229 0.6546388 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 2 1PX 0.02543 -0.02945 0.00347 -0.18556 0.00027 3 1PY -0.01004 -0.06035 0.00581 0.02707 -0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25025 0.30073 6 1PX 0.02543 -0.02945 0.00347 -0.18556 -0.00027 7 1PY 0.01004 0.06035 -0.00581 -0.02707 -0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17465 0.38235 10 1PX 0.00965 0.01727 0.00023 -0.15219 0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17280 14 1PX 0.00569 0.09897 -0.01417 0.03797 0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00848 0.29617 -0.04784 0.38777 -0.17280 18 1PX 0.00569 0.09897 -0.01417 0.03797 -0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 -0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38235 22 1PX 0.00965 0.01727 0.00023 -0.15219 -0.03734 23 1PY -0.00713 -0.11650 0.01664 -0.06355 0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 25 7 C 1S 0.06749 0.19936 -0.05041 -0.31640 -0.30271 26 1PX 0.00850 -0.08853 -0.00021 0.05477 0.09978 27 1PY -0.02723 -0.06519 0.01343 0.07968 -0.00184 28 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 29 8 C 1S 0.06749 0.19936 -0.05041 -0.31640 0.30271 30 1PX 0.00850 -0.08853 -0.00021 0.05477 -0.09978 31 1PY 0.02723 0.06519 -0.01343 -0.07968 -0.00184 32 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 33 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 34 10 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 35 11 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17474 37 13 S 1S 0.63389 -0.02778 -0.00742 -0.02250 0.00000 38 1PX 0.15142 -0.12078 -0.30235 0.09625 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 -0.04853 40 1PZ 0.14321 0.00140 0.36664 0.07499 0.00000 41 1D 0 0.04153 0.00558 0.07700 0.00422 0.00000 42 1D+1 -0.07306 0.01519 0.00930 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0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834115 Mulliken charges: 1 1 C 0.051208 2 C 0.051205 3 C -0.172170 4 C -0.125512 5 C -0.125513 6 C -0.172169 7 C -0.412633 8 C -0.412631 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 S 1.340394 14 O -0.643907 15 O -0.672873 16 H 0.165884 17 H 0.175703 18 H 0.175703 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051208 2 C 0.051205 3 C -0.016684 4 C 0.024715 5 C 0.024714 6 C -0.016683 7 C -0.071045 8 C -0.071044 13 S 1.340394 14 O -0.643907 15 O -0.672873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377120043288D+02 E-N=-6.035229141949D+02 KE=-3.434125784465D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911280 2 O -1.109519 -1.101018 3 O -1.091789 -0.871273 4 O -1.031674 -1.024894 5 O -0.997329 -1.002862 6 O -0.910144 -0.910249 7 O -0.858972 -0.859476 8 O -0.782179 -0.777059 9 O -0.736733 -0.735604 10 O -0.731251 -0.607864 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606867 14 O -0.554956 -0.472073 15 O -0.552545 -0.403009 16 O -0.541595 -0.426805 17 O -0.537174 -0.519992 18 O -0.532717 -0.426759 19 O -0.521924 -0.533828 20 O -0.512253 -0.481293 21 O -0.481915 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435140 -0.269253 25 O -0.431657 -0.268672 26 O -0.415215 -0.381819 27 O -0.398902 -0.404880 28 O -0.329451 -0.289344 29 O -0.329427 -0.354922 30 V -0.054840 -0.293511 31 V -0.015584 -0.176832 32 V 0.016251 -0.263523 33 V 0.027783 -0.230585 34 V 0.046742 -0.097465 35 V 0.082053 -0.238586 36 V 0.102043 -0.037333 37 V 0.130768 -0.214235 38 V 0.134065 -0.206933 39 V 0.148558 -0.229273 40 V 0.159656 -0.195998 41 V 0.169937 -0.217926 42 V 0.175799 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204242 -0.244156 48 V 0.208171 -0.268416 49 V 0.213879 -0.230415 50 V 0.215101 -0.230319 51 V 0.215318 -0.232411 52 V 0.220597 -0.224935 53 V 0.289537 -0.077376 54 V 0.292944 -0.123734 55 V 0.301229 -0.085607 56 V 0.302116 -0.106763 57 V 0.337424 -0.036236 Total kinetic energy from orbitals=-3.434125784465D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H8O2S1|MMN115|17-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||exercise3_cheletropic_exo_TS_Tsbarny_pm6 _trial1||0,1|C,-0.9008394646,0.4529570386,-0.0067909271|C,-0.898768512 2,1.9127787812,0.0010207284|C,-2.0419329448,2.6012038102,-0.5846279615 |C,-3.0928408824,1.9158341144,-1.0961421292|C,-3.0948954899,0.46787258 02,-1.1038913146|C,-2.0459451692,-0.2259127113,-0.5997578404|C,0.23854 2916,-0.2337955292,0.3379385025|C,0.2425577023,2.5925638713,0.35306059 96|H,-2.0226460881,3.6909078638,-0.578593429|H,-3.9578177801,2.4271593 466,-1.5173850786|H,-3.9613137034,-0.0364577578,-1.5305700202|H,-2.029 7515144,-1.3156692764,-0.6053866851|S,1.5695292999,1.1847786983,-1.012 4897623|O,1.1839714166,1.1926474144,-2.3832075135|O,2.8831316225,1.179 9525662,-0.4583349328|H,0.3610327959,3.6459853164,0.1264929098|H,0.932 5536193,2.2665110851,1.1255587868|H,0.9294603515,0.0820121929,1.113860 4004|H,0.3540334352,-1.2850618046,0.1001026668||Version=EM64W-G09RevD. 01|State=1-A|HF=0.0040017|RMSD=7.633e-009|RMSF=1.782e-006|Dipole=-1.26 96402,-0.0022806,0.7651937|PG=C01 [X(C8H8O2S1)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 09:50:37 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_Tsbarny_pm6_trial1.chk" ----------------------------------------------- exercise3_cheletropic_exo_TS_Tsbarny_pm6_trial1 ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9008394646,0.4529570386,-0.0067909271 C,0,-0.8987685122,1.9127787812,0.0010207284 C,0,-2.0419329448,2.6012038102,-0.5846279615 C,0,-3.0928408824,1.9158341144,-1.0961421292 C,0,-3.0948954899,0.4678725802,-1.1038913146 C,0,-2.0459451692,-0.2259127113,-0.5997578404 C,0,0.238542916,-0.2337955292,0.3379385025 C,0,0.2425577023,2.5925638713,0.3530605996 H,0,-2.0226460881,3.6909078638,-0.578593429 H,0,-3.9578177801,2.4271593466,-1.5173850786 H,0,-3.9613137034,-0.0364577578,-1.5305700202 