Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2 \Cheletropic\CP2215_SO2_cheletropic_product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.04329 -1.5368 0. C -0.04329 -2.95609 0. C -1.24615 -3.65548 -0.06987 C -2.45297 -2.94432 -0.13757 C -2.45297 -1.54856 -0.13757 C -1.24615 -0.8374 -0.06987 C 1.30034 -0.89754 0.08941 C 1.30034 -3.59535 0.08941 H -1.25154 -4.74389 -0.0699 H -3.39509 -3.48892 -0.18951 H -3.39509 -1.00396 -0.18951 H -1.25154 0.25101 -0.0699 H 1.51697 -0.2767 -0.80484 H 1.51697 -4.21618 -0.80484 S 2.44732 -2.24644 0.26846 O 3.36749 -2.24644 -0.8478 O 2.98043 -2.24644 1.61294 H 1.35714 -0.18166 0.9356 H 1.35714 -4.31122 0.9356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4024 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7797 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.1098 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7797 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.1098 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4466 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4463 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1338 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.3948 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4695 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1338 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.3948 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4695 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3952 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4171 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1876 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4709 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5365 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9926 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4709 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9926 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5365 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.3952 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4171 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1876 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5595 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.184 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.6224 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2846 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.0929 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.2848 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5595 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.184 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.6224 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2846 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.0929 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2848 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.5691 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.4097 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3346 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.4097 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3346 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8708 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5173 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.5173 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1125 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9825 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.3586 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.5114 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 118.5649 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -3.4212 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -125.4433 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -61.9415 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 176.0725 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 54.0504 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.1125 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9826 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.3586 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.5115 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -118.5649 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 3.4212 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 125.4432 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 61.9415 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -176.0725 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -54.0504 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.1128 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.8326 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9833 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0378 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.9452 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9452 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1128 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9832 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.8326 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0378 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 4.7406 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 118.9088 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -109.3201 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -116.7739 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -2.6057 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 129.1654 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 126.3322 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -119.4997 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 12.2714 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -4.7406 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -118.9088 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 109.3201 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 116.7739 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 2.6058 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -129.1653 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -126.3321 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 119.4997 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -12.2714 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043290 -1.536797 0.000000 2 6 0 -0.043290 -2.956087 0.000000 3 6 0 -1.246147 -3.655485 -0.069870 4 6 0 -2.452967 -2.944323 -0.137568 5 6 0 -2.452967 -1.548561 -0.137568 6 6 0 -1.246147 -0.837399 -0.069870 7 6 0 1.300336 -0.897536 0.089410 8 6 0 1.300336 -3.595348 0.089410 9 1 0 -1.251536 -4.743894 -0.069897 10 1 0 -3.395089 -3.488921 -0.189514 11 1 0 -3.395089 -1.003963 -0.189513 12 1 0 -1.251536 0.251010 -0.069896 13 1 0 1.516974 -0.276702 -0.804843 14 1 0 1.516974 -4.216182 -0.804842 15 16 0 2.447320 -2.246442 0.268456 16 8 0 3.367494 -2.246442 -0.847802 17 8 0 2.980432 -2.246442 1.612942 18 1 0 1.357139 -0.181659 0.935599 19 1 0 1.357139 -4.311225 0.935600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419290 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429018 1.395762 0.000000 6 C 1.393163 2.437332 2.818086 2.429018 1.402408 7 C 1.490631 2.459869 3.757157 4.281138 3.816102 8 C 2.459869 1.490631 2.552168 3.816102 4.281138 9 H 3.427859 2.158934 1.088422 2.164826 3.414406 10 H 3.883460 3.399174 2.158706 1.089440 2.157612 11 H 3.399174 3.883460 3.415089 2.157612 1.089440 12 H 2.158934 3.427859 3.906499 3.414406 2.164826 13 H 2.161026 3.203326 4.426194 4.829274 4.221767 14 H 3.203326 2.161026 2.913658 4.221766 4.829274 15 S 2.603613 2.603613 3.967564 4.966357 4.966357 16 O 3.585500 3.585500 4.886334 5.905018 5.905018 17 O 3.499725 3.499725 4.762481 5.750926 5.750926 18 H 2.161700 3.245612 4.455955 4.827101 4.187722 19 H 3.245612 2.161700 2.866716 4.187722 4.827102 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697812 0.000000 9 H 3.906499 4.618647 2.802960 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158706 4.704906 5.370297 4.312332 2.484958 12 H 1.088422 2.802960 4.618647 4.994904 4.312333 13 H 2.913658 1.109980 3.443840 5.306656 5.901300 14 H 4.426194 3.443839 1.109979 2.912606 5.003589 15 S 3.967564 1.779656 1.779656 4.475856 5.990595 16 O 4.886334 2.640276 2.640276 5.308280 6.907216 17 O 4.762481 2.638829 2.638829 5.194109 6.740910 18 H 2.866716 1.109839 3.517461 5.350719 5.898096 19 H 4.455955 3.517462 1.109840 2.829030 4.952347 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003589 2.912606 0.000000 14 H 5.901300 5.306656 3.939480 0.000000 15 S 5.990595 4.475856 2.428454 2.428454 0.000000 16 O 6.907216 5.308281 2.702988 2.702988 1.446635 17 O 6.740910 5.194109 3.444890 3.444890 1.446323 18 H 4.952346 2.829030 1.750348 4.396824 2.428354 19 H 5.898096 5.350719 4.396824 1.750348 2.428354 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.389008 2.712416 0.000000 19 H 3.389009 2.712416 4.129566 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060433 0.696526 0.709645 2 6 0 0.060433 0.696526 -0.709645 3 6 0 0.062824 1.901408 -1.409043 4 6 0 0.062824 3.110125 -0.697881 5 6 0 0.062824 3.110125 0.697881 6 6 0 0.062824 1.901408 1.409043 7 6 0 0.046418 -0.649999 1.348906 8 6 0 0.046418 -0.649999 -1.348906 9 1 0 0.062549 1.906790 -2.497452 10 1 0 0.061922 4.053678 -1.242479 11 1 0 0.061922 4.053678 1.242479 12 1 0 0.062549 1.906790 2.497452 13 1 0 0.951401 -0.816211 1.969740 14 1 0 0.951401 -0.816211 -1.969740 15 16 0 -0.068107 -1.805210 0.000000 16 8 0 1.097936 -2.661420 0.000000 17 8 0 -1.380624 -2.412788 0.000000 18 1 0 -0.795262 -0.754106 2.064783 19 1 0 -0.795262 -0.754106 -2.064783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268049 0.6764034 0.6005461 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836975273 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=1.15D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101545309702 A.U. after 19 cycles NFock= 18 Conv=0.93D-08 -V/T= 0.9971 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=1881826. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. LinEq1: Iter= 0 NonCon= 33 RMS=1.42D-02 Max=1.34D-01 NDo= 33 AX will form 36 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=3.11D-03 Max=4.50D-02 NDo= 36 LinEq1: Iter= 2 NonCon= 33 RMS=7.74D-04 Max=1.08D-02 NDo= 36 LinEq1: Iter= 3 NonCon= 33 RMS=1.51D-04 Max=1.16D-03 NDo= 36 LinEq1: Iter= 4 NonCon= 33 RMS=3.36D-05 Max=2.97D-04 NDo= 36 LinEq1: Iter= 5 NonCon= 33 RMS=5.80D-06 Max=8.12D-05 NDo= 36 LinEq1: Iter= 6 NonCon= 32 RMS=1.78D-06 Max=2.26D-05 NDo= 36 LinEq1: Iter= 7 NonCon= 31 RMS=3.88D-07 Max=4.27D-06 NDo= 36 LinEq1: Iter= 8 NonCon= 19 RMS=6.30D-08 Max=6.76D-07 NDo= 36 LinEq1: Iter= 9 NonCon= 5 RMS=1.10D-08 Max=1.11D-07 NDo= 36 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 36 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59364 -0.55613 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957101 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169532 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169532 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 4.796858 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796858 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842482 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.772910 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772910 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555893 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.925009 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.922955 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.773122 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 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.773122 Mulliken charges: 1 1 C 0.042899 2 C 0.042899 3 C -0.169532 4 C -0.137210 5 C -0.137210 6 C -0.169532 7 C -0.796858 8 C -0.796858 9 H 0.157518 10 H 0.151144 11 H 0.151144 12 H 0.157518 13 H 0.227090 14 H 0.227090 15 S 2.444107 16 O -0.925009 17 O -0.922955 18 H 0.226878 19 H 0.226878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042899 2 C 0.042899 3 C -0.012014 4 C 0.013934 5 C 0.013934 6 C -0.012014 7 C -0.342890 8 C -0.342890 15 S 2.444107 16 O -0.925009 17 O -0.922955 APT charges: 1 1 C 0.042899 2 C 0.042899 3 C -0.169532 4 C -0.137210 5 C -0.137210 6 C -0.169532 7 C -0.796858 8 C -0.796858 9 H 0.157518 10 H 0.151144 11 H 0.151144 12 H 0.157518 13 H 0.227090 14 H 0.227090 15 S 2.444107 16 O -0.925009 17 O -0.922955 18 H 0.226878 19 H 0.226878 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042899 2 C 0.042899 3 C -0.012014 4 C 0.013934 5 C 0.013934 6 C -0.012014 7 C -0.342890 8 C -0.342890 15 S 2.444107 16 O -0.925009 17 O -0.922955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4875 Y= 4.9748 Z= 0.0000 Tot= 4.9986 N-N= 3.409836975273D+02 E-N=-6.098102039821D+02 KE=-3.445683688846D+01 Symmetry A' KE=-2.210987077911D+01 Symmetry A" KE=-1.234696610935D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.290 -0.822 83.421 0.000 0.000 76.624 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.000021011 0.000012928 0.000078833 2 6 -0.000021011 -0.000012928 0.000078833 3 6 -0.000005513 0.000019000 -0.000021630 4 6 0.000016833 -0.000008630 -0.000128071 5 6 0.000016833 0.000008630 -0.000128071 6 6 -0.000005513 -0.000019000 -0.000021630 7 6 -0.000006798 0.000009693 0.000166292 8 6 -0.000006798 -0.000009693 0.000166292 9 1 -0.000000305 0.000001693 -0.000001868 10 1 0.000012151 0.000003305 -0.000017467 11 1 0.000012151 -0.000003305 -0.000017467 12 1 -0.000000305 -0.000001693 -0.000001868 13 1 -0.000006107 -0.000006392 0.000042872 14 1 -0.000006107 0.000006392 0.000042872 15 16 0.000051547 0.000000000 0.000025981 16 8 -0.000254127 0.000000000 -0.000101172 17 8 0.000230507 0.000000000 -0.000165087 18 1 -0.000003213 -0.000027106 0.000001178 19 1 -0.000003213 0.000027106 0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254127 RMS 0.000068732 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000242286 RMS 0.000078909 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00106 0.00532 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03127 0.03167 0.03201 0.05145 Eigenvalues --- 0.05962 0.06193 0.06590 0.07700 0.07729 Eigenvalues --- 0.08942 0.09139 0.10734 0.10881 0.10957 Eigenvalues --- 0.10967 0.14911 0.15373 0.15465 0.16228 Eigenvalues --- 0.16747 0.21577 0.22410 0.24284 0.25033 Eigenvalues --- 0.25135 0.26292 0.26404 0.27464 0.28070 Eigenvalues --- 0.28302 0.28511 0.36929 0.39087 0.46335 Eigenvalues --- 0.46722 0.51617 0.52327 0.53751 0.54475 Eigenvalues --- 0.68753 RFO step: Lambda=-1.71945478D-04 EMin= 1.05848862D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04501884 RMS(Int)= 0.00102945 Iteration 2 RMS(Cart)= 0.00129842 RMS(Int)= 0.00018563 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00018563 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68207 0.00000 0.00000 -0.00036 -0.00033 2.68174 R2 2.63270 -0.00002 0.00000 0.00020 0.00016 2.63286 R3 2.81688 0.00000 0.00000 -0.00025 -0.00021 2.81668 R4 2.63270 -0.00002 0.00000 0.00020 0.00016 2.63286 R5 2.81688 0.00000 0.00000 -0.00025 -0.00021 2.81668 R6 2.65017 -0.00002 0.00000 -0.00020 -0.00016 2.65001 R7 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R8 2.63761 0.00000 0.00000 0.00010 0.00018 2.63779 R9 2.05874 -0.00001 0.00000 -0.00004 -0.00004 2.05870 R10 2.65017 -0.00002 0.00000 -0.00020 -0.00016 2.65001 R11 2.05874 -0.00001 0.00000 -0.00004 -0.00004 2.05870 R12 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R13 2.09756 -0.00004 0.00000 0.00011 0.00011 2.09767 R14 3.36306 -0.00002 0.00000 -0.00043 -0.00052 3.36255 R15 2.09729 -0.00002 0.00000 0.00016 0.00016 2.09745 R16 2.09756 -0.00004 0.00000 0.00011 0.00011 2.09767 R17 3.36306 -0.00002 0.00000 -0.00043 -0.00052 3.36255 R18 2.09729 -0.00002 0.00000 0.00016 0.00016 2.09745 R19 2.73374 -0.00008 0.00000 -0.00022 -0.00022 2.73352 R20 2.73315 -0.00007 0.00000 0.00018 0.00018 2.73333 A1 2.09673 0.00000 0.00000 -0.00006 0.00000 2.09673 A2 2.01402 -0.00001 0.00000 0.00092 0.00045 2.01447 A3 2.17240 0.00002 0.00000 -0.00079 -0.00042 2.17199 A4 2.09673 0.00000 0.00000 -0.00006 0.00000 2.09673 A5 2.01402 -0.00001 0.00000 0.00092 0.00045 2.01447 A6 2.17240 0.00002 0.00000 -0.00079 -0.00042 2.17199 A7 2.08384 0.00000 0.00000 0.00014 0.00005 2.08389 A8 2.10168 0.00000 0.00000 -0.00015 -0.00011 2.10156 A9 2.09767 0.00000 0.00000 0.00002 0.00006 2.09773 A10 2.10261 0.00000 0.00000 -0.00008 -0.00005 2.10257 A11 2.08631 0.00000 0.00000 0.00007 0.00006 2.08636 A12 2.09427 0.00000 0.00000 0.00001 -0.00001 2.09426 A13 2.10261 0.00000 0.00000 -0.00008 -0.00005 2.10257 A14 2.09427 0.00000 0.00000 0.00001 -0.00001 2.09426 A15 2.08631 0.00000 0.00000 0.00007 0.00006 2.08636 A16 2.08384 0.00000 0.00000 0.00014 0.00005 2.08389 A17 2.10168 0.00000 0.00000 -0.00015 -0.00011 2.10156 A18 2.09767 0.00000 0.00000 0.00002 0.00006 2.09773 A19 1.94708 -0.00012 0.00000 -0.00043 -0.00019 1.94689 A20 1.83581 0.00003 0.00000 0.00204 0.00129 1.83709 A21 1.94818 0.00010 0.00000 -0.00055 -0.00031 1.94787 A22 1.95974 -0.00007 0.00000 -0.00086 -0.00066 1.95908 A23 1.81676 0.00001 0.00000 -0.00004 -0.00016 1.81661 A24 1.95974 0.00005 0.00000 -0.00024 -0.00003 1.95971 A25 1.94708 -0.00012 0.00000 -0.00043 -0.00019 1.94689 A26 1.83581 0.00003 0.00000 0.00204 0.00129 1.83709 A27 1.94818 0.00010 0.00000 -0.00055 -0.00031 1.94787 A28 1.95974 -0.00007 0.00000 -0.00086 -0.00066 1.95908 A29 1.81676 0.00001 0.00000 -0.00004 -0.00016 1.81661 A30 1.95974 0.00005 0.00000 -0.00024 -0.00003 1.95971 A31 1.72036 -0.00002 0.00000 0.00216 0.00118 1.72154 A32 1.90956 -0.00006 0.00000 -0.00128 -0.00103 1.90853 A33 1.90825 0.00008 0.00000 0.00042 0.00067 1.90891 A34 1.90956 -0.00006 0.00000 -0.00128 -0.00103 1.90853 A35 1.90825 0.00008 0.00000 0.00042 0.00067 1.90891 A36 2.07469 -0.00001 0.00000 -0.00004 -0.00020 2.07448 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13317 -0.00010 0.00000 -0.00807 -0.00807 -3.14124 D3 3.13317 0.00010 0.00000 0.00807 0.00807 3.14124 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00196 -0.00007 0.00000 -0.00209 -0.00209 -0.00013 D6 3.14129 0.00003 0.00000 0.00016 0.00016 3.14145 D7 -3.13040 -0.00018 0.00000 -0.01094 -0.01093 -3.14133 D8 0.00893 -0.00008 0.00000 -0.00869 -0.00869 0.00024 D9 2.06935 -0.00003 0.00000 0.05044 0.05036 2.11971 D10 -0.05971 0.00010 0.00000 0.05044 0.05045 -0.00926 D11 -2.18940 -0.00004 0.00000 0.04976 0.04984 -2.13955 D12 -1.08108 0.00007 0.00000 0.05891 0.05883 -1.02225 D13 3.07304 0.00021 0.00000 0.05891 0.05892 3.13196 D14 0.94336 0.00007 0.00000 0.05823 0.05831 1.00167 D15 -0.00196 0.00007 0.00000 0.00209 0.00209 0.00013 D16 -3.14129 -0.00003 0.00000 -0.00016 -0.00016 -3.14145 D17 3.13040 0.00018 0.00000 0.01094 0.01093 3.14133 D18 -0.00893 0.00008 0.00000 0.00869 0.00869 -0.00024 D19 -2.06935 0.00003 0.00000 -0.05044 -0.05036 -2.11971 D20 0.05971 -0.00010 0.00000 -0.05044 -0.05045 0.00926 D21 2.18940 0.00004 0.00000 -0.04976 -0.04984 2.13955 D22 1.08108 -0.00007 0.00000 -0.05891 -0.05883 1.02225 D23 -3.07304 -0.00021 0.00000 -0.05891 -0.05892 -3.13196 D24 -0.94336 -0.00007 0.00000 -0.05823 -0.05831 -1.00167 D25 0.00197 -0.00007 0.00000 -0.00209 -0.00209 -0.00013 D26 -3.13867 -0.00006 0.00000 -0.00292 -0.00292 -3.14159 D27 3.14130 0.00003 0.00000 0.00015 0.00015 3.14145 D28 0.00066 0.00003 0.00000 -0.00067 -0.00067 -0.00001 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14064 0.00000 0.00000 -0.00083 -0.00083 -3.14146 D31 3.14064 0.00000 0.00000 0.00083 0.00083 3.14146 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00197 0.00007 0.00000 0.00209 0.00209 0.00013 D34 -3.14130 -0.00003 0.00000 -0.00015 -0.00015 -3.14145 D35 3.13867 0.00006 0.00000 0.00292 0.00292 3.14159 D36 -0.00066 -0.00003 0.00000 0.00067 0.00067 0.00001 D37 0.08274 -0.00014 0.00000 -0.06990 -0.06990 0.01283 D38 2.07535 -0.00024 0.00000 -0.07075 -0.07084 2.00451 D39 -1.90800 -0.00024 0.00000 -0.07148 -0.07139 -1.97939 D40 -2.03809 0.00003 0.00000 -0.07020 -0.07013 -2.10822 D41 -0.04548 -0.00007 0.00000 -0.07105 -0.07106 -0.11654 D42 2.25436 -0.00007 0.00000 -0.07178 -0.07162 2.18275 D43 2.20491 0.00003 0.00000 -0.06940 -0.06947 2.13544 D44 -2.08566 -0.00007 0.00000 -0.07025 -0.07041 -2.15607 D45 0.21418 -0.00007 0.00000 -0.07098 -0.07096 0.14322 D46 -0.08274 0.00014 0.00000 0.06990 0.06990 -0.01283 D47 -2.07535 0.00024 0.00000 0.07075 0.07084 -2.00451 D48 1.90800 0.00024 0.00000 0.07148 0.07139 1.97939 D49 2.03809 -0.00003 0.00000 0.07020 0.07013 2.10822 D50 0.04548 0.00007 0.00000 0.07105 0.07106 0.11654 D51 -2.25436 0.00007 0.00000 0.07178 0.07162 -2.18275 D52 -2.20491 -0.00003 0.00000 0.06940 0.06947 -2.13544 D53 2.08566 0.00007 0.00000 0.07025 0.07041 2.15607 D54 -0.21418 0.00007 0.00000 0.07098 0.07096 -0.14322 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.184351 0.001800 NO RMS Displacement 0.044999 0.001200 NO Predicted change in Energy=-9.681836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045050 -1.536884 0.020840 2 6 0 -0.045050 -2.955999 0.020840 3 6 0 -1.246496 -3.655435 -0.071121 4 6 0 -2.451637 -2.944371 -0.163517 5 6 0 -2.451637 -1.548512 -0.163517 6 6 0 -1.246496 -0.837448 -0.071121 7 6 0 1.297198 -0.897059 0.124053 8 6 0 1.297198 -3.595824 0.124053 9 1 0 -1.251757 -4.743852 -0.071389 10 1 0 -3.392425 -3.488950 -0.235523 11 1 0 -3.392425 -1.003933 -0.235523 12 1 0 -1.251757 0.250969 -0.071389 13 1 0 1.501315 -0.235511 -0.743634 14 1 0 1.501315 -4.257372 -0.743634 15 16 0 2.452356 -2.246442 0.228827 16 8 0 3.297170 -2.246442 -0.945356 17 8 0 3.072917 -2.246442 1.535359 18 1 0 1.360673 -0.219650 1.000991 19 1 0 1.360673 -4.273233 1.000991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419115 0.000000 3 C 2.437250 1.393248 0.000000 4 C 2.794042 2.413666 1.402324 0.000000 5 C 2.413666 2.794042 2.428997 1.395859 0.000000 6 C 1.393248 2.437250 2.817987 2.428997 1.402324 7 C 1.490522 2.459982 3.757274 4.281114 3.815868 8 C 2.459982 1.490522 2.551867 3.815868 4.281114 9 H 3.427724 2.158950 1.088430 2.164794 3.414440 10 H 3.883453 3.399218 2.158647 1.089419 2.157676 11 H 3.399218 3.883453 3.415040 2.157676 1.089419 12 H 2.158950 3.427724 3.906408 3.414440 2.164794 13 H 2.160842 3.221292 4.438313 4.827037 4.205513 14 H 3.221292 2.160842 2.892243 4.205513 4.827037 15 S 2.604566 2.604566 3.969476 4.968922 4.968922 16 O 3.550696 3.550696 4.836782 5.843557 5.843557 17 O 3.538213 3.538213 4.819063 5.821854 5.821854 18 H 2.161448 3.228677 4.444251 4.828446 4.201864 19 H 3.228677 2.161448 2.885901 4.201864 4.828446 6 7 8 9 10 6 C 0.000000 7 C 2.551867 0.000000 8 C 3.757274 2.698764 0.000000 9 H 3.906408 4.618786 2.802380 0.000000 10 H 3.415040 5.370265 4.704602 2.486801 0.000000 11 H 2.158647 4.704602 5.370265 4.312354 2.485016 12 H 1.088430 2.802380 4.618786 4.994821 4.312354 13 H 2.892243 1.110040 3.476528 5.325078 5.898452 14 H 4.438313 3.476528 1.110040 2.875410 4.979693 15 S 3.969476 1.779382 1.779382 4.477459 5.993406 16 O 4.836782 2.639007 2.639007 5.262473 6.840934 17 O 4.819063 2.639280 2.639280 5.246094 6.817661 18 H 2.885901 1.109925 3.488782 5.333216 5.899934 19 H 4.444251 3.488782 1.109925 2.862912 4.973530 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 4.979693 2.875410 0.000000 14 H 5.898452 5.325078 4.021861 0.000000 15 S 5.993406 4.477459 2.427756 2.427756 0.000000 16 O 6.840934 5.262473 2.703633 2.703633 1.446519 17 O 6.817661 5.246094 3.421634 3.421634 1.446417 18 H 4.973530 2.862912 1.750356 4.400761 2.428146 19 H 5.899934 5.333216 4.400761 1.750356 2.428146 16 17 18 19 16 O 0.000000 17 O 2.490830 0.000000 18 H 3.412649 2.706513 0.000000 19 H 3.412649 2.706513 4.053583 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005248 0.698635 0.709558 2 6 0 0.005248 0.698635 -0.709558 3 6 0 0.000946 1.903588 -1.408993 4 6 0 -0.003216 3.112259 -0.697929 5 6 0 -0.003216 3.112259 0.697929 6 6 0 0.000946 1.903588 1.408993 7 6 0 0.009582 -0.647567 1.349382 8 6 0 0.009582 -0.647567 -1.349382 9 1 0 0.000793 1.908854 -2.497411 10 1 0 -0.006588 4.055792 -1.242508 11 1 0 -0.006588 4.055792 1.242508 12 1 0 0.000793 1.908854 2.497411 13 1 0 0.890800 -0.781724 2.010931 14 1 0 0.890800 -0.781724 -2.010931 15 16 0 -0.002586 -1.807404 0.000000 16 8 0 1.235327 -2.555728 0.000000 17 8 0 -1.255374 -2.530345 0.000000 18 1 0 -0.859485 -0.780888 2.026792 19 1 0 -0.859485 -0.780888 -2.026792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276187 0.6758526 0.6000047 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9559179108 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Cheletropic\CP2215_SO2_cheletropic_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.000000 0.000000 -0.017937 Ang= -2.06 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=4.81D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101642955673 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000027834 0.000045571 -0.000004241 2 6 -0.000027834 -0.000045571 -0.000004241 3 6 0.000000302 0.000012305 -0.000013749 4 6 0.000006737 0.000036265 0.000000330 5 6 0.000006737 -0.000036265 0.000000330 6 6 0.000000302 -0.000012305 -0.000013749 7 6 0.000006534 0.000082733 0.000009903 8 6 0.000006534 -0.000082733 0.000009903 9 1 -0.000002360 0.000003498 0.000000662 10 1 0.000001390 0.000002284 -0.000000439 11 1 0.000001390 -0.000002284 -0.000000439 12 1 -0.000002360 -0.000003498 0.000000662 13 1 -0.000001424 0.000004178 0.000027401 14 1 -0.000001424 -0.000004178 0.000027401 15 16 0.000098532 0.000000000 -0.000020074 16 8 -0.000034850 0.000000000 -0.000006146 17 8 0.000005963 0.000000000 -0.000015272 18 1 -0.000018168 -0.000028491 0.000000878 19 1 -0.000018168 0.000028491 0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098532 RMS 0.000026030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056771 RMS 0.000013419 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.76D-05 DEPred=-9.68D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 5.0454D-01 1.0657D+00 Trust test= 1.01D+00 RLast= 3.