Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10188. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Produc t Opt Chel.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 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; 1/14=-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 -3.15285 0.69788 -0.24308 C -1.94603 1.40904 -0.17538 C -0.74318 0.70965 -0.10552 C -0.74318 -0.70965 -0.10552 C -1.94603 -1.40904 -0.17539 C -3.15285 -0.69788 -0.24308 H -4.09497 1.24248 -0.29502 H -1.95142 2.49745 -0.1754 H -1.95142 -2.49745 -0.17542 H -4.09497 -1.24248 -0.29503 O 2.66761 0.00001 -0.95332 S 1.74743 0. 0.16294 O 2.28054 -0.00001 1.50743 C 0.60045 -1.34891 -0.01612 H 0.65726 -2.06479 0.83007 H 0.81709 -1.96973 -0.91037 C 0.60045 1.34891 -0.01611 H 0.81709 1.96974 -0.91036 H 0.65725 2.06478 0.83009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 estimate D2E/DX2 ! ! R2 R(1,6) 1.3958 estimate D2E/DX2 ! ! R3 R(1,7) 1.0894 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4193 estimate D2E/DX2 ! ! R7 R(3,17) 1.4906 estimate D2E/DX2 ! ! R8 R(4,5) 1.3932 estimate D2E/DX2 ! ! R9 R(4,14) 1.4906 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,9) 1.0884 estimate D2E/DX2 ! ! R12 R(6,10) 1.0894 estimate D2E/DX2 ! ! R13 R(11,12) 1.4466 estimate D2E/DX2 ! ! R14 R(12,13) 1.4463 estimate D2E/DX2 ! ! R15 R(12,14) 1.7797 estimate D2E/DX2 ! ! R16 R(12,17) 1.7797 estimate D2E/DX2 ! ! R17 R(14,15) 1.1098 estimate D2E/DX2 ! ! R18 R(14,16) 1.11 estimate D2E/DX2 ! ! R19 R(17,18) 1.11 estimate D2E/DX2 ! ! R20 R(17,19) 1.1098 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4709 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.5365 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9927 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.3952 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.1876 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.4171 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1338 estimate D2E/DX2 ! ! A8 A(2,3,17) 124.4695 estimate D2E/DX2 ! ! A9 A(4,3,17) 115.3947 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1338 estimate D2E/DX2 ! ! A11 A(3,4,14) 115.3948 estimate D2E/DX2 ! ! A12 A(5,4,14) 124.4695 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.3952 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.4171 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.1876 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4709 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.9926 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.5365 estimate D2E/DX2 ! ! A19 A(11,12,13) 118.8707 estimate D2E/DX2 ! ! A20 A(11,12,14) 109.4097 estimate D2E/DX2 ! ! A21 A(11,12,17) 109.4096 estimate D2E/DX2 ! ! A22 A(13,12,14) 109.3346 estimate D2E/DX2 ! ! A23 A(13,12,17) 109.3346 estimate D2E/DX2 ! ! A24 A(14,12,17) 98.5692 estimate D2E/DX2 ! ! A25 A(4,14,12) 105.184 estimate D2E/DX2 ! ! A26 A(4,14,15) 111.6224 estimate D2E/DX2 ! ! A27 A(4,14,16) 111.5595 estimate D2E/DX2 ! ! A28 A(12,14,15) 112.2848 estimate D2E/DX2 ! ! A29 A(12,14,16) 112.2846 estimate D2E/DX2 ! ! A30 A(15,14,16) 104.0929 estimate D2E/DX2 ! ! A31 A(3,17,12) 105.184 estimate D2E/DX2 ! ! A32 A(3,17,18) 111.5595 estimate D2E/DX2 ! ! A33 A(3,17,19) 111.6224 estimate D2E/DX2 ! ! A34 A(12,17,18) 112.2846 estimate D2E/DX2 ! ! A35 A(12,17,19) 112.2848 estimate D2E/DX2 ! ! A36 A(18,17,19) 104.0929 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1128 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9833 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.8327 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0378 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9452 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9453 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1125 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -179.3586 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.9826 estimate D2E/DX2 ! ! D12 D(8,2,3,17) 0.5115 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -179.5172 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 179.5173 estimate D2E/DX2 ! ! D16 D(17,3,4,14) 0.0001 estimate D2E/DX2 ! ! D17 D(2,3,17,12) 176.0722 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -61.9417 estimate D2E/DX2 ! ! D19 D(2,3,17,19) 54.0502 estimate D2E/DX2 ! ! D20 D(4,3,17,12) -3.4214 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 118.5647 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -125.4434 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.1125 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.9825 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 179.3585 estimate D2E/DX2 ! ! D26 D(14,4,5,9) -0.5115 estimate D2E/DX2 ! ! D27 D(3,4,14,12) 3.4213 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 125.4434 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -118.5647 estimate D2E/DX2 ! ! D30 D(5,4,14,12) -176.0722 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -54.0502 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 61.9417 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1128 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.8326 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.9832 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0377 estimate D2E/DX2 ! ! D37 D(11,12,14,4) -118.909 estimate D2E/DX2 ! ! D38 D(11,12,14,15) 119.4994 estimate D2E/DX2 ! ! D39 D(11,12,14,16) 2.6055 estimate D2E/DX2 ! ! D40 D(13,12,14,4) 109.3199 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -12.2716 