H,0,-2.0297515144,-1.3156692764,-0.6053866851 S,0,1.5695292999,1.1847786983,-1.0124897623 O,0,1.1839714166,1.1926474144,-2.3832075135 O,0,2.8831316225,1.1799525662,-0.4583349328 H,0,0.3610327959,3.6459853164,0.1264929098 H,0,0.9325536193,2.2665110851,1.1255587868 H,0,0.9294603515,0.0820121929,1.1138604004 H,0,0.3540334352,-1.2850618046,0.1001026668 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.368 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,13) 2.368 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.084 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(13,17) 2.4793 calculate D2E/DX2 analytically ! ! R22 R(13,18) 2.4793 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9774 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8143 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3818 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9775 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8141 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3819 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4122 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1427 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4122 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1427 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 91.3516 calculate D2E/DX2 analytically ! ! A20 A(1,7,18) 124.1541 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1927 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 113.3257 calculate D2E/DX2 analytically ! ! A23 A(18,7,19) 111.7793 calculate D2E/DX2 analytically ! ! A24 A(2,8,13) 91.3521 calculate D2E/DX2 analytically ! ! A25 A(2,8,16) 121.1926 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 124.1538 calculate D2E/DX2 analytically ! ! A27 A(13,8,16) 113.3256 calculate D2E/DX2 analytically ! ! A28 A(16,8,17) 111.7793 calculate D2E/DX2 analytically ! ! A29 A(7,13,8) 73.2804 calculate D2E/DX2 analytically ! ! A30 A(7,13,14) 113.5834 calculate D2E/DX2 analytically ! ! A31 A(7,13,15) 107.1085 calculate D2E/DX2 analytically ! ! A32 A(7,13,17) 67.9873 calculate D2E/DX2 analytically ! ! A33 A(8,13,14) 113.5843 calculate D2E/DX2 analytically ! ! A34 A(8,13,15) 107.1084 calculate D2E/DX2 analytically ! ! A35 A(8,13,18) 67.9876 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 128.5836 calculate D2E/DX2 analytically ! ! A37 A(14,13,17) 139.3007 calculate D2E/DX2 analytically ! ! A38 A(14,13,18) 139.2997 calculate D2E/DX2 analytically ! ! A39 A(15,13,17) 84.4339 calculate D2E/DX2 analytically ! ! A40 A(15,13,18) 84.434 calculate D2E/DX2 analytically ! ! A41 A(17,13,18) 52.2775 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7365 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7367 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4521 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5308 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0195 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9634 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -45.4491 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) 36.8322 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9576 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 123.9299 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,18) -153.7888 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4214 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4521 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5308 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0193 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9635 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,13) 45.4494 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 163.958 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -36.8333 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,13) -123.9295 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -5.4208 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) 153.7879 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5353 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1731 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7193 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7194 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5353 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,7,13,8) 50.4054 calculate D2E/DX2 analytically ! ! D38 D(1,7,13,14) -58.5419 calculate D2E/DX2 analytically ! ! D39 D(1,7,13,15) 153.6394 calculate D2E/DX2 analytically ! ! D40 D(1,7,13,17) 77.1664 calculate D2E/DX2 analytically ! ! D41 D(19,7,13,8) 175.4593 calculate D2E/DX2 analytically ! ! D42 D(19,7,13,14) 66.512 calculate D2E/DX2 analytically ! ! D43 D(19,7,13,15) -81.3067 calculate D2E/DX2 analytically ! ! D44 D(19,7,13,17) -157.7798 calculate D2E/DX2 analytically ! ! D45 D(2,8,13,7) -50.4054 calculate D2E/DX2 analytically ! ! D46 D(2,8,13,14) 58.5408 calculate D2E/DX2 analytically ! ! D47 D(2,8,13,15) -153.6395 calculate D2E/DX2 analytically ! ! D48 D(2,8,13,18) -77.1663 calculate D2E/DX2 analytically ! ! D49 D(16,8,13,7) -175.4594 calculate D2E/DX2 analytically ! ! D50 D(16,8,13,14) -66.5132 calculate D2E/DX2 analytically ! ! D51 D(16,8,13,15) 81.3065 calculate D2E/DX2 analytically ! ! D52 D(16,8,13,18) 157.7797 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 -0.900839 0.452957 -0.006791 2 6 0 -0.898769 1.912779 0.001021 3 6 0 -2.041933 2.601204 -0.584628 4 6 0 -3.092841 1.915834 -1.096142 5 6 0 -3.094895 0.467873 -1.103891 6 6 0 -2.045945 -0.225913 -0.599758 7 6 0 0.238543 -0.233796 0.337939 8 6 0 0.242558 2.592564 0.353061 9 1 0 -2.022646 3.690908 -0.578593 10 1 0 -3.957818 2.427159 -1.517385 11 1 0 -3.961314 -0.036458 -1.530570 12 1 0 -2.029752 -1.315669 -0.605387 13 16 0 1.569529 1.184779 -1.012490 14 8 0 1.183971 1.192647 -2.383208 15 8 0 2.883132 1.179953 -0.458335 16 1 0 0.361033 3.645985 0.126493 17 1 0 0.932554 2.266511 1.125559 18 1 0 0.929460 0.082012 1.113860 19 1 0 0.354033 -1.285062 0.100103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500191 1.457305 0.000000 4 C 2.851590 2.453106 1.354912 0.000000 5 C 2.453107 2.851589 2.435050 1.447984 0.000000 6 C 1.457306 2.500190 2.827160 2.435050 1.354912 7 C 1.374285 2.452503 3.753521 4.216113 3.699057 8 C 2.452502 1.374287 2.469460 3.699059 4.216114 9 H 3.474152 2.181925 1.089891 2.136366 3.437094 10 H 3.940112 3.453683 2.137976 1.089534 2.180462 11 H 3.453684 3.940111 3.396482 2.180462 1.089534 12 H 2.181925 3.474152 3.916947 3.437094 2.136366 13 S 2.765812 2.765806 3.902818 4.720078 4.720081 14 O 3.246680 3.246681 3.952895 4.524451 4.524450 15 O 3.879543 3.879537 5.127589 6.054797 6.054801 16 H 3.435916 2.146357 2.715052 4.051852 4.853626 17 H 2.816474 2.177947 3.447365 4.611153 4.942256 18 H 2.177948 2.816476 4.249749 4.942259 4.611155 19 H 2.146355 3.435915 4.616554 4.853625 4.051850 6 7 8 9 10 6 C 0.000000 7 C 2.469458 0.000000 8 C 3.753521 2.826403 0.000000 9 H 3.916947 4.621288 2.684304 0.000000 10 H 3.396482 5.303994 4.600987 2.494650 0.000000 11 H 2.137976 4.600985 5.303994 4.307893 2.463655 12 H 1.089891 2.684301 4.621287 5.006654 4.307894 13 S 3.902826 2.368023 2.368003 4.401440 5.687706 14 O 3.952893 3.214531 3.214528 4.447509 5.358327 15 O 5.127597 3.102674 3.102654 5.512351 7.033897 16 H 4.616555 3.887469 1.084005 2.486180 4.779157 17 H 4.249747 2.711739 1.085891 3.696789 5.561177 18 H 3.447368 1.085890 2.711738 4.960188 6.025666 19 H 2.715050 1.084004 3.887466 5.556033 5.915143 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 S 5.687710 4.401454 0.000000 14 O 5.358325 4.447507 1.423933 0.000000 15 O 7.033902 5.512365 1.425715 2.567575 0.000000 16 H 5.915144 5.556034 2.969054 3.604815 3.575517 17 H 6.025664 4.960185 2.479342 3.678021 2.737532 18 H 5.561180 3.696790 2.479344 3.678012 2.737536 19 H 4.779155 2.486178 2.969075 3.604812 3.575540 16 17 18 19 16 H 0.000000 17 H 1.796585 0.000000 18 H 3.741645 2.184532 0.000000 19 H 4.931123 3.741646 1.796583 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 -0.656048 0.729924 -0.645264 2 6 0 -0.656044 -0.729920 -0.645266 3 6 0 -1.801638 -1.413582 -0.058786 4 6 0 -2.852829 -0.723998 0.446444 5 6 0 -2.852833 0.723986 0.446447 6 6 0 -1.801647 1.413578 -0.058782 7 6 0 0.485165 1.413209 -0.990829 8 6 0 0.485178 -1.413194 -0.990830 9 1 0 -1.783894 -2.503329 -0.058947 10 1 0 -3.719576 -1.231837 0.868265 11 1 0 -3.719584 1.231818 0.868269 12 1 0 -1.783910 2.503325 -0.058939 13 16 0 1.810774 -0.000004 0.370467 14 8 0 1.421812 0.000007 1.740245 15 8 0 3.125750 -0.000003 -0.180441 16 1 0 0.601585 -2.465555 -0.758340 17 1 0 1.177550 -1.092256 -1.763344 18 1 0 1.177550 1.092276 -1.763333 19 1 0 0.601569 2.465568 -0.758331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052905 0.7011229 0.6546388 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239750613282 1.379357336490 -1.219372564107 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239743630738 -1.379348231596 -1.219375432106 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 -3.404602828156 -2.671283057194 -0.111090101902 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 -5.391065551655 -1.368158224829 0.843656921103 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.391073389855 1.368134465507 0.843661643951 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.404619346974 2.671274799671 -0.111081363149 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 C7 Shell 7 SP 6 bf 25 - 28 0.916829550991 2.670577528113 -1.872395240999 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.916852919585 -2.670549527648 -1.872396911997 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.371071234535 -4.730606370315 -0.111393351313 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.028980864183 -2.327834633709 1.640782448579 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 H11 Shell 11 S 6 bf 35 - 35 -7.028994457464 2.327798349915 1.640790826412 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 H12 Shell 12 S 6 bf 36 - 36 -3.371100724465 4.730598296023 -0.111378710774 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 S13 Shell 13 SPD 6 bf 37 - 45 3.421867334802 -0.000007130305 0.700080456566 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 O14 Shell 14 SP 6 bf 46 - 49 2.686835291243 0.000013073617 3.288586142923 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 O15 Shell 15 SP 6 bf 50 - 53 5.906812304584 -0.000004912941 -0.340984419827 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 54 - 54 1.136831773888 -4.659223520658 -1.433054249131 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 2.225246891408 -2.064064874734 -3.332236667329 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 H18 Shell 18 S 6 bf 56 - 56 2.225247240709 2.064103099944 -3.332215512794 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.136800591692 4.659247921930 -1.433037578246 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7120043288 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\cheletropic\exo\exercise3_cheletropic_exo_TS_Tsbarny_pm6_trial1.