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00104 0.00532 0.01155 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02739 0.02784 Eigenvalues --- 0.03021 0.03130 0.03167 0.03198 0.05142 Eigenvalues --- 0.05962 0.06193 0.06590 0.07700 0.07729 Eigenvalues --- 0.08942 0.09140 0.10734 0.10881 0.10957 Eigenvalues --- 0.10967 0.14908 0.15367 0.15465 0.16219 Eigenvalues --- 0.16747 0.21570 0.22395 0.24287 0.25033 Eigenvalues --- 0.25135 0.26292 0.26404 0.27464 0.28069 Eigenvalues --- 0.28301 0.28503 0.36909 0.39086 0.46335 Eigenvalues --- 0.46719 0.51616 0.52327 0.53752 0.54474 Eigenvalues --- 0.68751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.70551891D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16172 -0.16172 Iteration 1 RMS(Cart)= 0.00775980 RMS(Int)= 0.00004687 Iteration 2 RMS(Cart)= 0.00003834 RMS(Int)= 0.00003603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003603 ClnCor: largest displacement from symmetrization is 8.67D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68174 0.00005 -0.00005 0.00015 0.00010 2.68184 R2 2.63286 -0.00001 0.00003 -0.00006 -0.00004 2.63282 R3 2.81668 0.00003 -0.00003 0.00007 0.00005 2.81673 R4 2.63286 -0.00001 0.00003 -0.00006 -0.00004 2.63282 R5 2.81668 0.00003 -0.00003 0.00007 0.00005 2.81673 R6 2.65001 -0.00001 -0.00003 0.00004 0.00002 2.65003 R7 2.05683 0.00000 0.00000 -0.00001 0.00000 2.05683 R8 2.63779 -0.00004 0.00003 -0.00014 -0.00009 2.63770 R9 2.05870 0.00000 -0.00001 0.00001 0.00000 2.05870 R10 2.65001 -0.00001 -0.00003 0.00004 0.00002 2.65003 R11 2.05870 0.00000 -0.00001 0.00001 0.00000 2.05870 R12 2.05683 0.00000 0.00000 -0.00001 0.00000 2.05683 R13 2.09767 -0.00002 0.00002 -0.00020 -0.00018 2.09749 R14 3.36255 0.00006 -0.00008 0.00028 0.00018 3.36273 R15 2.09745 -0.00002 0.00003 0.00001 0.00004 2.09749 R16 2.09767 -0.00002 0.00002 -0.00020 -0.00018 2.09749 R17 3.36255 0.00006 -0.00008 0.00028 0.00018 3.36273 R18 2.09745 -0.00002 0.00003 0.00001 0.00004 2.09749 R19 2.73352 -0.00002 -0.00004 -0.00010 -0.00013 2.73339 R20 2.73333 -0.00001 0.00003 0.00003 0.00006 2.73339 A1 2.09673 -0.00001 0.00000 -0.00004 -0.00003 2.09670 A2 2.01447 0.00000 0.00007 0.00007 0.00005 2.01452 A3 2.17199 0.00001 -0.00007 -0.00003 -0.00002 2.17197 A4 2.09673 -0.00001 0.00000 -0.00004 -0.00003 2.09670 A5 2.01447 0.00000 0.00007 0.00007 0.00005 2.01452 A6 2.17199 0.00001 -0.00007 -0.00003 -0.00002 2.17197 A7 2.08389 0.00000 0.00001 0.00004 0.00003 2.08392 A8 2.10156 0.00000 -0.00002 0.00002 0.00001 2.10158 A9 2.09773 0.00000 0.00001 -0.00006 -0.00004 2.09769 A10 2.10257 0.00001 -0.00001 0.00000 0.00000 2.10257 A11 2.08636 0.00000 0.00001 -0.00002 -0.00002 2.08635 A12 2.09426 -0.00001 0.00000 0.00002 0.00002 2.09427 A13 2.10257 0.00001 -0.00001 0.00000 0.00000 2.10257 A14 2.09426 -0.00001 0.00000 0.00002 0.00002 2.09427 A15 2.08636 0.00000 0.00001 -0.00002 -0.00002 2.08635 A16 2.08389 0.00000 0.00001 0.00004 0.00003 2.08392 A17 2.10156 0.00000 -0.00002 0.00002 0.00001 2.10158 A18 2.09773 0.00000 0.00001 -0.00006 -0.00004 2.09769 A19 1.94689 0.00000 -0.00003 0.00042 0.00044 1.94733 A20 1.83709 -0.00001 0.00021 -0.00008 -0.00002 1.83708 A21 1.94787 0.00000 -0.00005 -0.00053 -0.00053 1.94734 A22 1.95908 0.00000 -0.00011 0.00038 0.00032 1.95940 A23 1.81661 0.00000 -0.00003 0.00015 0.00010 1.81671 A24 1.95971 0.00001 0.00000 -0.00035 -0.00031 1.95940 A25 1.94689 0.00000 -0.00003 0.00042 0.00044 1.94733 A26 1.83709 -0.00001 0.00021 -0.00008 -0.00002 1.83708 A27 1.94787 0.00000 -0.00005 -0.00053 -0.00053 1.94734 A28 1.95908 0.00000 -0.00011 0.00038 0.00032 1.95940 A29 1.81661 0.00000 -0.00003 0.00015 0.00010 1.81671 A30 1.95971 0.00001 0.00000 -0.00035 -0.00031 1.95940 A31 1.72154 0.00000 0.00019 0.00005 0.00005 1.72159 A32 1.90853 0.00000 -0.00017 0.00026 0.00014 1.90867 A33 1.90891 -0.00001 0.00011 -0.00038 -0.00022 1.90869 A34 1.90853 0.00000 -0.00017 0.00026 0.00014 1.90867 A35 1.90891 -0.00001 0.00011 -0.00038 -0.00022 1.90869 A36 2.07448 0.00001 -0.00003 0.00017 0.00011 2.07459 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14124 0.00000 -0.00131 0.00094 -0.00036 3.14158 D3 3.14124 0.00000 0.00131 -0.00094 0.00036 -3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00013 0.00000 -0.00034 0.00046 0.00012 0.00000 D6 3.14145 0.00000 0.00003 0.00012 0.00014 3.14159 D7 -3.14133 0.00000 -0.00177 0.00149 -0.00028 3.14158 D8 0.00024 0.00000 -0.00140 0.00115 -0.00026 -0.00002 D9 2.11971 0.00001 0.00814 0.00161 0.00974 2.12945 D10 -0.00926 0.00001 0.00816 0.00096 0.00912 -0.00015 D11 -2.13955 0.00001 0.00806 0.00173 0.00981 -2.12974 D12 -1.02225 0.00001 0.00951 0.00062 0.01012 -1.01213 D13 3.13196 0.00001 0.00953 -0.00003 0.00950 3.14146 D14 1.00167 0.00001 0.00943 0.00075 0.01019 1.01186 D15 0.00013 0.00000 0.00034 -0.00046 -0.00012 0.00000 D16 -3.14145 0.00000 -0.00003 -0.00012 -0.00014 -3.14159 D17 3.14133 0.00000 0.00177 -0.00149 0.00028 -3.14158 D18 -0.00024 0.00000 0.00140 -0.00115 0.00026 0.00002 D19 -2.11971 -0.00001 -0.00814 -0.00161 -0.00974 -2.12945 D20 0.00926 -0.00001 -0.00816 -0.00096 -0.00912 0.00015 D21 2.13955 -0.00001 -0.00806 -0.00173 -0.00981 2.12974 D22 1.02225 -0.00001 -0.00951 -0.00062 -0.01012 1.01213 D23 -3.13196 -0.00001 -0.00953 0.00003 -0.00950 -3.14146 D24 -1.00167 -0.00001 -0.00943 -0.00075 -0.01019 -1.01186 D25 -0.00013 0.00000 -0.00034 0.00046 0.00012 0.00000 D26 -3.14159 0.00000 -0.00047 0.00047 -0.00001 3.14159 D27 3.14145 0.00000 0.00002 0.00012 0.00014 3.14159 D28 -0.00001 0.00000 -0.00011 0.00012 0.00001 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14146 0.00000 -0.00013 0.00000 -0.00013 -3.14159 D31 3.14146 0.00000 0.00013 0.00000 0.00013 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00013 0.00000 0.00034 -0.00046 -0.00012 0.00000 D34 -3.14145 0.00000 -0.00002 -0.00012 -0.00014 -3.14159 D35 3.14159 0.00000 0.00047 -0.00047 0.00001 -3.14159 D36 0.00001 0.00000 0.00011 -0.00012 -0.00001 0.00000 D37 0.01283 -0.00002 -0.01131 -0.00132 -0.01263 0.00021 D38 2.00451 -0.00002 -0.01146 -0.00093 -0.01240 1.99211 D39 -1.97939 -0.00001 -0.01155 -0.00080 -0.01233 -1.99172 D40 -2.10822 -0.00001 -0.01134 -0.00201 -0.01334 -2.12156 D41 -0.11654 -0.00001 -0.01149 -0.00162 -0.01311 -0.12966 D42 2.18275 0.00000 -0.01158 -0.00149 -0.01304 2.16971 D43 2.13544 -0.00002 -0.01124 -0.00222 -0.01347 2.12197 D44 -2.15607 -0.00002 -0.01139 -0.00183 -0.01324 -2.16931 D45 0.14322 -0.00001 -0.01148 -0.00170 -0.01317 0.13005 D46 -0.01283 0.00002 0.01131 0.00132 0.01263 -0.00021 D47 -2.00451 0.00002 0.01146 0.00093 0.01240 -1.99211 D48 1.97939 0.00001 0.01155 0.00080 0.01233 1.99172 D49 2.10822 0.00001 0.01134 0.00201 0.01334 2.12156 D50 0.11654 0.00001 0.01149 0.00162 0.01311 0.12966 D51 -2.18275 0.00000 0.01158 0.00149 0.01304 -2.16971 D52 -2.13544 0.00002 0.01124 0.00222 0.01347 -2.12197 D53 2.15607 0.00002 0.01139 0.00183 0.01324 2.16931 D54 -0.14322 0.00001 0.01148 0.00170 0.01317 -0.13005 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.030553 0.001800 NO RMS Displacement 0.007760 0.001200 NO Predicted change in Energy=-2.206942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045231 -1.536858 0.023291 2 6 0 -0.045231 -2.956025 0.023291 3 6 0 -1.246420 -3.655416 -0.071992 4 6 0 -2.451321 -2.944347 -0.167573 5 6 0 -2.451321 -1.548536 -0.167573 6 6 0 -1.246420 -0.837467 -0.071992 7 6 0 1.296757 -0.896957 0.129726 8 6 0 1.296757 -3.595926 0.129726 9 1 0 -1.251715 -4.743831 -0.072412 10 1 0 -3.391898 -3.488940 -0.242185 11 1 0 -3.391898 -1.003943 -0.242185 12 1 0 -1.251715 0.250948 -0.072412 13 1 0 1.499267 -0.227625 -0.732227 14 1 0 1.499267 -4.265258 -0.732227 15 16 0 2.453033 -2.246442 0.221686 16 8 0 3.285036 -2.246442 -0.961524 17 8 0 3.087590 -2.246442 1.521511 18 1 0 1.360773 -0.227388 1.012651 19 1 0 1.360773 -4.265495 1.012651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419167 0.000000 3 C 2.437257 1.393227 0.000000 4 C 2.794051 2.413677 1.402334 0.000000 5 C 2.413677 2.794051 2.428963 1.395811 0.000000 6 C 1.393227 2.437257 2.817948 2.428963 1.402334 7 C 1.490547 2.460085 3.757330 4.281154 3.815891 8 C 2.460085 1.490547 2.551857 3.815891 4.281154 9 H 3.427745 2.158938 1.088428 2.164776 3.414384 10 H 3.883462 3.399214 2.158646 1.089419 2.157642 11 H 3.399214 3.883462 3.415018 2.157642 1.089419 12 H 2.158938 3.427745 3.906367 3.414384 2.164776 13 H 2.161105 3.224972 4.441222 4.827687 4.203664 14 H 3.224972 2.161105 2.889051 4.203664 4.827687 15 S 2.604648 2.604648 3.969560 4.969033 4.969033 16 O 3.544580 3.544580 4.828102 5.832943 5.832943 17 O 3.544395 3.544395 4.827847 5.832633 5.832633 18 H 2.161108 3.225079 4.441314 4.827717 4.203620 19 H 3.225079 2.161108 2.888962 4.203620 4.827717 6 7 8 9 10 6 C 0.000000 7 C 2.551857 0.000000 8 C 3.757330 2.698969 0.000000 9 H 3.906367 4.618874 2.802365 0.000000 10 H 3.415018 5.370305 4.704598 2.486756 0.000000 11 H 2.158646 4.704598 5.370305 4.312304 2.484998 12 H 1.088428 2.802365 4.618874 4.994778 4.312304 13 H 2.889051 1.109945 3.482732 5.329106 5.899136 14 H 4.441222 3.482732 1.109945 2.869197 4.976576 15 S 3.969560 1.779478 1.779478 4.477567 5.993513 16 O 4.828102 2.639165 2.639165 5.254482 6.829545 17 O 4.827847 2.639178 2.639178 5.254246 6.829216 18 H 2.888962 1.109944 3.482915 5.329231 5.899170 19 H 4.441314 3.482915 1.109944 2.869016 4.976497 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.976576 2.869197 0.000000 14 H 5.899136 5.329106 4.037632 0.000000 15 S 5.993513 4.477567 2.428011 2.428011 0.000000 16 O 6.829545 5.254482 2.705026 2.705026 1.446449 17 O 6.829216 5.254246 3.417269 3.417269 1.446446 18 H 4.976497 2.869016 1.750366 4.400928 2.428010 19 H 5.899170 5.329231 4.400928 1.750366 2.428010 16 17 18 19 16 O 0.000000 17 O 2.490873 0.000000 18 H 3.417123 2.705072 0.000000 19 H 3.417123 2.705072 4.038106 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000066 0.698651 0.709583 2 6 0 0.000066 0.698651 -0.709583 3 6 0 0.000010 1.903614 -1.408974 4 6 0 -0.000043 3.112300 -0.697905 5 6 0 -0.000043 3.112300 0.697905 6 6 0 0.000010 1.903614 1.408974 7 6 0 0.000146 -0.647550 1.349484 8 6 0 0.000146 -0.647550 -1.349484 9 1 0 0.000009 1.908925 -2.497389 10 1 0 -0.000086 4.055831 -1.242499 11 1 0 -0.000086 4.055831 1.242499 12 1 0 0.000009 1.908925 2.497389 13 1 0 0.875420 -0.781226 2.018816 14 1 0 0.875420 -0.781226 -2.018816 15 16 0 -0.000039 -1.807478 0.000000 16 8 0 1.245292 -2.543254 0.000000 17 8 0 -1.245581 -2.542890 0.000000 18 1 0 -0.874946 -0.781224 2.019053 19 1 0 -0.874946 -0.781224 -2.019053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275480 0.6758365 0.5999873 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9539918227 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Cheletropic\CP2215_SO2_cheletropic_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000632 Ang= -0.07 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=7.31D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101645199279 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000006960 0.000012098 -0.000002169 2 6 -0.000006960 -0.000012098 -0.000002169 3 6 0.000000723 0.000002799 0.000000119 4 6 0.000001409 0.000009473 0.000000323 5 6 0.000001409 -0.000009473 0.000000323 6 6 0.000000723 -0.000002799 0.000000119 7 6 0.000000064 0.000017092 0.000002872 8 6 0.000000064 -0.000017092 0.000002872 9 1 -0.000000472 0.000000871 -0.000000037 10 1 0.000000283 0.000000576 0.000000010 11 1 0.000000283 -0.000000576 0.000000010 12 1 -0.000000472 -0.000000871 -0.000000037 13 1 -0.000002163 -0.000003056 0.000002950 14 1 -0.000002163 0.000003056 0.000002950 15 16 0.000026333 0.000000000 -0.000001790 16 8 -0.000004140 0.000000000 0.000001262 17 8 -0.000004187 0.000000000 -0.000001268 18 1 -0.000001887 -0.000002747 -0.000003169 19 1 -0.000001887 0.000002747 -0.000003169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026333 RMS 0.000005961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013356 RMS 0.000002744 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.24D-06 DEPred=-2.21D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 8.4853D-01 1.9384D-01 Trust test= 1.02D+00 RLast= 6.