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -129.1655 estimate D2E/DX2 ! ! D43 D(17,12,14,4) -4.7409 estimate D2E/DX2 ! ! D44 D(17,12,14,15) -126.3324 estimate D2E/DX2 ! ! D45 D(17,12,14,16) 116.7737 estimate D2E/DX2 ! ! D46 D(11,12,17,3) 118.9091 estimate D2E/DX2 ! ! D47 D(11,12,17,18) -2.6055 estimate D2E/DX2 ! ! D48 D(11,12,17,19) -119.4995 estimate D2E/DX2 ! ! D49 D(13,12,17,3) -109.3199 estimate D2E/DX2 ! ! D50 D(13,12,17,18) 129.1655 estimate D2E/DX2 ! ! D51 D(13,12,17,19) 12.2716 estimate D2E/DX2 ! ! D52 D(14,12,17,3) 4.7409 estimate D2E/DX2 ! ! D53 D(14,12,17,18) -116.7737 estimate D2E/DX2 ! ! D54 D(14,12,17,19) 126.3324 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -3.152854 0.697880 -0.243078 2 6 0 -1.946034 1.409042 -0.175380 3 6 0 -0.743177 0.709645 -0.105516 4 6 0 -0.743176 -0.709645 -0.105522 5 6 0 -1.946032 -1.409043 -0.175392 6 6 0 -3.152853 -0.697882 -0.243084 7 1 0 -4.094975 1.242478 -0.295020 8 1 0 -1.951423 2.497451 -0.175403 9 1 0 -1.951420 -2.497452 -0.175423 10 1 0 -4.094974 -1.242480 -0.295030 11 8 0 2.667611 0.000005 -0.953317 12 16 0 1.747433 0.000000 0.162939 13 8 0 2.280542 -0.000005 1.507426 14 6 0 0.600451 -1.348905 -0.016116 15 1 0 0.657255 -2.064788 0.830069 16 1 0 0.817090 -1.969733 -0.910373 17 6 0 0.600450 1.348906 -0.016106 18 1 0 0.817087 1.969741 -0.910357 19 1 0 0.657253 2.064782 0.830085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413629 1.393163 0.000000 4 C 2.794029 2.437331 1.419290 0.000000 5 C 2.429017 2.818085 2.437331 1.393163 0.000000 6 C 1.395762 2.429017 2.794029 2.413629 1.402408 7 H 1.089439 2.158704 3.399172 3.883459 3.415089 8 H 2.164826 1.088422 2.158933 3.427858 3.906498 9 H 3.414406 3.906498 3.427858 2.158933 1.088422 10 H 2.157611 3.415088 3.883459 3.399173 2.158705 11 O 5.905022 4.886337 3.585503 3.585502 4.886337 12 S 4.966357 3.967563 2.603613 2.603613 3.967563 13 O 5.750922 4.762478 3.499723 3.499723 4.762478 14 C 4.281138 3.757156 2.459869 1.490631 2.552168 15 H 4.827102 4.455955 3.245614 2.161701 2.866715 16 H 4.829275 4.426194 3.203326 2.161027 2.913660 17 C 3.816103 2.552169 1.490632 2.459870 3.757157 18 H 4.221768 2.913660 2.161026 3.203325 4.426193 19 H 4.187722 2.866716 2.161701 3.245614 4.455955 6 7 8 9 10 6 C 0.000000 7 H 2.157612 0.000000 8 H 3.414406 2.486781 0.000000 9 H 2.164826 4.312332 4.994903 0.000000 10 H 1.089439 2.484958 4.312332 2.486782 0.000000 11 O 5.905021 6.907218 5.308282 5.308282 6.907218 12 S 4.966356 5.990593 4.475854 4.475854 5.990594 13 O 5.750922 6.740904 5.194105 5.194105 6.740905 14 C 3.816102 5.370296 4.618646 2.802960 4.704905 15 H 4.187722 5.898095 5.350720 2.829028 4.952345 16 H 4.221768 5.901300 5.306654 2.912608 5.003590 17 C 4.281138 4.704906 2.802960 4.618646 5.370297 18 H 4.829274 5.003589 2.912608 5.306654 5.901299 19 H 4.827102 4.952345 2.829028 5.350720 5.898095 11 12 13 14 15 11 O 0.000000 12 S 1.446636 0.000000 13 O 2.491000 1.446323 0.000000 14 C 2.640275 1.779655 2.638829 0.000000 15 H 3.389007 2.428353 2.712416 1.109840 0.000000 16 H 2.702987 2.428453 3.444891 1.109980 1.750349 17 C 2.640275 1.779656 2.638829 2.697811 3.517463 18 H 2.702988 2.428454 3.444891 3.443836 4.396823 19 H 3.389007 2.428354 2.712417 3.517462 4.129570 16 17 18 19 16 H 0.000000 17 C 3.443837 0.000000 18 H 3.939474 1.109979 0.000000 19 H 4.396823 1.109840 1.750348 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 0.725655 -3.024938 0.697881 2 6 0 0.420013 -1.855502 1.409042 3 6 0 0.117654 -0.689173 0.709645 4 6 0 0.117654 -0.689173 -0.709645 5 6 0 0.420013 -1.855502 -1.409042 6 6 0 0.725655 -3.024938 -0.697881 7 1 0 0.965118 -3.937598 1.242479 8 1 0 0.421640 -1.860639 2.497451 9 1 0 0.421640 -1.860639 -2.497451 10 1 0 0.965118 -3.937598 -1.242479 11 8 0 -1.735228 2.297307 0.000000 12 16 0 -0.390576 1.763766 0.000000 13 8 0 0.725655 2.683482 0.000000 14 6 0 -0.209273 0.617137 -1.348905 15 1 0 0.578727 0.930691 -2.064785 16 1 0 -1.126876 0.549112 -1.969737 17 6 0 -0.209273 0.617137 1.348905 18 1 0 -1.126876 0.549112 1.969737 19 1 0 0.578727 0.930691 2.064785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268060 0.6764035 0.6005462 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 340.9837204988 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=1.16D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101545299463 A.U. after 19 cycles NFock= 18 Conv=0.85D-08 -V/T= 0.9971 ********************************************************************** 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 4.137210 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169532 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957101 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.957101 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137210 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848856 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842482 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 O 0.000000 0.000000 0.000000 0.000000 6.925010 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 3.555892 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.922955 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796858 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.773122 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772910 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.796858 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772910 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.773122 Mulliken