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) = 0.400173754150E-02 A.U. after 2 cycles NFock= 1 Conv=0.25D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 2 1PX 0.02543 -0.02945 0.00347 -0.18556 0.00027 3 1PY -0.01004 -0.06035 0.00581 0.02707 -0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25025 0.30073 6 1PX 0.02543 -0.02945 0.00347 -0.18556 -0.00027 7 1PY 0.01004 0.06035 -0.00581 -0.02707 -0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17465 0.38235 10 1PX 0.00965 0.01727 0.00023 -0.15219 0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17280 14 1PX 0.00569 0.09897 -0.01417 0.03797 0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00848 0.29617 -0.04784 0.38777 -0.17280 18 1PX 0.00569 0.09897 -0.01417 0.03797 -0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 -0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38235 22 1PX 0.00965 0.01727 0.00023 -0.15219 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H 1S 0.84451 37 13 S 1S 1.80178 38 1PX 0.81610 39 1PY 0.75529 40 1PZ 0.80753 41 1D 0 0.10734 42 1D+1 0.20229 43 1D-1 0.05505 44 1D+2 0.06771 45 1D-2 0.04651 46 14 O 1S 1.87481 47 1PX 1.66810 48 1PY 1.63617 49 1PZ 1.46482 50 15 O 1S 1.87419 51 1PX 1.51517 52 1PY 1.64441 53 1PZ 1.63911 54 16 H 1S 0.83412 55 17 H 1S 0.82430 56 18 H 1S 0.82430 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.659606 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643907 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672873 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834115 Mulliken charges: 1 1 C 0.051209 2 C 0.051205 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172170 7 C -0.412633 8 C -0.412631 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 S 1.340394 14 O -0.643907 15 O -0.672873 16 H 0.165884 17 H 0.175703 18 H 0.175703 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051205 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 7 C -0.071045 8 C -0.071044 13 S 1.340394 14 O -0.643907 15 O -0.672873 APT charges: 1 1 C -0.081985 2 C -0.082000 3 C -0.166460 4 C -0.161555 5 C -0.161552 6 C -0.166462 7 C -0.264668 8 C -0.264660 9 H 0.179004 10 H 0.190463 11 H 0.190463 12 H 0.179004 13 S 1.671545 14 O -0.792373 15 O -0.955843 16 H 0.220281 17 H 0.123261 18 H 0.123261 19 H 0.220280 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081985 2 C -0.082000 3 C 0.012544 4 C 0.028909 5 C 0.028912 6 C 0.012543 7 C 0.078873 8 C 0.078881 13 S 1.671545 14 O -0.792373 15 O -0.955843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377120043288D+02 E-N=-6.035229142125D+02 KE=-3.434125784575D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911280 2 O -1.109519 -1.101018 3 O -1.091789 -0.871273 4 O -1.031674 -1.024894 5 O -0.997329 -1.002862 6 O -0.910144 -0.910249 7 O -0.858972 -0.859476 8 O -0.782179 -0.777059 9 O -0.736733 -0.735604 10 O -0.731251 -0.607864 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606867 14 O -0.554956 -0.472073 15 O -0.552545 -0.403009 16 O -0.541595 -0.426805 17 O -0.537174 -0.519992 18 O -0.532717 -0.426758 19 O -0.521924 -0.533828 20 O -0.512253 -0.481293 21 O -0.481915 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435140 -0.269253 25 O -0.431657 -0.268672 26 O -0.415215 -0.381819 27 O -0.398902 -0.404880 28 O -0.329451 -0.289344 29 O -0.329427 -0.354923 30 V -0.054840 -0.293511 31 V -0.015584 -0.176832 32 V 0.016251 -0.263523 33 V 0.027783 -0.230585 34 V 0.046742 -0.097465 35 V 0.082053 -0.238586 36 V 0.102043 -0.037333 37 V 0.130768 -0.214235 38 V 0.134065 -0.206933 39 V 0.148558 -0.229273 40 V 0.159656 -0.195998 41 V 0.169937 -0.217926 42 V 0.175799 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204242 -0.244156 48 V 0.208171 -0.268416 49 V 0.213879 -0.230415 50 V 0.215101 -0.230319 51 V 0.215318 -0.232411 52 V 0.220597 -0.224935 53 V 0.289537 -0.077376 54 V 0.292944 -0.123734 55 V 0.301229 -0.085607 56 V 0.302116 -0.106763 57 V 0.337424 -0.036236 Total kinetic energy from orbitals=-3.434125784575D+01 Exact polarizability: 160.783 -0.001 107.372 -19.756 0.000 61.762 Approx polarizability: 131.068 0.000 83.334 -27.280 0.000 56.606 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 --- -486.6439 -1.5174 -1.5005 -0.2476 -0.0181 0.8114 Low frequencies --- 1.4636 73.6331 77.7455 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2121164 77.6627263 29.4633790 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 -- -486.6439 73.6331 77.7455 Red. masses -- 5.9710 7.6309 6.2039 Frc consts -- 0.8331 0.0244 0.0221 IR Inten -- 10.2090 3.4690 1.5957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 0.07 -0.04 0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 0.11 -0.05 0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 9 1 0.02 0.02 -0.02 0.09 0.00 -0.01 -0.20 -0.05 -0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 0.12 -0.04 0.24 12 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 0.20 -0.05 0.39 13 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 14 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 15 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 -0.16 0.00 16 1 0.27 0.20 0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 17 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 18 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.05 19 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 0.10 -0.08 0.10 4 5 6 A A A Frequencies -- 97.9668 149.9287 165.3691 Red. masses -- 6.5298 10.1527 4.0963 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9914 16.4926 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 2 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 3 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 4 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 5 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 7 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 8 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 9 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 10 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 11 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 12 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 14 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 15 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 16 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 17 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 18 