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00103 0.00532 0.01155 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02739 0.02784 Eigenvalues --- 0.03021 0.03131 0.03167 0.03197 0.05141 Eigenvalues --- 0.05962 0.06193 0.06590 0.07696 0.07729 Eigenvalues --- 0.08940 0.09139 0.10734 0.10881 0.10957 Eigenvalues --- 0.10967 0.14908 0.15365 0.15465 0.16215 Eigenvalues --- 0.16745 0.21567 0.22381 0.24231 0.25033 Eigenvalues --- 0.25135 0.26292 0.26404 0.27464 0.28069 Eigenvalues --- 0.28301 0.28500 0.36901 0.39086 0.46335 Eigenvalues --- 0.46686 0.51616 0.52327 0.53744 0.54474 Eigenvalues --- 0.68748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.60615063D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04416 -0.04899 0.00483 Iteration 1 RMS(Cart)= 0.00011758 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000095 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68184 0.00001 0.00001 0.00003 0.00004 2.68187 R2 2.63282 0.00000 0.00000 -0.00002 -0.00002 2.63280 R3 2.81673 0.00001 0.00000 0.00001 0.00001 2.81674 R4 2.63282 0.00000 0.00000 -0.00002 -0.00002 2.63280 R5 2.81673 0.00001 0.00000 0.00001 0.00001 2.81674 R6 2.65003 0.00000 0.00000 0.00001 0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63770 -0.00001 0.00000 -0.00003 -0.00003 2.63767 R9 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65003 0.00000 0.00000 0.00001 0.00001 2.65004 R11 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09749 0.00000 -0.00001 -0.00002 -0.00002 2.09747 R14 3.36273 0.00001 0.00001 0.00005 0.00006 3.36278 R15 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R16 2.09749 0.00000 -0.00001 -0.00002 -0.00002 2.09747 R17 3.36273 0.00001 0.00001 0.00005 0.00006 3.36278 R18 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R19 2.73339 0.00000 0.00000 -0.00001 -0.00002 2.73338 R20 2.73339 0.00000 0.00000 -0.00001 -0.00001 2.73338 A1 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A2 2.01452 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A5 2.01452 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08392 0.00000 0.00000 0.00000 0.00001 2.08393 A8 2.10158 0.00000 0.00000 0.00001 0.00001 2.10158 A9 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08635 0.00000 0.00000 -0.00001 -0.00001 2.08634 A12 2.09427 0.00000 0.00000 0.00000 0.00001 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09427 0.00000 0.00000 0.00000 0.00001 2.09428 A15 2.08635 0.00000 0.00000 -0.00001 -0.00001 2.08634 A16 2.08392 0.00000 0.00000 0.00000 0.00001 2.08393 A17 2.10158 0.00000 0.00000 0.00001 0.00001 2.10158 A18 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A19 1.94733 0.00000 0.00002 -0.00003 -0.00001 1.94732 A20 1.83708 0.00000 -0.00001 0.00000 0.00000 1.83707 A21 1.94734 0.00000 -0.00002 0.00001 -0.00002 1.94732 A22 1.95940 0.00000 0.00002 -0.00002 0.00000 1.95940 A23 1.81671 0.00000 0.00001 0.00002 0.00003 1.81674 A24 1.95940 0.00000 -0.00001 0.00002 0.00000 1.95940 A25 1.94733 0.00000 0.00002 -0.00003 -0.00001 1.94732 A26 1.83708 0.00000 -0.00001 0.00000 0.00000 1.83707 A27 1.94734 0.00000 -0.00002 0.00001 -0.00002 1.94732 A28 1.95940 0.00000 0.00002 -0.00002 0.00000 1.95940 A29 1.81671 0.00000 0.00001 0.00002 0.00003 1.81674 A30 1.95940 0.00000 -0.00001 0.00002 0.00000 1.95940 A31 1.72159 0.00000 0.00000 -0.00001 -0.00001 1.72158 A32 1.90867 0.00000 0.00001 -0.00001 0.00000 1.90867 A33 1.90869 0.00000 -0.00001 0.00000 -0.00002 1.90867 A34 1.90867 0.00000 0.00001 -0.00001 0.00000 1.90867 A35 1.90869 0.00000 -0.00001 0.00000 -0.00002 1.90867 A36 2.07459 0.00000 0.00001 0.00003 0.00004 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00002 -0.00001 0.00001 3.14159 D3 -3.14158 0.00000 -0.00002 0.00001 -0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 D6 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D7 3.14158 0.00000 0.00004 -0.00003 0.00002 3.14159 D8 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00000 D9 2.12945 0.00000 0.00019 -0.00005 0.00014 2.12959 D10 -0.00015 0.00000 0.00016 -0.00001 0.00015 0.00000 D11 -2.12974 0.00000 0.00019 -0.00003 0.00016 -2.12959 D12 -1.01213 0.00000 0.00016 -0.00003 0.00013 -1.01200 D13 3.14146 0.00000 0.00013 0.00000 0.00014 -3.14159 D14 1.01186 0.00000 0.00017 -0.00002 0.00015 1.01201 D15 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 D16 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D17 -3.14158 0.00000 -0.00004 0.00003 -0.00002 -3.14159 D18 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 D19 -2.12945 0.00000 -0.00019 0.00005 -0.00014 -2.12959 D20 0.00015 0.00000 -0.00016 0.00001 -0.00015 0.00000 D21 2.12974 0.00000 -0.00019 0.00003 -0.00016 2.12959 D22 1.01213 0.00000 -0.00016 0.00003 -0.00013 1.01200 D23 -3.14146 0.00000 -0.00013 0.00000 -0.00014 3.14159 D24 -1.01186 0.00000 -0.00017 0.00002 -0.00015 -1.01201 D25 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 D26 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D27 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 D34 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D35 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00021 0.00000 -0.00022 0.00001 -0.00021 0.00000 D38 1.99211 0.00000 -0.00021 -0.00001 -0.00021 1.99189 D39 -1.99172 0.00000 -0.00020 0.00002 -0.00018 -1.99190 D40 -2.12156 0.00000 -0.00025 0.00006 -0.00019 -2.12175 D41 -0.12966 0.00000 -0.00024 0.00004 -0.00020 -0.12985 D42 2.16971 0.00000 -0.00023 0.00007 -0.00016 2.16954 D43 2.12197 0.00000 -0.00026 0.00003 -0.00023 2.12175 D44 -2.16931 0.00000 -0.00024 0.00001 -0.00024 -2.16955 D45 0.13005 0.00000 -0.00024 0.00004 -0.00020 0.12985 D46 -0.00021 0.00000 0.00022 -0.00001 0.00021 0.00000 D47 -1.99211 0.00000 0.00021 0.00001 0.00021 -1.99189 D48 1.99172 0.00000 0.00020 -0.00002 0.00018 1.99190 D49 2.12156 0.00000 0.00025 -0.00006 0.00019 2.12175 D50 0.12966 0.00000 0.00024 -0.00004 0.00020 0.12985 D51 -2.16971 0.00000 0.00023 -0.00007 0.00016 -2.16954 D52 -2.12197 0.00000 0.00026 -0.00003 0.00023 -2.12175 D53 2.16931 0.00000 0.00024 -0.00001 0.00024 2.16955 D54 -0.13005 0.00000 0.00024 -0.00004 0.00020 -0.12985 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000474 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-2.306567D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.132 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4235 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4445 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.132 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4235 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4445 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3998 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4115 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1887 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4683 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5388 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.993 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4683 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.993 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5388 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3998 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4115 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1887 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5738 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2567 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5741 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2651 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0896 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2651 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5738 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2567 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5741 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2651 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0896 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2651 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6396 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3589 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3599 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3589 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3599 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8651 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9992 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9992 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.999 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0009 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0083 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0085 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0254 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9909 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -180.0077 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9754 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -180.0 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.999 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0009 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0083 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0085 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0254 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9909 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 180.0077 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9754 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9999 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -180.0 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -180.0 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9999 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0118 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1392 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1171 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5562 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4288 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.315 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5801 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -124.2924 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 7.4513 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0118 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1392 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1171 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5562 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4288 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.315 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5801 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 124.2924 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) -7.4513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045231 -1.536858 0.023291 2 6 0 -0.045231 -2.956025 0.023291 3 6 0 -1.246420 -3.655416 -0.071992 4 6 0 -2.451321 -2.944347 -0.167573 5 6 0 -2.451321 -1.548536 -0.167573 6 6 0 -1.246420 -0.837467 -0.071992 7 6 0 1.296757 -0.896957 0.129726 8 6 0 1.296757 -3.595926 0.129726 9 1 0 -1.251715 -4.743831 -0.072412 10 1 0 -3.391898 -3.488940 -0.242185 11 1 0 -3.391898 -1.003943 -0.242185 12 1 0 -1.251715 0.250948 -0.072412 13 1 0 1.499267 -0.227625 -0.732227 14 1 0 1.499267 -4.265258 -0.732227 15 16 0 2.453033 -2.246442 0.221686 16 8 0 3.285036 -2.246442 -0.961524 17 8 0 3.087590 -2.246442 1.521511 18 1 0 1.360773 -0.227388 1.012651 19 1 0 1.360773 -4.265495 1.012651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419167 0.000000 3 C 2.437257 1.393227 0.000000 4 C 2.794051 2.413677 1.402334 0.000000 5 C 2.413677 2.794051 2.428963 1.395811 0.000000 6 C 1.393227 2.437257 2.817948 2.428963 1.402334 7 C 1.490547 2.460085 3.757330 4.281154 3.815891 8 C 2.460085 1.490547 2.551857 3.815891 4.281154 9 H 3.427745 2.158938 1.088428 2.164776 3.414384 10 H 3.883462 3.399214 2.158646 1.089419 2.157642 11 H 3.399214 3.883462 3.415018 2.157642 1.089419 12 H 2.158938 3.427745 3.906367 3.414384 2.164776 13 H 2.161105 3.224972 4.441222 4.827687 4.203664 14 H 3.224972 2.161105 2.889051 4.203664 4.827687 15 S 2.604648 2.604648 3.969560 4.969033 4.969033 16 O 3.544580 3.544580 4.828102 5.832943 5.832943 17 O 3.544395 3.544395 4.827847 5.832633 5.832633 18 H 2.161108 3.225079 4.441314 4.827717 4.203620 19 H 3.225079 2.161108 2.888962 4.203620 4.827717 6 7 8 9 10 6 C 0.000000 7 C 2.551857 0.000000 8 C 3.757330 2.698969 0.000000 9 H 3.906367 4.618874 2.802365 0.000000 10 H 3.415018 5.370305 4.704598 2.486756 0.000000 11 H 