charges: 1 1 C -0.137210 2 C -0.169532 3 C 0.042899 4 C 0.042899 5 C -0.169532 6 C -0.137210 7 H 0.151144 8 H 0.157518 9 H 0.157518 10 H 0.151144 11 O -0.925010 12 S 2.444108 13 O -0.922955 14 C -0.796858 15 H 0.226878 16 H 0.227090 17 C -0.796858 18 H 0.227090 19 H 0.226878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012014 3 C 0.042899 4 C 0.042899 5 C -0.012014 6 C 0.013934 11 O -0.925010 12 S 2.444108 13 O -0.922955 14 C -0.342890 17 C -0.342890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7498 Y= -4.9170 Z= 0.0000 Tot= 4.9738 N-N= 3.409837204988D+02 E-N=-6.098102455952D+02 KE=-3.445683783149D+01 Symmetry A' KE=-2.210987152612D+01 Symmetry A" KE=-1.234696630537D+01 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 0.000017035 0.000008575 -0.000128099 2 6 -0.000005600 -0.000018456 -0.000021708 3 6 -0.000020278 0.000012741 0.000078960 4 6 -0.000020278 -0.000012742 0.000078960 5 6 -0.000005600 0.000018456 -0.000021708 6 6 0.000017035 -0.000008574 -0.000128099 7 1 0.000011639 -0.000003077 -0.000017469 8 1 -0.000000390 -0.000001628 -0.000001847 9 1 -0.000000390 0.000001628 -0.000001847 10 1 0.000011639 0.000003077 -0.000017469 11 8 -0.000254646 0.000000000 -0.000100594 12 16 0.000052495 0.000000000 0.000025188 13 8 0.000230527 0.000000001 -0.000164883 14 6 -0.000007152 -0.000010205 0.000166554 15 1 -0.000003285 0.000027330 0.000000864 16 1 -0.000006157 0.000006382 0.000042889 17 6 -0.000007152 0.000010204 0.000166554 18 1 -0.000006157 -0.000006383 0.000042889 19 1 -0.000003285 -0.000027331 0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254646 RMS 0.000068772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242271 RMS 0.000078911 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 -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97457 Eigenvalues --- 0.97600 RFO step: Lambda=-4.21433642D-05 EMin= 7.03091195D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01028309 RMS(Int)= 0.00005649 Iteration 2 RMS(Cart)= 0.00007272 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000642 ClnCor: largest displacement from symmetrization is 3.68D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R2 2.63761 0.00000 0.00000 -0.00002 -0.00002 2.63758 R3 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R6 2.68207 0.00000 0.00000 -0.00001 -0.00001 2.68206 R7 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R8 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R9 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R12 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R13 2.73375 -0.00008 0.00000 -0.00009 -0.00009 2.73366 R14 2.73315 -0.00007 0.00000 -0.00007 -0.00007 2.73308 R15 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R16 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R17 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R18 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R19 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R20 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 A1 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A2 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A3 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A4 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A5 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A6 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A7 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A8 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A9 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A10 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A11 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A12 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A13 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A14 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A15 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A16 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A17 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A18 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A19 2.07469 -0.00001 0.00000 -0.00010 -0.00011 2.07458 A20 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A21 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A22 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A23 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A24 1.72036 -0.00002 0.00000 0.00030 0.00027 1.72062 A25 1.83581 0.00003 0.00000 0.00051 0.00048 1.83628 A26 1.94818 0.00010 0.00000 0.00187 0.00188 1.95006 A27 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A28 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A29 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95787 A30 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A31 1.83581 0.00003 0.00000 0.00051 0.00048 1.83628 A32 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A33 1.94818 0.00010 0.00000 0.00187 0.00188 1.95006 A34 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95787 A35 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A36 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 D1 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D2 -3.14130 -0.00003 0.00000 -0.00145 -0.00145 3.14043 D3 3.13867 0.00006 0.00000 0.00298 0.00298 -3.14153 D4 -0.00066 -0.00003 0.00000 -0.00143 -0.00143 -0.00209 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14064 0.00000 0.00000 0.00002 0.00002 3.14066 D7 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00196 -0.00007 0.00000 -0.00295 -0.00295 -0.00099 D10 -3.13040 -0.00018 0.00000 -0.00847 -0.00847 -3.13887 D11 3.14129 0.00003 0.00000 0.00147 0.00147 -3.14042 D12 0.00893 -0.00008 0.00000 -0.00405 -0.00405 0.00488 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13317 -0.00010 0.00000 -0.00504 -0.00504 -3.13820 D15 3.13317 0.00010 0.00000 0.00504 0.00504 3.13820 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.07304 0.00021 0.00000 0.01508 0.01508 3.08812 D18 -1.08109 0.00007 0.00000 0.01195 0.01195 -1.06914 D19 0.94335 0.00007 0.00000 0.01172 0.01172 0.95507 D20 -0.05971 0.00010 0.00000 0.00980 0.00980 -0.04991 D21 2.06934 -0.00003 0.00000 0.00667 0.00667 2.07601 D22 -2.18940 -0.00004 0.00000 0.00643 0.00643 -2.18297 D23 -0.00196 0.00007 0.00000 0.00295 0.00295 0.00099 D24 -3.14129 -0.00003 0.00000 -0.00147 -0.00147 3.14042 D25 3.13040 0.00018 0.00000 0.00847 0.00847 3.13887 D26 -0.00893 0.00008 0.00000 0.00405 0.00405 -0.00488 D27 0.05971 -0.00010 0.00000 -0.00980 -0.00980 0.04991 D28 2.18940 0.00004 0.00000 -0.00643 -0.00643 2.18297 D29 -2.06934 0.00003 0.00000 -0.00667 -0.00667 -2.07601 D30 -3.07304 -0.00021 0.00000 -0.01508 -0.01508 -3.08812 D31 -0.94335 -0.00007 0.00000 -0.01172 -0.01172 -0.95507 D32 1.08109 -0.00007 0.00000 -0.01195 -0.01195 1.06914 D33 0.00197 -0.00007 0.00000 -0.00296 -0.00296 -0.00099 D34 -3.13867 -0.00006 0.00000 -0.00298 -0.00298 3.14153 D35 3.14130 0.00003 0.00000 0.00145 0.00145 -3.14043 D36 0.00066 0.00003 0.00000 0.00143 0.00143 0.00209 D37 -2.07535 0.00024 0.00000 0.01498 0.01499 -2.06037 D38 2.08566 0.00007 0.00000 0.01144 0.01144 2.09710 D39 0.04548 0.00007 0.00000 0.01170 0.01170 0.05717 D40 1.90799 0.00024 0.00000 0.01517 0.01517 1.92316 D41 -0.21418 0.00007 0.00000 0.01162 0.01162 -0.20256 D42 -2.25436 0.00007 0.00000 0.01188 0.01188 -2.24249 D43 -0.08274 0.00014 0.00000 0.01358 0.01358 -0.06916 D44 -2.20492 -0.00003 0.00000 0.01004 0.01004 -2.19488 D45 2.03809 -0.00003 0.00000 0.01029 0.01029 2.04838 D46 2.07535 -0.00024 0.00000 -0.01498 -0.01499 2.06037 D47 -0.04548 -0.00007 0.00000 -0.01170 -0.01170 -0.05717 D48 -2.08566 -0.00007 0.00000 -0.01144 -0.01144 -2.09710 D49 -1.90799 -0.00024 0.00000 -0.01517 -0.01517 -1.92316 D50 2.25436 -0.00007 0.00000 -0.01188 -0.01188 2.24249 D51 0.21418 -0.00007 0.00000 -0.01162 -0.01162 0.20256 D52 0.08274 -0.00014 0.00000 -0.01358 -0.01358 0.06916 D53 -2.03809 0.00003 0.00000 -0.01029 -0.01029 -2.04838 D54 2.20492 0.00003 0.00000 -0.01004 -0.01004 2.19488 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044040 0.001800 NO RMS Displacement 0.010282 0.001200 NO Predicted change in Energy=-2.117932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152636 0.697874 -0.250041 2 6 0 -1.946419 1.409010 -0.172648 3 6 0 -0.743930 0.709642 -0.096705 4 6 0 -0.743930 -0.709643 -0.096710 5 6 0 -1.946417 -1.409011 -0.172659 6 6 0 -3.152635 -0.697876 -0.250047 7 1 0 -4.094282 1.242484 -0.309572 8 1 0 -1.951728 2.497416 -0.174080 9 1 0 -1.951725 -2.497417 -0.174100 10 1 0 -4.094281 -1.242486 -0.309582 11 8 0 2.650831 0.000005 -0.975897 12 16 0 1.748890 0.000000 0.155087 13 8 0 2.303847 -0.000005 1.490664 14 6 0 0.599624 -1.349046 -0.007285 15 1 0 0.660379 -2.060458 0.842352 16 1 0 0.811333 -1.974752 -0.899241 17 6 0 0.599622 1.349046 -0.007275 18 1 0 0.811331 1.974760 -0.899225 19 1 0 0.660377 2.060452 0.842369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402378 0.000000 3 C 2.413610 1.393148 0.000000 4 C 2.794008 2.437301 1.419285 0.000000 5 C 2.428974 2.818021 2.437301 1.393148 0.000000 6 C 1.395750 2.428974 2.794008 2.413610 1.402378 7 H 1.089422 2.158656 3.399131 3.883422 3.415040 8 H 2.164787 1.088420 2.158911 3.427825 3.906431 9 H 3.414358 3.906431 3.427825 2.158911 1.088420 10 H 2.157600 3.415040 3.883422 3.399131 2.158656 11 O 5.890171 4.874957 3.577844 3.577844 4.874957 12 S 4.967506 3.968378 2.604063 2.604063 3.968378 13 O 5.769774 4.776682 3.508887 3.508887 4.776682 14 C 4.281152 3.757199 2.459945 1.490627 2.552110 15 H 4.831232 4.456773 3.244591 2.163013 2.872285 16 H 4.824670 4.425266 3.204510 2.159491 2.907434 17 C 3.816072 2.552110 1.490627 2.459945 3.757199 18 H 4.214844 2.907434 2.159491 3.204510 4.425266 19 H 4.193930 2.872285 2.163013 3.244591 4.456773 6 7 8 9 10 6 C 0.000000 7 H 2.157600 0.000000 8 H 3.414358 2.486715 0.000000 9 H 2.164787 4.312281 4.994833 0.000000 10 H 1.089422 2.484971 4.312281 2.486715 0.000000 11 O 5.890171 6.890885 5.297501 5.297501 6.890885 12 S 4.967506 5.991856 4.476607 4.476607 5.991856 13 O 5.769774 6.761707 5.207533 5.207533 6.761707 14 C 3.816072 5.370303 4.618710 2.802849 4.704835 15 H 4.193930 5.902810 5.350743 2.836758 4.960123 16 H 4.214844 5.896048 5.306661 2.904049 4.994894 17 C 4.281152 4.704835 2.802849 4.618710 5.370303 18 H 4.824670 4.994894 2.904049 5.306661 5.896048 19 H 4.831232 4.960123 2.836758 5.350743 5.902810 11 12 13 14 15 11 O 0.000000 12 S 1.446590 0.000000 13 O 2.490848 1.446286 0.000000 14 C 2.639242 1.779636 2.639724 0.000000 15 H 3.393145 2.429542 2.714178 1.109812 0.000000 16 H 2.699869 2.426987 3.440766 1.109916 1.750222 17 C 2.639242 1.779636 2.639724 2.698092 3.514296 18 H 2.699869 2.426987 3.440766 3.447907 4.397597 19 H 3.393145 2.429542 2.714178 3.514296 4.120910 16 17 18 19 16 H 0.000000 17 C 3.447907 0.000000 18 H 3.949512 1.109916 0.000000 19 H 4.397597 1.109812 1.750222 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 0.017893 -3.111367 0.697875 2 6 0 -0.005302 -1.902891 1.409011 3 6 0 -0.029627 -0.698253 0.709642 4 6 0 -0.029627 -0.698253 -0.709642 5 6 0 -0.005302 -1.902891 -1.409011 6 6 0 0.017893 -3.111367 -0.697875 7 1 0 0.036881 -4.054701 1.242485 8 1 0 -0.006292 -1.908301 2.497416 9 1 0 -0.006292 -1.908301 -2.497416 10 1 0 0.036881 -4.054701 -1.242485 11 8 0 -1.188104 2.611627 0.000000 12 16 0 0.013974 1.806872 0.000000 13 8 0 1.298769 2.470982 0.000000 14 6 0 -0.052249 0.648082 -1.349046 15 1 0 0.789395 0.779290 -2.060455 16 1 0 -0.958720 0.784877 -1.974756 17 6 0 -0.052249 0.648082 1.349046 18 1 0 -0.958720 0.784877 1.974756 19 1 0 0.789395 0.779290 2.060455 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272464 0.6761578 0.6003131 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 340.9720054987 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\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt Chel.