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 19 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.6256 241.4384 287.6687 Red. masses -- 5.2895 13.2186 3.8463 Frc consts -- 0.1615 0.4540 0.1875 IR Inten -- 5.2492 83.8259 24.9328 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 0.04 -0.11 0.03 -0.03 -0.01 0.01 2 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 -0.03 0.01 0.01 3 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 0.04 -0.01 0.11 4 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 -0.03 0.00 -0.05 5 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 -0.03 0.00 -0.05 6 6 0.14 0.01 0.18 0.06 -0.04 -0.04 0.04 0.01 0.11 7 6 0.04 0.05 -0.03 0.15 -0.15 0.19 -0.01 -0.13 -0.18 8 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 -0.01 0.13 -0.18 9 1 0.24 0.00 0.37 -0.09 -0.04 0.10 0.12 -0.01 0.26 10 1 -0.09 0.00 -0.32 0.01 0.07 0.15 -0.06 0.00 -0.11 11 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 -0.06 0.00 -0.11 12 1 0.24 0.00 0.37 0.09 -0.04 -0.10 0.12 0.01 0.26 13 16 -0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 -0.02 14 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 0.08 15 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 0.17 16 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 0.11 0.11 -0.33 17 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 -0.15 0.28 -0.25 18 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 -0.15 -0.28 -0.25 19 1 0.02 0.07 -0.11 0.17 -0.17 0.30 0.11 -0.11 -0.33 10 11 12 A A A Frequencies -- 366.2130 410.2175 442.5083 Red. masses -- 3.6330 2.5421 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4894 0.5064 0.9949 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 17 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 18 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 19 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 13 14 15 A A A Frequencies -- 449.2706 486.3380 558.3646 Red. masses -- 2.9831 4.8320 6.7789 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1035 0.3610 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 17 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 18 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 19 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 16 17 18 A A A Frequencies -- 708.2474 729.4277 741.3170 Red. masses -- 3.1354 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0285 3.3455 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 0.01 0.01 0.00 0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 3 6 0.00 -0.02 0.04 0.02 0.01 0.02 0.01 0.00 -0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 0.02 0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 -0.02 0.01 0.00 6 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 7 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 8 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 9 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 10 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 0.02 -0.01 -0.01 11 1 0.06 0.03 0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.01 12 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 13 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 14 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.02 0.06 0.17 0.19 0.10 0.38 0.22 0.13 0.45 17 1 0.16 -0.06 0.12 -0.27 -0.15 -0.32 -0.28 -0.17 -0.34 18 1 -0.16 -0.06 -0.12 -0.27 0.15 -0.32 0.28 -0.17 0.34 19 1 0.02 0.06 -0.17 0.19 -0.10 0.38 -0.22 0.13 -0.45 19 20 21 A A A Frequencies -- 813.0153 820.6280 859.5268 Red. masses -- 1.2593 5.6165 2.7381 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9806 2.3848 6.3432 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 2 6 0.02 0.00 0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 3 6 -0.03 0.00 -0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 4 6 -0.02 0.00 -0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 5 6 -0.02 0.00 -0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 6 6 -0.03 0.00 -0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 7 6 0.00 0.03 -0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 8 6 0.00 -0.03 -0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 9 1 0.12 0.00 0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 10 1 0.24 0.00 0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 11 1 0.24 0.00 0.49 -0.29 0.05 0.14 0.14 0.10 0.00 12 1 0.12 0.00 0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 13 16 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 14 8 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.13 0.02 0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 17 1 -0.20 -0.04 -0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 18 1 -0.20 0.04 -0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 19 1 0.13 -0.02 0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 22 23 24 A A A Frequencies -- 894.3095 944.5319 955.8836 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1304 5.6568 7.1867 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 -0.02 0.01 -0.01 -0.04 0.02 -0.05 2 6 -0.03 0.00 -0.06 -0.02 -0.01 -0.01 0.04 0.02 0.05 3 6 0.03 -0.03 0.10 0.02 0.06 -0.05 -0.04 -0.09 0.00 4 6 0.03 0.01 0.06 0.04 0.02 0.02 -0.02 0.02 -0.03 5 6 -0.03 0.01 -0.06 0.04 -0.02 0.02 0.02 0.02 0.03 6 6 -0.03 -0.03 -0.10 0.02 -0.06 -0.05 0.04 -0.09 0.00 7 6 -0.01 0.03 0.01 -0.05 0.07 0.07 -0.04 0.07 0.07 8 6 0.01 0.03 -0.01 -0.05 -0.07 0.07 0.04 0.07 -0.07 9 1 -0.27 -0.03 -0.48 0.13 0.06 0.15 -0.05 -0.08 0.11 10 1 -0.16 0.03 -0.31 -0.04 -0.04 -0.22 0.03 0.14 0.20 11 1 0.16 0.03 0.31 -0.04 0.04 -0.22 -0.03 0.14 -0.20 12 1 0.27 -0.03 0.48 0.13 -0.06 0.15 0.05 -0.08 -0.11 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 16 1 -0.11 0.02 0.06 0.31 -0.05 -0.20 -0.33 0.06 0.21 17 1 0.14 -0.08 0.08 -0.30 0.39 -0.01 0.30 -0.39 0.01 18 