2.158646 4.704598 5.370305 4.312304 2.484998 12 H 1.088428 2.802365 4.618874 4.994778 4.312304 13 H 2.889051 1.109945 3.482732 5.329106 5.899136 14 H 4.441222 3.482732 1.109945 2.869197 4.976576 15 S 3.969560 1.779478 1.779478 4.477567 5.993513 16 O 4.828102 2.639165 2.639165 5.254482 6.829545 17 O 4.827847 2.639178 2.639178 5.254246 6.829216 18 H 2.888962 1.109944 3.482915 5.329231 5.899170 19 H 4.441314 3.482915 1.109944 2.869016 4.976497 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.976576 2.869197 0.000000 14 H 5.899136 5.329106 4.037632 0.000000 15 S 5.993513 4.477567 2.428011 2.428011 0.000000 16 O 6.829545 5.254482 2.705026 2.705026 1.446449 17 O 6.829216 5.254246 3.417269 3.417269 1.446446 18 H 4.976497 2.869016 1.750366 4.400928 2.428010 19 H 5.899170 5.329231 4.400928 1.750366 2.428010 16 17 18 19 16 O 0.000000 17 O 2.490873 0.000000 18 H 3.417123 2.705072 0.000000 19 H 3.417123 2.705072 4.038106 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000066 0.698651 0.709583 2 6 0 0.000066 0.698651 -0.709583 3 6 0 0.000010 1.903614 -1.408974 4 6 0 -0.000043 3.112300 -0.697905 5 6 0 -0.000043 3.112300 0.697905 6 6 0 0.000010 1.903614 1.408974 7 6 0 0.000146 -0.647550 1.349484 8 6 0 0.000146 -0.647550 -1.349484 9 1 0 0.000009 1.908925 -2.497389 10 1 0 -0.000086 4.055831 -1.242499 11 1 0 -0.000086 4.055831 1.242499 12 1 0 0.000009 1.908925 2.497389 13 1 0 0.875420 -0.781226 2.018816 14 1 0 0.875420 -0.781226 -2.018816 15 16 0 -0.000039 -1.807478 0.000000 16 8 0 1.245292 -2.543254 0.000000 17 8 0 -1.245581 -2.542890 0.000000 18 1 0 -0.874946 -0.781224 2.019053 19 1 0 -0.874946 -0.781224 -2.019053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275480 0.6758365 0.5999873 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04469 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00748 0.02410 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13357 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18792 0.19784 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32223 0.32732 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956974 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956974 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169645 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169645 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 4.797130 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797130 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842474 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848854 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842474 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.772865 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772865 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555551 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924208 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924198 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772868 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 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772868 Mulliken charges: 1 1 C 0.043026 2 C 0.043026 3 C -0.169645 4 C -0.137210 5 C -0.137210 6 C -0.169645 7 C -0.797130 8 C -0.797130 9 H 0.157526 10 H 0.151146 11 H 0.151146 12 H 0.157526 13 H 0.227135 14 H 0.227135 15 S 2.444449 16 O -0.924208 17 O -0.924198 18 H 0.227132 19 H 0.227132 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043026 2 C 0.043026 3 C -0.012119 4 C 0.013936 5 C 0.013936 6 C -0.012119 7 C -0.342864 8 C -0.342864 15 S 2.444449 16 O -0.924208 17 O -0.924198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 5.0184 Z= 0.0000 Tot= 5.0184 N-N= 3.409539918227D+02 E-N=-6.097499966447D+02 KE=-3.445632019152D+01 Symmetry A' KE=-2.210929388140D+01 Symmetry A" KE=-1.234702631012D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|CP2215|20-Mar-20 18|0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.0452307622,-1.5368581427,0.02 32914046|C,-0.0452307629,-2.9560248774,0.0232914113|C,-1.2464199859,-3 .6554155268,-0.0719920462|C,-2.4513209381,-2.9443467652,-0.16757299|C, -2.4513209374,-1.5485362543,-0.1675729966|C,-1.2464199845,-0.837467493 ,-0.0719920596|C,1.2967565188,-0.8969571249,0.1297256954|C,1.296756517 5,-3.5959258955,0.1297257082|H,-1.2517145083,-4.7438306173,-0.07241154 11|H,-3.3918975376,-3.4889402734,-0.2421851598|H,-3.3918975364,-1.0039 427458,-0.2421851716|H,-1.2517145059,0.2509475975,-0.0724115648|H,1.49 92674602,-0.2276254194,-0.732227343|H,1.4992674582,-4.2652576094,-0.73 22273238|S,2.4530333891,-2.2464415103,0.2216861116|O,3.285035873,-2.24 64415163,-0.9615242137|O,3.0875901157,-2.2464415044,1.5215110557|H,1.3 607726841,-0.2273883009,1.0126505036|H,1.3607726821,-4.2654947112,1.01 26505228||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1016452|RMSD=5.795 e-009|RMSF=5.961e-006|Dipole=-1.9681776,0.,-0.1565019|PG=CS [SG(O2S1), X(C8H8)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 16:12:08 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Cheletropic\CP2215_SO2_cheletropic_product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0452307622,-1.5368581427,0.0232914046 C,0,-0.0452307629,-2.9560248774,0.0232914113 C,0,-1.2464199859,-3.6554155268,-0.0719920462 C,0,-2.4513209381,-2.9443467652,-0.16757299 C,0,-2.4513209374,-1.5485362543,-0.1675729966 C,0,-1.2464199845,-0.837467493,-0.0719920596 C,0,1.2967565188,-0.8969571249,0.1297256954 C,0,1.2967565175,-3.5959258955,0.1297257082 H,0,-1.2517145083,-4.7438306173,-0.0724115411 H,0,-3.3918975376,-3.4889402734,-0.2421851598 H,0,-3.3918975364,-1.0039427458,-0.2421851716 H,0,-1.2517145059,0.2509475975,-0.0724115648 H,0,1.4992674602,-0.2276254194,-0.732227343 H,0,1.4992674582,-4.2652576094,-0.7322273238 S,0,2.4530333891,-2.2464415103,0.2216861116 O,0,3.285035873,-2.2464415163,-0.9615242137 O,0,3.0875901157,-2.2464415044,1.5215110557 H,0,1.3607726841,-0.2273883009,1.0126505036 H,0,1.3607726821,-4.2654947112,1.0126505228 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.132 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4235 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4445 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.132 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4235 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4445 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3998 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4115 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1887 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4683 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5388 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.993 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4683 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.993 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5388 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.3998 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4115 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1887 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5738 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2567 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.5741 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2651 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.0896 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.2651 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5738 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2567 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.5741 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2651 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.0896 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2651 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6396 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3589 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3599 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3589 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3599 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8651 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9992 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9992 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 180.0 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.999 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0009 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0083 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0085 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0254 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9909 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9923 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.9754 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -180.0 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.999 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0009 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0083 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0085 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0254 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9909 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9923 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.9754 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9999 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -180.0 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -180.0 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9999 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0118 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 114.1392 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -114.1171 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5562 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -7.4288 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 124.315 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.5801 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -124.2924 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 7.4513 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0118 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -114.1392 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 114.1171 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5562 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 7.4288 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -124.315 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.5801 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 124.2924 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -7.4513 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045231 -1.536858 0.023291 2 6 0 -0.045231 -2.956025 0.023291 3 6 0 -1.246420 -3.655416 -0.071992 4 6 0 -2.451321 -2.944347 -0.167573 5 6 0 -2.451321 -1.548536 -0.167573 6 6 0 -1.246420 -0.837467 -0.071992 7 6 0 1.296757 -0.896957 0.129726 8 6 0 1.296757 -3.595926 0.129726 9 1 0 -1.251715 -4.743831 -0.072412 10 1 0 -3.391898 -3.488940 -0.242185 11 1 0 -3.391898 -1.003943 -0.242185 12 1 0 -1.251715 0.250948 -0.072412 13 1 0 1.499267 -0.227625 -0.732227 14 1 0 1.499267 -4.265258 -0.732227 15 16 0 2.453033 -2.246442 0.221686 16 8 0 3.285036 -2.246442 -0.961524 17 8 0 3.087590 -2.246442 1.521511 18 1 0 1.360773 -0.227388 1.012651 19 1 0 1.360773 -4.265495 1.012651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419167 0.000000 3 C 2.437257 1.393227 0.000000 4 C 2.794051 2.413677 1.402334 0.000000 5 C 2.413677 2.794051 2.428963 1.395811 0.000000 6 C 1.393227 2.437257 2.817948 2.428963 1.402334 7 C 1.490547 2.460085 3.757330 4.281154 3.815891 8 C 2.460085 1.490547 2.551857 3.815891 4.281154 9 H 3.427745 2.158938 1.088428 2.164776 3.414384 10 H 3.883462 3.399214 2.158646 1.089419 2.157642 11 H 3.399214 3.883462 3.415018 2.157642 1.089419 12 H 2.158938 3.427745 3.906367 3.414384 2.164776 13 H 2.161105 3.224972 4.441222 4.827687 4.203664 14 H 3.224972 2.161105 2.889051 4.203664 4.827687 15 S 2.604648 2.604648 3.969560 4.969033 4.969033 16 O 3.544580 3.544580 4.828102 5.832943 5.832943 17 O 3.544395 3.544395 4.827847 5.832633 5.832633 18 H 2.161108 3.225079 4.441314 4.827717 4.203620 19 H 3.225079 2.161108 2.888962 4.203620 4.827717 6 7 8 9 10 6 C 0.000000 7 C 2.551857 0.000000 8 C 3.757330 2.698969 0.000000 9 H 3.906367 4.618874 2.802365 0.000000 10 H 3.415018 5.370305 4.704598 2.486756 0.000000 11 H 2.158646 4.704598 5.370305 4.312304 2.484998 12 H 1.088428 2.802365 4.618874 4.994778 4.312304 13 H 2.889051 1.109945 3.482732 5.329106 5.899136 14 H 4.441222 3.482732 1.109945 2.869197 4.976576 15 S 3.969560 1.779478 1.779478 4.477567 5.993513 16 O 4.828102 2.639165 2.639165 5.254482 6.829545 17 O 4.827847 2.639178 2.639178 5.254246 6.829216 18 H 2.888962 1.109944 3.482915 5.329231 5.899170 19 H 4.441314 3.482915 1.109944 2.869016 4.976497 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.976576 2.869197 0.000000 14 H 5.899136 5.329106 4.037632 0.000000 15 S 5.993513 4.477567 2.428011 2.428011 0.000000 16 O 6.829545 5.254482 2.705026 2.705026 1.446449 17 O 6.829216 5.254246 3.417269 3.417269 1.446446 18 H 4.976497 2.869016 1.750366 4.400928 2.428010 19 H 5.899170 5.329231 4.400928 1.750366 2.428010 16 17 18 19 16 O 0.000000 17 O 2.490873 0.000000 18 H 3.417123 2.705072 0.000000 19 H 3.417123 2.705072 4.038106 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000066 0.698651 0.709583 2 6 0 0.000066 0.698651 -0.709583 3 6 0 0.000010 1.903614 -1.408974 4 6 0 -0.000043 3.112300 -0.697905 5 6 0 -0.000043 3.112300 0.697905 6 6 0 0.000010 1.903614 1.408974 7 6 0 0.000146 -0.647550 1.349484 8 6 0 0.000146 -0.647550 -1.349484 9 1 0 0.000009 1.908925 -2.497389 10 1 0 -0.000086 4.055831 -1.242499 11 1 0 -0.000086 4.055831 1.242499 12 1 0 0.000009 1.908925 2.497389 13 1 0 0.875420 -0.781226 2.018816 14 1 0 0.875420 -0.781226 -2.018816 15 16 0 -0.000039 -1.807478 0.000000 16 8 0 1.245292 -2.543254 0.000000 17 8 0 -1.245581 -2.542890 0.000000 18 1 0 -0.874946 -0.781224 2.019053 19 1 0 -0.874946 -0.781224 -2.019053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275480 0.6758365 0.5999873 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9539918227 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Cheletropic\CP2215_SO2_cheletropic_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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) = -0.101645199282 A.U. after 2 cycles NFock= 1 Conv=0.90D-09 -V/T= 0.9971 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=1881883. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. LinEq1: Iter= 0 NonCon= 36 RMS=2.38D-01 Max=3.88D+00 NDo= 36 AX will form 36 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=4.50D-02 Max=4.87D-01 NDo= 36 LinEq1: Iter= 2 NonCon= 36 RMS=7.39D-03 Max=6.88D-02 NDo= 36 LinEq1: Iter= 3 NonCon= 36 RMS=1.65D-03 Max=1.50D-02 NDo= 36 LinEq1: Iter= 4 NonCon= 36 RMS=5.41D-04 Max=4.09D-03 NDo= 36 LinEq1: Iter= 5 NonCon= 36 RMS=1.47D-04 Max=1.28D-03 NDo= 36 LinEq1: Iter= 6 NonCon= 34 RMS=2.82D-05 Max=3.37D-04 NDo= 36 LinEq1: Iter= 7 NonCon= 29 RMS=6.93D-06 Max=7.00D-05 NDo= 36 LinEq1: Iter= 8 NonCon= 19 RMS=1.10D-06 Max=8.54D-06 NDo= 36 LinEq1: Iter= 9 NonCon= 8 RMS=1.38D-07 Max=9.66D-07 NDo= 36 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-08 Max=1.16D-07 NDo= 36 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 36 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 80.67 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 -- -1.17793 -1.11935 -1.04469 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00748 0.02410 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13357 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18792 0.19784 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32223 0.32732 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956974 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956974 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169645 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169645 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 4.797130 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797130 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842474 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848854 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842474 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.772865 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772865 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555551 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924208 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924198 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772868 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 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772868 Mulliken charges: 1 1 C 0.043026 2 C 0.043026 3 C -0.169645 4 C -0.137210 5 C -0.137210 6 C -0.169645 7 C -0.797130 8 C -0.797130 9 H 0.157526 10 H 0.151146 11 H 0.151146 12 H 0.157526 13 H 0.227135 14 H 0.227135 15 S 2.444449 16 O -0.924208 17 O -0.924198 18 H 0.227132 19 H 0.227132 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043026 2 C 0.043026 3 C -0.012119 4 C 0.013936 5 C 0.013936 6 C -0.012119 7 C -0.342864 8 C -0.342864 15 S 2.444449 16 O -0.924208 17 O -0.924198 APT charges: 1 1 C 0.143813 2 C 0.143813 3 C -0.190005 4 C -0.187213 5 C -0.187213 6 C -0.190005 7 C -1.158011 8 C -1.158011 9 H 0.187673 10 H 0.190203 11 H 0.190203 12 H 0.187673 13 H 0.270517 14 H 0.270517 15 S 3.458297 16 O -1.256612 17 O -1.256590 18 H 0.270519 19 H 0.270519 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.143813 2 C 0.143813 3 C -0.002332 4 C 0.002990 5 C 0.002990 6 C -0.002332 7 C -0.616975 8 C -0.616975 15 S 3.458297 16 O -1.256612 17 O -1.256590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 5.0184 Z= 0.0000 Tot= 5.0184 N-N= 3.409539918227D+02 E-N=-6.097499966888D+02 KE=-3.445632018080D+01 Symmetry A' KE=-2.210929387409D+01 Symmetry A" KE=-1.234702630671D+01 Exact polarizability: 44.200 -0.004 112.242 0.000 0.000 85.578 Approx polarizability: 34.355 -0.004 83.321 0.000 0.000 76.631 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5065 -1.0937 -0.2223 -0.0094 0.4121 0.7575 Low frequencies --- 51.5841 127.8629 230.4208 Diagonal vibrational polarizability: 100.3526533 45.6453354 41.5343934 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 -- 51.5841 127.8629 230.4208 Red. masses -- 5.0466 3.8458 3.5026 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 6.9440 0.0000 11.8049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 0.00 0.00 2 6 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 3 6 0.03 0.00 0.00 0.22 0.00 0.00 0.16 0.00 0.00 4 6 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 5 6 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 6 6 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 7 6 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 8 6 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 9 1 0.03 0.00 0.00 0.39 0.00 0.00 0.27 0.00 0.00 10 1 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 0.00 0.00 11 1 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 0.00 0.00 12 1 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 0.00 0.00 13 1 -0.33 -0.01 0.14 0.23 0.07 -0.13 -0.19 -0.15 0.13 14 1 -0.33 -0.01 -0.14 -0.23 -0.07 -0.13 -0.19 -0.15 -0.13 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 16 8 0.13 0.23 0.00 0.00 0.00 -0.18 -0.01 0.08 0.00 17 8 0.13 -0.23 0.00 0.00 0.00 0.18 -0.01 -0.08 0.00 18 1 -0.33 0.01 -0.14 0.23 -0.07 0.13 -0.19 0.15 -0.13 19 1 -0.33 0.01 0.14 -0.23 0.07 0.13 -0.19 0.15 0.13 4 5 6 A" A' A" Frequencies -- 263.4132 298.7445 299.2888 Red. masses -- 3.2579 10.8266 5.8766 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0000 13.8221 19.6862 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.17 -0.01 0.00 0.03 0.25 2 6 -0.03 0.00 0.00 0.00 0.17 0.01 0.00 -0.03 0.25 3 6 0.02 0.00 0.00 0.00 0.21 0.03 0.00 -0.16 0.04 4 6 0.04 0.00 0.00 0.00 0.24 0.00 0.00 -0.07 -0.16 5 6 -0.04 0.00 0.00 0.00 0.24 0.00 0.00 0.07 -0.16 6 6 -0.02 0.00 0.00 0.00 0.21 -0.03 0.00 0.16 0.04 7 6 0.18 0.00 0.00 0.00 0.08 -0.12 0.00 -0.05 0.16 8 6 -0.18 0.00 0.00 0.00 0.08 0.12 0.00 0.05 0.16 9 1 0.03 0.00 0.00 0.00 0.21 0.03 0.00 -0.37 0.04 10 1 0.09 0.00 0.00 0.00 0.22 -0.02 0.00 -0.14 -0.28 11 1 -0.09 0.00 0.00 0.00 0.22 0.02 0.00 0.14 -0.28 12 1 -0.03 0.00 0.00 0.00 0.21 -0.03 0.00 0.37 0.04 13 1 0.38 0.03 -0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 14 1 -0.38 -0.03 -0.24 0.00 0.10 0.11 0.00 0.10 0.13 15 16 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 16 8 0.00 0.00 0.22 -0.16 -0.42 0.00 0.00 0.00 -0.23 17 8 0.00 0.00 -0.22 0.16 -0.42 0.00 0.00 0.00 -0.23 18 1 0.38 -0.03 0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 19 1 -0.38 0.03 0.24 0.00 0.10 0.11 0.00 0.10 0.13 7 8 9 A' A' A" Frequencies -- 324.9463 404.0061 450.0247 Red. masses -- 2.6821 2.5577 6.7349 Frc consts -- 0.1669 0.2460 0.8036 IR Inten -- 7.3934 14.1430 154.1366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.20 0.00 0.00 0.00 -0.02 -0.18 2 6 0.01 0.00 0.00 0.20 0.00 0.00 0.00 0.02 -0.18 3 6 -0.01 0.00 0.00 -0.17 0.00 0.00 0.00 0.11 -0.08 4 6 0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.05 0.05 5 6 0.01 0.00 0.00 0.05 0.00 0.00 0.00 -0.05 0.05 6 6 -0.01 0.00 0.00 -0.17 0.00 0.00 0.00 -0.11 -0.08 7 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.13 8 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.13 9 1 -0.03 0.00 0.00 -0.57 0.00 0.00 0.00 0.23 -0.08 10 1 0.04 0.00 0.00 0.12 0.00 0.00 0.00 0.11 0.15 11 1 0.04 0.00 0.00 0.12 0.00 0.00 0.00 -0.11 0.15 12 1 -0.03 0.00 0.00 -0.57 0.00 0.00 0.00 -0.23 -0.08 13 1 0.36 -0.01 -0.30 -0.12 -0.13 0.12 0.00 0.30 0.17 14 1 0.36 -0.01 0.30 -0.12 -0.13 -0.12 0.00 -0.30 0.17 15 16 -0.12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.27 16 8 -0.02 0.17 0.00 -0.01 0.02 0.00 0.00 0.00 -0.23 17 8 -0.02 -0.17 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.23 18 1 0.36 0.01 0.30 -0.12 0.13 -0.12 0.00 0.30 0.17 19 1 0.36 0.01 -0.30 -0.12 0.13 0.12 0.00 -0.30 0.17 10 11 12 A" A' A" Frequencies -- 454.9703 495.8793 535.1907 Red. masses -- 2.3523 12.6012 6.0898 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 138.0087 1.5841 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.00 0.01 0.01 0.00 0.22 -0.05 2 6 -0.13 0.00 0.00 0.00 0.01 -0.01 0.00 -0.22 -0.05 3 6 -0.09 0.00 0.00 0.00 -0.13 -0.16 0.00 -0.18 0.10 4 6 0.19 0.00 0.00 0.00 -0.25 0.00 0.00 -0.20 0.17 5 6 -0.19 0.00 0.00 0.00 -0.25 0.00 0.00 0.20 0.17 6 6 0.09 0.00 0.00 0.00 -0.13 0.16 0.00 0.18 0.10 7 6 0.00 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 8 6 0.00 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 9 1 -0.20 0.00 0.00 0.00 -0.14 -0.15 0.00 -0.04 0.10 10 1 0.56 0.00 0.00 0.00 -0.19 0.09 0.00 -0.28 0.00 11 1 -0.56 0.00 0.00 0.00 -0.19 -0.09 0.00 0.28 0.00 12 1 0.20 0.00 0.00 0.00 -0.14 0.15 0.00 0.04 0.10 13 1 -0.13 -0.10 0.13 -0.02 0.09 0.15 0.01 0.27 -0.12 14 1 0.13 0.10 0.13 -0.02 0.09 -0.15 -0.01 -0.27 -0.12 15 16 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 -0.36 -0.17 0.00 0.00 0.00 -0.06 17 8 0.00 0.00 0.00 0.36 -0.17 0.00 0.00 0.00 -0.06 18 1 -0.13 0.10 -0.13 0.02 0.09 0.15 -0.01 0.27 -0.12 19 1 0.13 -0.10 -0.13 0.02 0.09 -0.15 0.01 -0.27 -0.12 13 14 15 A' A" A' Frequencies -- 586.9494 637.9595 796.5477 Red. masses -- 6.5186 2.5558 1.1838 Frc consts -- 1.3231 0.6129 0.4425 IR Inten -- 18.4470 0.0000 43.9376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.18 0.00 0.23 0.00 0.00 -0.02 0.00 0.00 2 6 0.00 -0.18 0.00 -0.23 0.00 0.00 -0.02 0.00 0.00 3 6 0.00 0.00 0.31 0.10 0.00 0.00 0.05 0.00 0.00 4 6 0.00 0.20 0.02 -0.08 0.00 0.00 0.06 0.00 0.00 5 6 0.00 0.20 -0.02 0.08 0.00 0.00 0.06 0.00 0.00 6 6 0.00 0.00 -0.31 -0.10 0.00 0.00 0.05 0.00 0.00 7 6 0.00 -0.11 0.20 0.06 0.00 0.00 -0.04 0.00 0.00 8 6 0.00 -0.11 -0.20 -0.06 0.00 0.00 -0.04 0.00 0.00 9 1 0.00 0.01 0.29 0.41 0.00 0.00 -0.39 0.00 0.00 10 1 0.00 0.08 -0.17 -0.23 0.00 0.00 -0.56 0.00 0.00 11 1 0.00 0.08 0.17 0.23 0.00 0.00 -0.56 0.00 0.00 12 1 0.00 0.01 -0.29 -0.41 0.00 0.00 -0.39 0.00 0.00 13 1 -0.02 -0.16 0.21 -0.15 -0.18 0.22 0.06 0.06 -0.09 14 1 -0.02 -0.16 -0.21 0.15 0.18 0.22 0.06 0.06 0.09 15 16 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.09 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 17 8 0.09 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 18 1 0.02 -0.16 0.21 -0.15 0.18 -0.22 0.06 -0.06 0.09 19 1 0.02 -0.16 -0.21 0.15 -0.18 -0.22 0.06 -0.06 -0.09 16 17 18 A' A" A" Frequencies -- 797.9484 824.6005 850.1023 Red. masses -- 4.5346 5.8579 6.3761 Frc consts -- 1.7011 2.3468 2.7148 IR Inten -- 40.0592 15.4396 198.9859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 2 6 0.00 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 3 6 0.00 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 4 6 0.00 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 5 6 0.00 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 6 6 0.00 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 7 6 0.00 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 8 6 0.00 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 9 1 0.00 0.04 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 10 1 0.00 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 11 1 