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993645 0.000000 0.000000 0.112558 Ang= 12.93 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=1.47D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101578653072 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 -0.000011250 0.000008260 0.000040708 2 6 0.000018780 0.000007470 -0.000283083 3 6 0.000014474 -0.000007037 0.000132029 4 6 0.000014474 0.000007036 0.000132029 5 6 0.000018780 -0.000007468 -0.000283084 6 6 -0.000011250 -0.000008261 0.000040708 7 1 0.000001117 -0.000000202 -0.000010849 8 1 -0.000005005 0.000003121 0.000095133 9 1 -0.000005005 -0.000003121 0.000095133 10 1 0.000001117 0.000000202 -0.000010849 11 8 -0.000125959 0.000000000 -0.000135910 12 16 -0.000012436 -0.000000001 0.000200604 13 8 0.000125817 0.000000001 -0.000143222 14 6 -0.000012275 0.000030276 0.000072832 15 1 -0.000059054 0.000172280 0.000008367 16 1 0.000059502 -0.000173209 -0.000015872 17 6 -0.000012275 -0.000030276 0.000072831 18 1 0.000059502 0.000173209 -0.000015871 19 1 -0.000059054 -0.000172280 0.000008366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283084 RMS 0.000091428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121750 RMS 0.000045951 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= -3.34D-05 DEPred=-2.12D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-02 DXNew= 5.0454D-01 2.0088D-01 Trust test= 1.57D+00 RLast= 6.70D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27457 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32990 0.33103 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38722 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46663 0.97506 Eigenvalues --- 0.97598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.43961782D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39832 -1.39832 Iteration 1 RMS(Cart)= 0.02387557 RMS(Int)= 0.00030306 Iteration 2 RMS(Cart)= 0.00037510 RMS(Int)= 0.00005829 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005829 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R2 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R3 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R6 2.68206 -0.00001 -0.00001 -0.00007 -0.00006 2.68200 R7 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R8 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R9 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R12 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R13 2.73366 0.00003 -0.00012 0.00011 -0.00001 2.73365 R14 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R15 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R16 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R17 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R18 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R19 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R20 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 A1 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A2 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A3 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A4 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A5 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A6 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A7 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A8 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A9 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A10 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A11 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A12 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A13 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A14 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A15 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A16 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A17 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A18 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A19 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 A20 1.90849 -0.00003 -0.00149 -0.00059 -0.00201 1.90649 A21 1.90849 -0.00003 -0.00149 -0.00059 -0.00201 1.90649 A22 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A23 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A24 1.72062 0.00000 0.00038 0.00045 0.00051 1.72113 A25 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A26 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A27 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94291 A28 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A29 1.95787 0.00000 -0.00260 0.00050 -0.00204 1.95584 A30 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A31 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A32 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94291 A33 