1 -0.14 -0.08 -0.08 -0.30 -0.39 -0.01 -0.30 -0.39 -0.01 19 1 0.11 0.02 -0.06 0.31 0.05 -0.20 0.33 0.06 -0.21 25 26 27 A A A Frequencies -- 956.6661 976.2033 985.6467 Red. masses -- 1.6689 2.9043 1.6946 Frc consts -- 0.8999 1.6307 0.9700 IR Inten -- 21.3368 194.9111 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 -0.02 0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 0.03 0.02 0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 -0.04 0.00 -0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 0.02 -0.01 0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 0.02 0.01 0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 -0.04 0.00 -0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 -0.03 -0.05 -0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 -0.03 0.05 -0.06 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 0.19 0.01 0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 -0.08 -0.01 -0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 -0.08 0.01 -0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 0.19 -0.01 0.30 0.15 0.01 0.33 13 16 -0.01 0.00 -0.01 0.05 0.00 0.04 0.00 0.00 0.00 14 8 -0.03 0.00 0.09 0.07 0.00 -0.20 0.00 0.00 0.00 15 8 0.07 0.00 -0.04 -0.19 0.00 0.09 0.00 0.00 0.00 16 1 -0.18 -0.05 -0.07 0.02 0.15 0.39 0.06 0.00 -0.02 17 1 -0.03 -0.21 -0.16 0.25 -0.06 0.17 -0.02 0.07 0.03 18 1 -0.03 0.21 -0.16 0.25 0.06 0.17 0.02 0.07 -0.03 19 1 -0.18 0.05 -0.07 0.02 -0.15 0.39 -0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1382 1049.1258 1103.5149 Red. masses -- 1.7311 1.1966 1.8017 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3592 2.1925 3.3097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 3 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 10 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 11 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 13 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.25 -0.15 -0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 17 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 18 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 19 1 -0.25 0.15 -0.35 0.29 -0.11 0.31 -0.04 -0.01 0.03 31 32 33 A A A Frequencies -- 1165.0155 1193.3608 1223.1952 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6457 IR Inten -- 11.2418 1.5612 220.8420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 16 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 17 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 18 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 19 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8142 1304.7049 1314.1205 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4120 56.0290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 0.02 0.05 0.00 0.06 -0.01 -0.03 2 6 0.05 0.08 -0.03 -0.02 0.05 0.00 0.06 0.01 -0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 0.02 0.01 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 0.05 0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 -0.02 0.01 0.02 0.00 7 6 0.00 -0.03 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 8 6 0.00 -0.03 0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 -0.02 0.00 -0.18 -0.02 0.09 10 1 -0.05 0.07 0.02 0.10 -0.20 -0.05 -0.05 0.03 0.02 11 1 0.05 0.07 -0.02 -0.10 -0.20 0.05 -0.05 -0.03 0.02 12 1 0.61 -0.04 -0.29 0.00 -0.02 0.00 -0.18 0.02 0.09 13 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.07 -0.01 0.00 0.43 -0.01 -0.28 -0.38 0.01 0.26 17 1 -0.05 0.12 0.00 0.15 -0.39 -0.02 -0.19 0.45 0.00 18 1 0.05 0.12 0.00 -0.15 -0.39 0.02 -0.19 -0.45 0.00 19 1 -0.07 -0.01 0.00 -0.43 -0.01 0.28 -0.38 -0.01 0.26 37 38 39 A A A Frequencies -- 1354.7711 1381.9443 1449.3266 Red. masses -- 2.0053 1.9509 6.6480 Frc consts -- 2.1686 2.1952 8.2276 IR Inten -- 0.1101 1.9057 28.9082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 17 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 18 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 19 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 40 41 42 A A A Frequencies -- 1532.4068 1640.6151 1652.0084 Red. masses -- 7.0148 9.5787 9.8629 Frc consts -- 9.7055 15.1904 15.8590 IR Inten -- 73.3566 3.5658 2.3316 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 17 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 18 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 19 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 43 44 45 A A A Frequencies -- 1729.2809 2698.7274 2702.1283 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4878 17.2376 90.0427 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 0.03 -0.04 -0.04 -0.03 0.04 0.04 8 6 0.01 -0.02 -0.01 -0.03 -0.04 0.04 -0.03 -0.04 0.04 9 1 -0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 0.02 0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 0.02 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.02 0.00 -0.07 0.36 -0.07 -0.07 0.38 -0.07 17 1 0.01 0.00 0.02 0.39 0.15 -0.42 0.38 0.14 -0.42 18 1 -0.01 0.00 -0.02 -0.39 0.15 0.42 0.38 -0.14 -0.42 19 1 0.01 -0.02 0.00 0.07 0.36 0.07 -0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0355 2748.4195 2753.7105 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4803 53.1474 58.9251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 17 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 18 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 19 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0134 2761.6557 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1118 249.3943 21.1318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 8 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 0.10 0.06 -0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 11 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 0.56 -0.12 0.03 -0.23 0.05 -0.06 0.52 -0.12 17 