0.00 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 12 1 0.00 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 13 1 -0.02 0.26 0.32 0.02 0.20 -0.13 -0.03 0.25 0.27 14 1 -0.02 0.26 -0.32 -0.02 -0.20 -0.13 0.03 -0.25 0.27 15 16 0.00 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 16 8 0.07 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 17 8 -0.07 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 18 1 0.02 0.26 0.32 -0.02 0.20 -0.13 0.03 0.25 0.27 19 1 0.02 0.26 -0.32 0.02 -0.20 -0.13 -0.03 -0.25 0.27 19 20 21 A" A' A' Frequencies -- 874.6388 885.0828 900.2081 Red. masses -- 1.4866 2.9394 1.8409 Frc consts -- 0.6700 1.3567 0.8789 IR Inten -- 0.0000 9.9449 60.1105 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 -0.03 -0.11 -0.05 0.00 0.00 2 6 -0.06 0.00 0.00 0.00 -0.03 0.11 -0.05 0.00 0.00 3 6 -0.06 0.00 0.00 0.00 -0.08 0.17 -0.02 0.00 0.00 4 6 -0.03 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 5 6 0.03 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 6 6 0.06 0.00 0.00 0.00 -0.08 -0.17 -0.02 0.00 0.00 7 6 -0.12 0.00 0.00 0.00 0.17 -0.08 0.15 0.00 0.00 8 6 0.12 0.00 0.00 0.00 0.17 0.08 0.15 0.00 0.00 9 1 0.42 0.00 0.00 0.00 -0.26 0.16 0.07 0.00 0.00 10 1 0.18 0.00 0.00 0.00 -0.13 -0.10 -0.29 0.00 0.00 11 1 -0.18 0.00 0.00 0.00 -0.13 0.10 -0.29 0.00 0.00 12 1 -0.42 0.00 0.00 0.00 -0.26 -0.16 0.07 0.00 0.00 13 1 0.16 -0.06 -0.32 0.03 0.37 -0.08 -0.18 0.06 0.39 14 1 -0.16 0.06 -0.32 0.03 0.37 0.08 -0.18 0.06 -0.39 15 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.06 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 -0.06 0.00 18 1 0.16 0.07 0.32 -0.03 0.37 -0.08 -0.18 -0.06 -0.39 19 1 -0.16 -0.07 0.32 -0.03 0.37 0.08 -0.18 -0.06 0.39 22 23 24 A" A' A" Frequencies -- 913.2380 956.4847 983.6272 Red. masses -- 1.4438 1.4839 1.6451 Frc consts -- 0.7094 0.7999 0.9378 IR Inten -- 0.0000 1.8429 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 2 6 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 3 6 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 4 6 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 5 6 0.05 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 6 6 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 7 6 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 8 6 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 9 1 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 0.00 0.00 10 1 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 0.00 0.00 11 1 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 0.00 0.00 12 1 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 0.00 0.00 13 1 -0.09 0.16 0.21 0.03 -0.17 -0.10 0.00 -0.07 -0.02 14 1 0.09 -0.16 0.21 0.03 -0.17 0.10 0.00 0.07 -0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 18 1 -0.09 -0.16 -0.21 0.03 0.17 0.10 0.00 0.07 0.02 19 1 0.09 0.16 -0.21 0.03 0.17 -0.10 0.00 -0.07 0.02 25 26 27 A' A' A" Frequencies -- 1028.4499 1036.0722 1052.4119 Red. masses -- 15.6020 1.2136 1.1907 Frc consts -- 9.7229 0.7676 0.7770 IR Inten -- 428.3586 94.2166 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.05 0.06 0.00 0.00 -0.08 0.00 0.00 2 6 0.00 0.03 -0.05 0.06 0.00 0.00 0.08 0.00 0.00 3 6 0.00 -0.08 0.04 -0.03 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 0.01 0.06 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.08 -0.04 -0.03 0.00 0.00 0.02 0.00 0.00 7 6 0.00 0.03 -0.03 -0.04 0.00 0.00 0.04 0.00 0.00 8 6 0.00 0.03 0.03 -0.04 0.00 0.00 -0.04 0.00 0.00 9 1 0.00 0.03 0.04 0.16 0.00 0.00 0.08 0.00 0.00 10 1 0.00 -0.10 -0.14 -0.02 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.10 0.14 -0.02 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.03 -0.04 0.16 0.00 0.00 -0.08 0.00 0.00 13 1 -0.05 -0.11 0.07 0.05 0.48 0.00 -0.04 -0.49 -0.02 14 1 -0.05 -0.11 -0.07 0.05 0.48 0.00 0.04 0.49 -0.02 15 16 0.00 0.35 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.50 -0.32 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 17 8 -0.50 -0.32 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 18 1 0.05 -0.11 0.07 0.05 -0.48 0.00 -0.04 0.49 0.02 19 1 0.05 -0.11 -0.07 0.05 -0.48 0.00 0.04 -0.49 0.02 28 29 30 A' A' A" Frequencies -- 1076.2615 1136.9235 1146.4511 Red. masses -- 3.4482 1.4860 1.5242 Frc consts -- 2.3533 1.1317 1.1804 IR Inten -- 73.4054 16.4732 9.9393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 2 6 0.00 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 3 6 0.00 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 4 6 0.00 0.06 0.18 0.00 -0.10 0.05 0.00 0.01 0.03 5 6 0.00 0.06 -0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 6 6 0.00 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 7 6 0.00 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 8 6 0.00 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 9 1 0.00 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 10 1 0.00 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 11 1 0.00 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 12 1 0.00 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 13 1 0.01 0.00 -0.03 -0.01 0.03 0.01 0.05 0.08 -0.08 14 1 0.01 0.00 0.03 -0.01 0.03 -0.01 -0.05 -0.08 -0.08 15 16 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 16 8 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.03 0.01 0.03 0.01 -0.05 0.08 -0.08 19 1 -0.01 0.00 0.03 0.01 0.03 -0.01 0.05 -0.08 -0.08 31 32 33 A' A" A' Frequencies -- 1185.7043 1204.2379 1209.1240 Red. masses -- 6.3940 1.1304 1.1624 Frc consts -- 5.2963 0.9658 1.0012 IR Inten -- 648.4243 128.9432 29.7815 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 7 6 -0.07 0.00 0.00 0.00 0.04 0.06 0.00 -0.05 -0.06 8 6 -0.07 0.00 0.00 0.00 -0.04 0.06 0.00 -0.05 0.06 9 1 0.01 0.00 0.00 0.00 0.24 -0.01 0.00 0.11 -0.01 10 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.16 11 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.16 12 1 0.01 0.00 0.00 0.00 -0.24 -0.01 0.00 0.11 0.01 13 1 0.09 -0.33 -0.26 0.26 -0.18 -0.34 -0.27 0.19 0.35 14 1 0.09 -0.33 0.26 -0.26 0.18 -0.34 -0.27 0.19 -0.35 15 16 0.30 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.26 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.33 0.26 -0.26 -0.18 -0.34 0.27 0.19 0.35 19 1 0.09 0.33 -0.26 0.26 0.18 -0.34 0.27 0.19 -0.35 34 35 36 A" A' A' Frequencies -- 1219.2415 1232.4295 1246.4767 Red. masses -- 1.1973 1.2288 1.3705 Frc consts -- 1.0487 1.0997 1.2546 IR Inten -- 60.0890 116.0514 286.6581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.03 0.00 0.02 0.03 0.00 0.03 -0.03 2 6 0.00 0.07 0.03 0.00 0.02 -0.03 0.00 0.03 0.03 3 6 0.00 0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 4 6 0.00 -0.02 0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 5 6 0.00 0.02 0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 6 6 0.00 -0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 7 6 0.00 -0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 8 6 0.00 0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 9 1 0.00 -0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 10 1 0.00 -0.15 -0.22 0.00 0.25 0.44 0.00 -0.21 -0.26 11 1 0.00 0.15 -0.22 0.00 0.25 -0.44 0.00 -0.21 0.26 12 1 0.00 0.05 0.00 0.00 -0.31 -0.02 0.00 0.05 -0.04 13 1 0.18 0.40 -0.14 -0.16 -0.14 0.16 -0.15 -0.39 0.09 14 1 -0.18 -0.40 -0.14 -0.16 -0.14 -0.16 -0.15 -0.39 -0.09 15 16 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.18 0.40 -0.14 0.16 -0.14 0.16 0.15 -0.39 0.09 19 1 0.18 -0.40 -0.14 0.16 -0.14 -0.16 0.15 -0.39 -0.09 37 38 39 A" A" A' Frequencies -- 1256.1020 1288.6323 1374.3269 Red. masses -- 1.9387 1.5777 3.9678 Frc consts -- 1.8022 1.5436 4.4155 IR Inten -- 61.8150 0.9994 56.1553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 2 6 0.00 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 3 6 0.00 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 4 6 0.00 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 5 6 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 6 6 0.00 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 7 6 0.00 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 8 6 0.00 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 9 1 0.00 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 10 1 0.00 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 11 1 0.00 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 12 1 0.00 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 13 1 -0.13 0.03 0.11 -0.02 -0.22 -0.04 0.04 0.15 0.04 14 1 0.13 -0.03 0.11 0.02 0.22 -0.04 0.04 0.15 -0.04 15 16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 18 1 0.13 0.03 0.11 0.02 -0.22 -0.04 -0.04 0.15 0.04 19 1 -0.13 -0.03 0.11 -0.02 0.22 -0.04 -0.04 0.15 -0.04 40 41 42 A" A' A' Frequencies -- 1498.3827 1519.2452 1642.0201 Red. masses -- 5.1520 5.5944 10.3489 Frc consts -- 6.8150 7.6078 16.4400 IR Inten -- 6.8920 75.9269 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 2 6 0.00 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 3 6 0.00 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.07 -0.21 4 6 0.00 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 5 6 0.00 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 6 6 0.00 0.07 -0.19 0.00 0.23 0.01 0.00 0.07 0.21 7 6 0.00 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 8 6 0.00 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 9 1 0.00 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 10 1 0.00 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 11 1 0.00 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 12 1 0.00 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 13 1 -0.01 0.05 0.03 0.02 0.13 -0.02 -0.02 -0.09 -0.02 14 1 0.01 -0.05 0.03 0.02 0.13 0.02 -0.02 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.05 0.03 -0.02 0.13 -0.02 0.02 -0.09 -0.02 19 1 -0.01 -0.05 0.03 -0.02 0.13 0.02 0.02 -0.09 0.02 43 44 45 A" A" A' Frequencies -- 1659.9884 2657.8290 2659.1328 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4273 4.5119 4.5217 IR Inten -- 2.9060 0.0000 325.0800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.05 0.01 -0.06 0.00 0.00 0.06 0.00 0.00 8 6 0.00 0.05 0.01 0.06 0.00 0.00 0.06 0.00 0.00 9 1 0.00 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.03 0.02 0.38 -0.07 0.32 -0.38 0.07 -0.32 14 1 0.03 -0.03 0.02 -0.38 0.07 0.32 -0.38 0.07 0.32 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.03 0.02 0.38 0.07 -0.32 -0.38 -0.07 0.32 19 1 -0.03 -0.03 0.02 -0.38 -0.07 -0.32 -0.38 -0.07 -0.32 46 47 48 A" A' A" Frequencies -- 2740.0450 2745.4050 2747.2005 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6440 4.6768 4.7538 IR Inten -- 257.5743 24.6655 4.0454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 6 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 7 6 0.00 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 8 6 0.00 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 9 1 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 10 1 0.00 0.06 -0.03 0.00 0.02 -0.01 0.00 0.55 -0.32 11 1 0.00 -0.06 -0.03 0.00 0.02 0.01 0.00 -0.55 -0.32 12 1 0.00 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 13 1 -0.39 0.06 -0.29 -0.38 0.06 -0.29 0.06 -0.01 0.05 14 1 0.39 -0.06 -0.29 -0.38 0.06 0.29 -0.06 0.01 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.39 0.06 -0.29 0.38 0.06 -0.29 -0.06 -0.01 0.05 19 1 -0.39 -0.06 -0.29 0.38 0.06 0.29 0.06 0.01 0.05 49 50 51 A' A" A' Frequencies -- 2753.8312 2758.2979 2767.5509 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8064 4.8661 IR Inten -- 88.8108 329.3989 80.9057 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 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 5 6 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 6 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 7 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 8 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 1 0.00 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 10 1 0.00 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 11 1 0.00 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 12 1 0.00 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 13 1 -0.06 0.01 -0.05 0.05 -0.01 0.04 -0.08 0.01 -0.06 14 1 -0.06 0.01 0.05 -0.05 0.01 0.04 -0.08 0.01 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.01 -0.05 -0.05 -0.01 0.04 0.08 0.01 -0.06 19 1 0.06 0.01 0.05 0.05 0.01 0.04 0.08 0.01 0.06 ------------------- - 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 714.028452670.381433007.96559 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52755 0.67584 0.59999 Zero-point vibrational energy 357596.7 (Joules/Mol) 85.46765 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.22 