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A34 1.95787 0.00000 -0.00260 0.00050 -0.00204 1.95584 A35 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A36 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 D1 0.00099 -0.00002 0.00414 -0.00360 0.00054 0.00154 D2 3.14043 0.00004 -0.00203 0.00501 0.00297 -3.13978 D3 -3.14153 -0.00002 0.00417 -0.00359 0.00058 -3.14095 D4 -0.00209 0.00004 -0.00200 0.00501 0.00301 0.00092 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14066 0.00000 0.00003 0.00001 0.00004 3.14069 D7 -3.14066 0.00000 -0.00003 -0.00001 -0.00004 -3.14069 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00099 0.00002 -0.00412 0.00358 -0.00054 -0.00153 D10 -3.13887 -0.00001 -0.01184 0.00442 -0.00742 3.13690 D11 -3.14042 -0.00004 0.00206 -0.00504 -0.00298 3.13979 D12 0.00488 -0.00006 -0.00566 -0.00420 -0.00986 -0.00497 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13820 -0.00002 -0.00704 0.00076 -0.00628 3.13870 D15 3.13820 0.00002 0.00704 -0.00076 0.00628 -3.13870 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.08812 0.00007 0.02109 0.01177 0.03287 3.12099 D18 -1.06914 0.00007 0.01671 0.01307 0.02975 -1.03938 D19 0.95507 0.00007 0.01639 0.01295 0.02936 0.98443 D20 -0.04991 0.00004 0.01370 0.01257 0.02628 -0.02363 D21 2.07601 0.00004 0.00932 0.01387 0.02317 2.09918 D22 -2.18297 0.00004 0.00900 0.01375 0.02278 -2.16019 D23 0.00099 -0.00002 0.00412 -0.00358 0.00054 0.00153 D24 3.14042 0.00004 -0.00206 0.00504 0.00298 -3.13979 D25 3.13887 0.00001 0.01184 -0.00442 0.00742 -3.13690 D26 -0.00488 0.00006 0.00566 0.00420 0.00986 0.00497 D27 0.04991 -0.00004 -0.01370 -0.01257 -0.02628 0.02363 D28 2.18297 -0.00004 -0.00900 -0.01375 -0.02278 2.16019 D29 -2.07601 -0.00004 -0.00932 -0.01387 -0.02317 -2.09918 D30 -3.08812 -0.00007 -0.02109 -0.01177 -0.03287 -3.12099 D31 -0.95507 -0.00007 -0.01639 -0.01295 -0.02936 -0.98443 D32 1.06914 -0.00007 -0.01671 -0.01307 -0.02975 1.03938 D33 -0.00099 0.00002 -0.00414 0.00360 -0.00054 -0.00154 D34 3.14153 0.00002 -0.00417 0.00359 -0.00058 3.14095 D35 -3.14043 -0.00004 0.00203 -0.00501 -0.00297 3.13978 D36 0.00209 -0.00004 0.00200 -0.00501 -0.00301 -0.00092 D37 -2.06037 0.00010 0.02096 0.01807 0.03906 -2.02131 D38 2.09710 0.00009 0.01600 0.01943 0.03547 2.13257 D39 0.05717 0.00009 0.01636 0.01953 0.03590 0.09307 D40 1.92316 0.00009 0.02121 0.01816 0.03934 1.96250 D41 -0.20256 0.00008 0.01625 0.01952 0.03576 -0.16680 D42 -2.24249 0.00008 0.01661 0.01963 0.03618 -2.20630 D43 -0.06916 0.00006 0.01899 0.01743 0.03642 -0.03274 D44 -2.19488 0.00005 0.01403 0.01878 0.03283 -2.16204 D45 2.04838 0.00005 0.01439 0.01889 0.03326 2.08164 D46 2.06037 -0.00010 -0.02096 -0.01807 -0.03906 2.02131 D47 -0.05717 -0.00009 -0.01636 -0.01953 -0.03590 -0.09307 D48 -2.09710 -0.00009 -0.01600 -0.01943 -0.03547 -2.13257 D49 -1.92316 -0.00009 -0.02121 -0.01816 -0.03934 -1.96250 D50 2.24249 -0.00008 -0.01661 -0.01963 -0.03618 2.20630 D51 0.20256 -0.00008 -0.01625 -0.01952 -0.03576 0.16680 D52 0.06916 -0.00006 -0.01899 -0.01743 -0.03642 0.03274 D53 -2.04838 -0.00005 -0.01439 -0.01889 -0.03326 -2.08164 D54 2.19488 -0.00005 -0.01403 -0.01878 -0.03283 2.16204 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098227 0.001800 NO RMS Displacement 0.023872 0.001200 NO Predicted change in Energy=-3.539552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151850 0.697886 -0.265117 2 6 0 -1.946613 1.408981 -0.173384 3 6 0 -0.745045 0.709625 -0.083805 4 6 0 -0.745045 -0.709626 -0.083810 5 6 0 -1.946612 -1.408982 -0.173396 6 6 0 -3.151849 -0.697888 -0.265123 7 1 0 -4.092688 1.242519 -0.335872 8 1 0 -1.952090 2.497395 -0.172087 9 1 0 -1.952087 -2.497396 -0.172108 10 1 0 -4.092686 -1.242521 -0.335882 11 8 0 2.610962 0.000005 -1.027876 12 16 0 1.751535 0.000000 0.135738 13 8 0 2.355705 -0.000005 1.449631 14 6 0 0.597846 -1.349256 0.012402 15 1 0 0.663271 -2.043323 0.875359 16 1 0 0.802194 -1.993487 -0.868536 17 6 0 0.597844 1.349256 0.012413 18 1 0 0.802192 1.993494 -0.868520 19 1 0 0.663269 2.043316 0.875375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402378 0.000000 3 C 2.413653 1.393158 0.000000 4 C 2.794042 2.437270 1.419251 0.000000 5 C 2.428972 2.817963 2.437270 1.393158 0.000000 6 C 1.395774 2.428972 2.794042 2.413653 1.402378 7 H 1.089407 2.158645 3.399150 3.883441 3.415040 8 H 2.164789 1.088429 2.158905 3.427788 3.906381 9 H 3.414368 3.906381 3.427788 2.158905 1.088429 10 H 2.157629 3.415040 3.883441 3.399150 2.158645 11 O 5.854814 4.846325 3.557755 3.557755 4.846325 12 S 4.968996 3.969520 2.604742 2.604742 3.969520 13 O 5.810385 4.809299 3.531239 3.531239 4.809299 14 C 4.281124 3.757214 2.460001 1.490550 2.551931 15 H 4.834259 4.453062 3.237603 2.163818 2.883360 16 H 4.821003 4.428992 3.211942 2.158250 2.894962 17 C 3.815955 2.551931 1.490550 2.460001 3.757214 18 H 4.204420 2.894962 2.158250 3.211942 4.428992 19 H 4.203099 2.883360 2.163818 3.237603 4.453062 6 7 8 9 10 6 C 0.000000 7 H 2.157629 0.000000 8 H 3.414368 2.486704 0.000000 9 H 2.164789 4.312303 4.994791 0.000000 10 H 1.089407 2.485040 4.312303 2.486704 0.000000 11 O 5.854814 6.852856 5.271695 5.271695 6.852856 12 S 4.968996 5.993431 4.477564 4.477564 5.993431 13 O 5.810385 6.805413 5.236800 5.236800 6.805413 14 C 3.815955 5.370260 4.618759 2.802575 4.704656 15 H 4.203099 5.906182 5.343723 2.853676 4.972677 16 H 4.204420 5.891972 5.314051 2.885308 4.980716 17 C 4.281124 4.704656 2.802575 4.618759 5.370260 18 H 4.821003 4.980716 2.885308 5.314051 5.891972 19 H 4.834259 4.972677 