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 18 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 19 1 0.07 0.56 0.12 0.03 0.23 0.05 -0.06 -0.52 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.989882574.072512756.85031 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00529 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.6 (Joules/Mol) 82.55392 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.86 140.95 215.71 237.93 (Kelvin) 327.50 347.38 413.89 526.90 590.21 636.67 646.40 699.73 803.36 1019.01 1049.48 1066.59 1169.75 1180.70 1236.67 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.94 1509.46 1587.71 1676.20 1716.98 1759.90 1825.54 1877.18 1890.72 1949.21 1988.31 2085.26 2204.79 2360.48 2376.87 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188576D-43 -43.724514 -100.679414 Total V=0 0.613565D+17 16.787861 38.655478 Vib (Bot) 0.243495D-57 -57.613510 -132.660010 Vib (Bot) 1 0.279954D+01 0.447087 1.029455 Vib (Bot) 2 0.264986D+01 0.423223 0.974506 Vib (Bot) 3 0.209569D+01 0.321326 0.739881 Vib (Bot) 4 0.135246D+01 0.131126 0.301928 Vib (Bot) 5 0.122046D+01 0.086524 0.199229 Vib (Bot) 6 0.866168D+00 -0.062398 -0.143676 Vib (Bot) 7 0.811603D+00 -0.090657 -0.208744 Vib (Bot) 8 0.665612D+00 -0.176779 -0.407049 Vib (Bot) 9 0.498421D+00 -0.302404 -0.696311 Vib (Bot) 10 0.431219D+00 -0.365303 -0.841140 Vib (Bot) 11 0.389881D+00 -0.409068 -0.941914 Vib (Bot) 12 0.381927D+00 -0.418019 -0.962525 Vib (Bot) 13 0.342015D+00 -0.465954 -1.072900 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277274 Vib (V=0) 0.792254D+03 2.898864 6.674882 Vib (V=0) 1 0.334384D+01 0.524245 1.207120 Vib (V=0) 2 0.319662D+01 0.504691 1.162093 Vib (V=0) 3 0.265451D+01 0.423984 0.976259 Vib (V=0) 4 0.194193D+01 0.288233 0.663682 Vib (V=0) 5 0.181891D+01 0.259811 0.598238 Vib (V=0) 6 0.150012D+01 0.176127 0.405548 Vib (V=0) 7 0.145326D+01 0.162342 0.373807 Vib (V=0) 8 0.133249D+01 0.124664 0.287049 Vib (V=0) 9 0.120599D+01 0.081344 0.187301 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054628 0.125787 Vib (V=0) 12 0.112918D+01 0.052764 0.121492 Vib (V=0) 13 0.110578D+01 0.043670 0.100555 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904653D+06 5.956482 13.715307 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003192 -0.000003154 0.000001573 2 6 0.000004572 0.000003530 0.000001971 3 6 -0.000001507 0.000000293 -0.000001408 4 6 0.000000757 0.000001670 0.000000256 5 6 0.000000654 -0.000001670 0.000000225 6 6 -0.000001405 -0.000000240 -0.000001240 7 6 -0.000004885 -0.000000101 0.000002254 8 6 -0.000006588 0.000000171 0.000002822 9 1 -0.000000039 0.000000028 0.000000086 10 1 -0.000000061 0.000000027 0.000000031 11 1 -0.000000041 -0.000000022 0.000000023 12 1 -0.000000038 -0.000000041 0.000000056 13 16 0.000003314 -0.000000591 -0.000003290 14 8 0.000000017 0.000000267 -0.000000819 15 8 0.000000602 0.000000095 0.000000148 16 1 0.000000392 -0.000000414 -0.000000537 17 1 0.000000519 0.000000015 -0.000001106 18 1 0.000000343 0.000000065 -0.000000712 19 1 0.000000203 0.000000070 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006588 RMS 0.000001782 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003923 RMS 0.000000735 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 --- -0.04101 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35678 0.38932 0.42781 Eigenvalues --- 0.49749 0.52278 0.55779 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R16 R13 D21 D10 D24 1 0.52913 0.52912 0.29144 -0.29144 0.24289 D13 R21 R22 A29 R5 1 -0.24289 0.11450 0.11450 -0.10810 -0.09882 Angle between quadratic step and forces= 109.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 4.47492 0.00000 0.00000 -0.00008 -0.00008 4.47484 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 4.47488 0.00000 0.00000 -0.00004 -0.00004 4.47484 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R21 4.68528 0.00000 0.00000 -0.00001 -0.00001 4.68526 R22 4.68528 0.00000 0.00000 -0.00002 -0.00002 4.68526 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 1.59439 0.00000 0.00000 0.00002 0.00002 1.59440 A20 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.97791 0.00000 0.00000 -0.00002 -0.00002 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 1.59439 0.00000 0.00000 0.00001 0.00001 1.59440 A25 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A26 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97790 0.00000 0.00000 -0.00002 -0.00002 1.97789 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27898 0.00000 0.00000 0.00001 0.00001 1.27900 A30 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A31 1.86940 0.00000 0.00000 0.00001 0.00001 1.86940 A32 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A33 1.98242 0.00000 0.00000 -0.00001 -0.00001 1.98242 A34 1.86939 0.00000 0.00000 0.00001 0.00001 1.86940 A35 1.18661 0.00000 0.00000 0.00001 0.00001 1.18662 A36 2.24421 0.00000 0.00000 -0.00002 -0.00002 2.24419 A37 2.43126 0.00000 0.00000 0.00000 0.00000 2.43125 A38 2.43124 0.00000 0.00000 0.00001 0.00001 2.43125 A39 1.47365 0.00000 0.00000 0.00001 0.00001 1.47366 A40 1.47365 0.00000 0.00000 0.00001 0.00001 1.47366 A41 0.91242 0.00000 0.00000 0.00001 0.00001 0.91243 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96246 0.00000 0.00000 0.00002 0.00002 -2.96244 D3 2.96246 0.00000 0.00000 -0.00002 -0.00002 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98485 0.00000 0.00000 0.00002 0.00002 -2.98483 D8 0.17389 0.00000 0.00000 0.00002 0.00002 0.17392 D9 -0.79324 0.00000 0.00000 0.00001 0.00001 -0.79322 D10 0.64284 0.00000 0.00000 0.00006 0.00006 0.64290 D11 -2.86160 0.00000 0.00000 0.00003 0.00003 -2.86157 D12 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D13 -2.68412 0.00000 0.00000 0.00004 0.00004 -2.68408 D14 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98485 