183.97 331.52 378.99 429.83 (Kelvin) 430.61 467.52 581.27 647.48 654.60 713.46 770.02 844.49 917.88 1146.05 1148.07 1186.41 1223.11 1258.41 1273.44 1295.20 1313.94 1376.17 1415.22 1479.71 1490.67 1514.18 1548.50 1635.78 1649.49 1705.96 1732.63 1739.66 1754.21 1773.19 1793.40 1807.25 1854.05 1977.35 2155.84 2185.85 2362.50 2388.35 3824.02 3825.89 3942.31 3950.02 3952.60 3962.14 3968.57 3981.88 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101644 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.729 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.034 22.335 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176691D-46 -46.752786 -107.652269 Total V=0 0.785892D+16 15.895363 36.600426 Vib (Bot) 0.240753D-60 -60.618428 -139.579088 Vib (Bot) 1 0.400687D+01 0.602805 1.388010 Vib (Bot) 2 0.159525D+01 0.202830 0.467033 Vib (Bot) 3 0.854620D+00 -0.068227 -0.157099 Vib (Bot) 4 0.736121D+00 -0.133051 -0.306361 Vib (Bot) 5 0.637036D+00 -0.195836 -0.450929 Vib (Bot) 6 0.635683D+00 -0.196759 -0.453055 Vib (Bot) 7 0.576784D+00 -0.238987 -0.550288 Vib (Bot) 8 0.439875D+00 -0.356671 -0.821264 Vib (Bot) 9 0.381054D+00 -0.419013 -0.964813 Vib (Bot) 10 0.375395D+00 -0.425511 -0.979776 Vib (Bot) 11 0.332648D+00 -0.478015 -1.100671 Vib (Bot) 12 0.297379D+00 -0.526689 -1.212747 Vib (Bot) 13 0.257808D+00 -0.588703 -1.355540 Vib (V=0) 0.107083D+03 2.029722 4.673607 Vib (V=0) 1 0.453795D+01 0.656859 1.512474 Vib (V=0) 2 0.217178D+01 0.336815 0.775545 Vib (V=0) 3 0.149014D+01 0.173227 0.398869 Vib (V=0) 4 0.138987D+01 0.142975 0.329212 Vib (V=0) 5 0.130982D+01 0.117213 0.269893 Vib (V=0) 6 0.130876D+01 0.116860 0.269080 Vib (V=0) 7 0.126333D+01 0.101518 0.233754 Vib (V=0) 8 0.116595D+01 0.066680 0.153537 Vib (V=0) 9 0.112865D+01 0.052560 0.121023 Vib (V=0) 10 0.112524D+01 0.051244 0.117994 Vib (V=0) 11 0.110055D+01 0.041608 0.095806 Vib (V=0) 12 0.108175D+01 0.034127 0.078581 Vib (V=0) 13 0.106255D+01 0.026350 0.060674 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857289D+06 5.933127 13.661530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006963 0.000012103 -0.000002170 2 6 -0.000006963 -0.000012103 -0.000002170 3 6 0.000000728 0.000002799 0.000000120 4 6 0.000001406 0.000009477 0.000000322 5 6 0.000001406 -0.000009477 0.000000322 6 6 0.000000728 -0.000002799 0.000000120 7 6 0.000000066 0.000017089 0.000002873 8 6 0.000000066 -0.000017089 0.000002873 9 1 -0.000000472 0.000000871 -0.000000037 10 1 0.000000283 0.000000576 0.000000010 11 1 0.000000283 -0.000000576 0.000000010 12 1 -0.000000472 -0.000000871 -0.000000037 13 1 -0.000002163 -0.000003056 0.000002950 14 1 -0.000002163 0.000003056 0.000002950 15 16 0.000026331 0.000000000 -0.000001789 16 8 -0.000004141 0.000000000 0.000001264 17 8 -0.000004187 0.000000000 -0.000001271 18 1 -0.000001887 -0.000002746 -0.000003170 19 1 -0.000001887 0.000002746 -0.000003170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026331 RMS 0.000005961 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013354 RMS 0.000002744 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06599 0.07698 0.07738 Eigenvalues --- 0.08942 0.09143 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16737 0.21593 0.22426 0.24284 0.25032 Eigenvalues --- 0.25134 0.26293 0.26405 0.27467 0.28071 Eigenvalues --- 0.28309 0.28532 0.36961 0.39099 0.46344 Eigenvalues --- 0.46739 0.51634 0.52343 0.53743 0.54467 Eigenvalues --- 0.68758 Angle between quadratic step and forces= 80.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011626 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.85D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68184 0.00001 0.00000 0.00003 0.00003 2.68187 R2 2.63282 0.00000 0.00000 -0.00002 -0.00002 2.63280 R3 2.81673 0.00001 0.00000 0.00001 0.00001 2.81674 R4 2.63282 0.00000 0.00000 -0.00002 -0.00002 2.63280 R5 2.81673 0.00001 0.00000 0.00001 0.00001 2.81674 R6 2.65003 0.00000 0.00000 0.00001 0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63770 -0.00001 0.00000 -0.00003 -0.00003 2.63767 R9 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65003 0.00000 0.00000 0.00001 0.00001 2.65004 R11 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R14 3.36273 0.00001 0.00000 0.00006 0.00006 3.36278 R15 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R16 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R17 3.36273 0.00001 0.00000 0.00006 0.00006 3.36278 R18 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R19 2.73339 0.00000 0.00000 -0.00002 -0.00002 2.73338 R20 2.73339 0.00000 0.00000 -0.00001 -0.00001 2.73338 A1 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A2 2.01452 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A5 2.01452 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A7 2.08392 0.00000 0.00000 0.00001 0.00001 2.08393 A8 2.10158 0.00000 0.00000 0.00001 0.00001 2.10158 A9 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08635 0.00000 0.00000 -0.00001 -0.00001 2.08634 A12 2.09427 0.00000 0.00000 0.00001 0.00001 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09427 0.00000 0.00000 0.00001 0.00001 2.09428 A15 2.08635 0.00000 0.00000 -0.00001 -0.00001 2.08634 A16 2.08392 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10158 0.00000 0.00000 0.00001 0.00001 2.10158 A18 2.09769 0.00000 0.00000 -0.00001 -0.00001 2.09768 A19 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94732 A20 1.83708 0.00000 0.00000 0.00000 0.00000 1.83707 A21 1.94734 0.00000 0.00000 -0.00002 -0.00002 1.94732 A22 1.95940 0.00000 0.00000 0.00000 0.00000 1.95940 A23 1.81671 0.00000 0.00000 0.00003 0.00003 1.81673 A24 1.95940 0.00000 0.00000 0.00000 0.00000 1.95940 A25 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94732 A26 1.83708 0.00000 0.00000 0.00000 0.00000 1.83707 A27 1.94734 0.00000 0.00000 -0.00002 -0.00002 1.94732 A28 1.95940 0.00000 0.00000 0.00000 0.00000 1.95940 A29 1.81671 0.00000 0.00000 0.00003 0.00003 1.81673 A30 1.95940 0.00000 0.00000 0.00000 0.00000 1.95940 A31 1.72159 0.00000 0.00000 -0.00001 -0.00001 1.72158 A32 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A33 1.90869 0.00000 0.00000 -0.00002 -0.00002 1.90867 A34 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A35 1.90869 0.00000 0.00000 -0.00002 -0.00002 1.90867 A36 2.07459 0.00000 0.00000 0.00004 0.00004 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D8 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D9 2.12945 0.00000 0.00000 0.00014 0.00014 2.12959 D10 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D11 -2.12974 0.00000 0.00000 0.00016 0.00016 -2.12959 D12 -1.01213 0.00000 0.00000 0.00013 0.00013 -1.01201 D13 3.14146 0.00000 0.00000 0.00013 0.00013 3.14159 D14 1.01186 0.00000 0.00000 0.00014 0.00014 1.01201 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D18 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D19 -2.12945 0.00000 0.00000 -0.00014 -0.00014 -2.12959 D20 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D21 2.12974 0.00000 0.00000 -0.00016 -0.00016 2.12959 D22 1.01213 0.00000 0.00000 -0.00013 -0.00013 1.01201 D23 -3.14146 0.00000 0.00000 -0.00013 -0.00013 -3.14159 D24 -1.01186 0.00000 0.00000 -0.00014 -0.00014 -1.01201 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D38 1.99211 0.00000 0.00000 -0.00021 -0.00021 1.99189 D39 -1.99172 0.00000 0.00000 -0.00018 -0.00018 -1.99189 D40 -2.12156 0.00000 0.00000 -0.00019 -0.00019 -2.12175 D41 -0.12966 0.00000 0.00000 -0.00020 -0.00020 -0.12985 D42 2.16971 0.00000 0.00000 -0.00016 -0.00016 2.16954 D43 2.12197 0.00000 0.00000 -0.00023 -0.00023 2.12175 D44 -2.16931 0.00000 0.00000 -0.00023 -0.00023 -2.16954 D45 0.13005 0.00000 0.00000 -0.00020 -0.00020 0.12985 D46 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D47 -1.99211 0.00000 0.00000 0.00021 0.00021 -1.99189 D48 1.99172 0.00000 0.00000 0.00018 0.00018 1.99189 D49 2.12156 0.00000 0.00000 0.00019 0.00019 2.12175 D50 0.12966 0.00000 0.00000 0.00020 0.00020 0.12985 D51 -2.16971 0.00000 0.00000 0.00016 0.00016 -2.16954 D52 -2.12197 0.00000 0.00000 0.00023 0.00023 -2.12175 D53 2.16931 0.00000 0.00000 0.00023 0.00023 2.16954 D54 -0.13005 0.00000 0.00000 0.00020 0.00020 -0.12985 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000468 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-2.315667D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.132 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4235 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4445 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.132 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4235 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4445 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3998 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4115 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1887 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4683 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5388 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.993 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4683 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.993 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5388 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3998 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4115 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1887 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5738 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2567 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5741 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2651 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0896 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2651 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5738 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2567 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5741 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2651 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0896 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2651 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6396 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3589 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3599 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3589 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3599 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8651 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0008 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0008 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.001 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0009 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0083 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0085 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0254 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9909 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9923 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9754 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.001 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0009 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0083 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0085 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0254 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9909 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9923 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9754 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -180.0001 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0001 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0118 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1392 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1171 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5562 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4288 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.315 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5801 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -124.2924 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 7.4513 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0118 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1392 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1171 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5562 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4288 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.315 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5801 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 124.2924 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 16:12:12 2018.