2.853676 5.343723 5.906182 11 12 13 14 15 11 O 0.000000 12 S 1.446587 0.000000 13 O 2.490622 1.446145 0.000000 14 C 2.637295 1.779524 2.641245 0.000000 15 H 3.404555 2.430335 2.714639 1.109371 0.000000 16 H 2.696487 2.425656 3.429470 1.110335 1.750129 17 C 2.637295 1.779524 2.641245 2.698512 3.501221 18 H 2.696487 2.425656 3.429470 3.462912 4.399580 19 H 3.404555 2.430335 2.714639 3.501221 4.086639 16 17 18 19 16 H 0.000000 17 C 3.462912 0.000000 18 H 3.986981 1.110335 0.000000 19 H 4.399580 1.109371 1.750129 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 0.006205 -3.112261 0.697887 2 6 0 -0.000501 -1.903557 1.408981 3 6 0 -0.009049 -0.698685 0.709625 4 6 0 -0.009049 -0.698685 -0.709625 5 6 0 -0.000501 -1.903557 -1.408981 6 6 0 0.006205 -3.112261 -0.697887 7 1 0 0.012287 -4.055736 1.242520 8 1 0 0.001233 -1.908909 2.497396 9 1 0 0.001233 -1.908909 -2.497396 10 1 0 0.012287 -4.055736 -1.242520 11 8 0 -1.223232 2.569313 0.000000 12 16 0 0.006494 1.807482 0.000000 13 8 0 1.266833 2.516624 0.000000 14 6 0 -0.022492 0.647580 -1.349256 15 1 0 0.832275 0.783051 -2.043319 16 1 0 -0.917141 0.779524 -1.993491 17 6 0 -0.022492 0.647580 1.349256 18 1 0 -0.917141 0.779524 1.993491 19 1 0 0.832275 0.783051 2.043319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277503 0.6758373 0.6000042 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 340.9569631233 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\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt Chel.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002251 Ang= -0.26 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=2.72D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101622726496 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 0.000004059 -0.000006933 0.000081116 2 6 -0.000022892 0.000012120 0.000031078 3 6 0.000018653 -0.000042336 0.000035173 4 6 0.000018653 0.000042335 0.000035174 5 6 -0.000022892 -0.000012121 0.000031078 6 6 0.000004059 0.000006932 0.000081116 7 1 -0.000004236 0.000000438 -0.000018048 8 1 0.000002933 -0.000000284 -0.000040390 9 1 0.000002933 0.000000284 -0.000040390 10 1 -0.000004236 -0.000000438 -0.000018048 11 8 0.000105764 0.000000000 -0.000084566 12 16 -0.000063250 0.000000000 0.000000052 13 8 -0.000067171 0.000000000 0.000030042 14 6 0.000025405 0.000005917 -0.000297934 15 1 -0.000103048 0.000168221 0.000152393 16 1 0.000091455 -0.000215191 0.000083847 17 6 0.000025405 -0.000005915 -0.000297934 18 1 0.000091455 0.000215191 0.000083849 19 1 -0.000103048 -0.000168222 0.000152391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297934 RMS 0.000091920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165392 RMS 0.000064766 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= -4.41D-05 DEPred=-3.54D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4558D-01 Trust test= 1.25D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32626 0.32994 0.33103 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44108 0.45686 0.46113 0.46665 0.97562 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.07275414D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47589 -0.79911 0.32322 Iteration 1 RMS(Cart)= 0.01271107 RMS(Int)= 0.00008468 Iteration 2 RMS(Cart)= 0.00010239 RMS(Int)= 0.00002570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002570 ClnCor: largest displacement from symmetrization is 1.55D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R2 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R3 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05868 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R6 2.68200 -0.00001 -0.00003 0.00000 -0.00003 2.68197 R7 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R8 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R9 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R10 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R11 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R12 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05868 R13 2.73365 0.00013 0.00002 0.00011 0.00013 2.73379 R14 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 R15 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R16 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R17 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R18 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09861 R19 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09861 R20 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 A1 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A2 2.08629 0.00000 0.00001 0.00001 0.00001 2.08630 A3 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A4 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A5 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A6 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A7 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A8 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A9 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A10 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A11 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A12 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A13 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A14 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A15 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A16 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A17 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A18 2.08629 0.00000 0.00001 0.00001 0.00001 2.08630 A19 