0.00000 0.00000 -0.00002 -0.00002 2.98483 D18 -0.17390 0.00000 0.00000 -0.00002 -0.00002 -0.17392 D19 0.79324 0.00000 0.00000 -0.00002 -0.00002 0.79322 D20 2.86161 0.00000 0.00000 -0.00004 -0.00004 2.86157 D21 -0.64286 0.00000 0.00000 -0.00004 -0.00004 -0.64290 D22 -2.16298 0.00000 0.00000 0.00000 0.00000 -2.16298 D23 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D24 2.68410 0.00000 0.00000 -0.00002 -0.00002 2.68408 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 -1.02175 0.00000 0.00000 -0.00001 -0.00001 -1.02176 D39 2.68151 0.00000 0.00000 0.00000 0.00000 2.68151 D40 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D41 3.06234 0.00000 0.00000 -0.00001 -0.00001 3.06233 D42 1.16085 0.00000 0.00000 -0.00001 -0.00001 1.16084 D43 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D44 -2.75378 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 1.02173 0.00000 0.00000 0.00003 0.00003 1.02176 D47 -2.68151 0.00000 0.00000 0.00000 0.00000 -2.68151 D48 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D49 -3.06234 0.00000 0.00000 0.00001 0.00001 -3.06233 D50 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D51 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D52 2.75378 0.00000 0.00000 0.00001 0.00001 2.75379 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy= 2.162455D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 2.368 -DE/DX = 0.0 ! ! R14 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,13) 2.368 -DE/DX = 0.0 ! ! R17 R(8,16) 1.084 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0859 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4239 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4257 -DE/DX = 0.0 ! ! R21 R(13,17) 2.4793 -DE/DX = 0.0 ! ! R22 R(13,18) 2.4793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8143 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3818 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9775 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8141 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3819 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4122 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 91.3516 -DE/DX = 0.0 ! ! A20 A(1,7,18) 124.1541 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1927 -DE/DX = 0.0 ! ! A22 A(13,7,19) 113.3257 -DE/DX = 0.0 ! ! A23 A(18,7,19) 111.7793 -DE/DX = 0.0 ! ! A24 A(2,8,13) 91.3521 -DE/DX = 0.0 ! ! A25 A(2,8,16) 121.1926 -DE/DX = 0.0 ! ! A26 A(2,8,17) 124.1538 -DE/DX = 0.0 ! ! A27 A(13,8,16) 113.3256 -DE/DX = 0.0 ! ! A28 A(16,8,17) 111.7793 -DE/DX = 0.0 ! ! A29 A(7,13,8) 73.2804 -DE/DX = 0.0 ! ! A30 A(7,13,14) 113.5834 -DE/DX = 0.0 ! ! A31 A(7,13,15) 107.1085 -DE/DX = 0.0 ! ! A32 A(7,13,17) 67.9873 -DE/DX = 0.0 ! ! A33 A(8,13,14) 113.5843 -DE/DX = 0.0 ! ! A34 A(8,13,15) 107.1084 -DE/DX = 0.0 ! ! A35 A(8,13,18) 67.9876 -DE/DX = 0.0 ! ! A36 A(14,13,15) 128.5836 -DE/DX = 0.0 ! ! A37 A(14,13,17) 139.3007 -DE/DX = 0.0 ! ! A38 A(14,13,18) 139.2997 -DE/DX = 0.0 ! ! A39 A(15,13,17) 84.4339 -DE/DX = 0.0 ! ! A40 A(15,13,18) 84.434 -DE/DX = 0.0 ! ! A41 A(17,13,18) 52.2775 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7365 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7367 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5308 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0195 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9634 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -45.4491 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) 36.8322 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9576 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 123.9299 -DE/DX = 0.0 ! ! D13 D(6,1,7,18) -153.7888 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4214 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5308 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0193 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9635 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) 45.4494 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 163.958 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -36.8333 -DE/DX = 0.0 ! ! D22 D(3,2,8,13) -123.9295 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -5.4208 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 153.7879 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,13,8) 50.4054 -DE/DX = 0.0 ! ! D38 D(1,7,13,14) -58.5419 -DE/DX = 0.0 ! ! D39 D(1,7,13,15) 153.6394 -DE/DX = 0.0 ! ! D40 D(1,7,13,17) 77.1664 -DE/DX = 0.0 ! ! D41 D(19,7,13,8) 175.4593 -DE/DX = 0.0 ! ! D42 D(19,7,13,14) 66.512 -DE/DX = 0.0 ! ! D43 D(19,7,13,15) -81.3067 -DE/DX = 0.0 ! ! D44 D(19,7,13,17) -157.7798 -DE/DX = 0.0 ! ! D45 D(2,8,13,7) -50.4054 -DE/DX = 0.0 ! ! D46 D(2,8,13,14) 58.5408 -DE/DX = 0.0 ! ! D47 D(2,8,13,15) -153.6395 -DE/DX = 0.0 ! ! D48 D(2,8,13,18) -77.1663 -DE/DX = 0.0 ! ! D49 D(16,8,13,7) -175.4594 -DE/DX = 0.0 ! ! D50 D(16,8,13,14) -66.5132 -DE/DX = 0.0 ! ! D51 D(16,8,13,15) 81.3065 -DE/DX = 0.0 ! ! D52 D(16,8,13,18) 157.7797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C8H8O2S1|MMN115|17-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||e xercise3_cheletropic_exo_TS_Tsbarny_pm6_trial1||0,1|C,-0.9008394646,0. 4529570386,-0.0067909271|C,-0.8987685122,1.9127787812,0.0010207284|C,- 2.0419329448,2.6012038102,-0.5846279615|C,-3.0928408824,1.9158341144,- 1.0961421292|C,-3.0948954899,0.4678725802,-1.1038913146|C,-2.045945169 2,-0.2259127113,-0.5997578404|C,0.238542916,-0.2337955292,0.3379385025 |C,0.2425577023,2.5925638713,0.3530605996|H,-2.0226460881,3.6909078638 ,-0.578593429|H,-3.9578177801,2.4271593466,-1.5173850786|H,-3.96131370 34,-0.0364577578,-1.5305700202|H,-2.0297515144,-1.3156692764,-0.605386 6851|S,1.5695292999,1.1847786983,-1.0124897623|O,1.1839714166,1.192647 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 09:50:56 2017.