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 A20 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A21 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A22 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A23 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A24 1.72113 0.00003 0.00016 0.00025 0.00027 1.72140 A25 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A26 1.95177 -0.00012 0.00020 -0.00181 -0.00157 1.95020 A27 1.94291 0.00014 -0.00032 0.00183 0.00154 1.94444 A28 1.96299 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A29 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A30 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A31 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A32 1.94291 0.00014 -0.00032 0.00183 0.00154 1.94444 A33 1.95177 -0.00012 0.00020 -0.00181 -0.00157 1.95020 A34 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A35 1.96299 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A36 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 D1 0.00154 -0.00001 -0.00070 0.00207 0.00137 0.00291 D2 -3.13978 0.00000 0.00189 -0.00235 -0.00046 -3.14024 D3 -3.14095 0.00000 -0.00069 0.00303 0.00234 -3.13861 D4 0.00092 0.00001 0.00190 -0.00138 0.00051 0.00143 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14069 0.00002 0.00001 0.00097 0.00098 -3.14151 D7 -3.14069 -0.00002 -0.00001 -0.00097 -0.00098 3.14151 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00153 0.00001 0.00070 -0.00206 -0.00137 -0.00290 D10 3.13690 0.00009 -0.00079 0.00014 -0.00066 3.13624 D11 3.13979 0.00000 -0.00189 0.00236 0.00047 3.14025 D12 -0.00497 0.00008 -0.00338 0.00456 0.00118 -0.00379 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13870 0.00007 -0.00136 0.00201 0.00065 3.13935 D15 -3.13870 -0.00007 0.00136 -0.00201 -0.00065 -3.13935 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.12099 -0.00009 0.01077 0.00330 0.01407 3.13506 D18 -1.03938 0.00005 0.01030 0.00571 0.01600 -1.02338 D19 0.98443 0.00006 0.01019 0.00582 0.01602 1.00045 D20 -0.02363 -0.00002 0.00934 0.00541 0.01475 -0.00888 D21 2.09918 0.00012 0.00887 0.00782 0.01668 2.11586 D22 -2.16019 0.00013 0.00876 0.00793 0.01670 -2.14349 D23 0.00153 -0.00001 -0.00070 0.00206 0.00137 0.00290 D24 -3.13979 0.00000 0.00189 -0.00236 -0.00047 -3.14025 D25 -3.13690 -0.00009 0.00079 -0.00014 0.00066 -3.13624 D26 0.00497 -0.00008 0.00338 -0.00456 -0.00118 0.00379 D27 0.02363 0.00002 -0.00934 -0.00541 -0.01475 0.00888 D28 2.16019 -0.00013 -0.00876 -0.00793 -0.01670 2.14349 D29 -2.09918 -0.00012 -0.00887 -0.00782 -0.01668 -2.11586 D30 -3.12099 0.00009 -0.01077 -0.00330 -0.01407 -3.13506 D31 -0.98443 -0.00006 -0.01019 -0.00582 -0.01602 -1.00045 D32 1.03938 -0.00005 -0.01030 -0.00571 -0.01600 1.02338 D33 -0.00154 0.00001 0.00070 -0.00207 -0.00137 -0.00291 D34 3.14095 0.00000 0.00069 -0.00303 -0.00234 3.13861 D35 3.13978 0.00000 -0.00189 0.00235 0.00046 3.14024 D36 -0.00092 -0.00001 -0.00190 0.00138 -0.00051 -0.00143 D37 -2.02131 -0.00013 0.01374 0.00609 0.01985 -2.00146 D38 2.13257 0.00006 0.01318 0.00904 0.02224 2.15481 D39 0.09307 0.00005 0.01330 0.00894 0.02225 0.11532 D40 1.96250 -0.00014 0.01382 0.00609 0.01990 1.98241 D41 -0.16680 0.00005 0.01326 0.00904 0.02230 -0.14451 D42 -2.20630 0.00004 0.01338 0.00894 0.02230 -2.18400 D43 -0.03274 -0.00003 0.01294 0.00749 0.02043 -0.01231 D44 -2.16204 0.00017 0.01238 0.01043 0.02282 -2.13922 D45 2.08164 0.00016 0.01250 0.01034 0.02283 2.10447 D46 2.02131 0.00013 -0.01374 -0.00609 -0.01985 2.00146 D47 -0.09307 -0.00005 -0.01330 -0.00894 -0.02225 -0.11532 D48 -2.13257 -0.00006 -0.01318 -0.00904 -0.02224 -2.15481 D49 -1.96250 0.00014 -0.01382 -0.00609 -0.01990 -1.98241 D50 2.20630 -0.00004 -0.01338 -0.00894 -0.02230 2.18400 D51 0.16680 -0.00005 -0.01326 -0.00904 -0.02230 0.14451 D52 0.03274 0.00003 -0.01294 -0.00749 -0.02043 0.01231 D53 -2.08164 -0.00016 -0.01250 -0.01034 -0.02283 -2.10447 D54 2.16204 -0.00017 -0.01238 -0.01043 -0.02282 2.13922 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050195 0.001800 NO RMS Displacement 0.012710 0.001200 NO Predicted change in Energy=-9.654880D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151380 0.697881 -0.271333 2 6 0 -1.946610 1.408966 -0.173938 3 6 0 -0.745316 0.709618 -0.080370 4 6 0 -0.745316 -0.709619 -0.080376 5 6 0 -1.946609 -1.408967 -0.173949 6 6 0 -3.151379 -0.697883 -0.271339 7 1 0 -4.091803 1.242504 -0.347428 8 1 0 -1.952068 2.497379 -0.173099 9 1 0 -1.952065 -2.497380 -0.173119 10 1 0 -4.091802 -1.242506 -0.347438 11 8 0 2.591925 0.000005 -1.054439 12 16 0 1.752622 0.000000 0.123860 13 8 0 2.379259 -0.000005 1.427132 14 6 0 0.597117 -1.349390 0.021159 15 1 0 0.662838 -2.030061 0.894599 16 1 0 0.799446 -2.007540 -0.850161 17 6 0 0.597116 1.349390 0.021170 18 1 0 0.799444 2.007548 -0.850144 19 1 0 0.662835 2.030054 0.894616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402354 0.000000 3 C 2.413658 1.393179 0.000000 4 C 2.794041 2.437265 1.419237 0.000000 5 C 2.428943 2.817932 2.437265 1.393179 0.000000 6 C 1.395764 2.428943 2.794041 2.413658 1.402354 7 H 1.089404 2.158625 3.399156 3.883437 3.415004 8 H 2.164762 1.088428 2.158920 3.427782 3.906350 9 H 3.414338 3.906350 3.427782 2.158920 1.088428 10 H 2.157612 3.415004 3.883437 3.399156 2.158625 11 O 5.838308 4.833090 3.548174 3.548174 4.833090 12 S 4.969150 3.969659 2.604797 2.604797 3.969659 13 O 5.827503 4.823045 3.541058 3.541058 4.823045 14 C 4.281133 3.757278 2.460072 1.490551 2.551893 15 H 4.832114 4.447234 3.230991 2.162646 2.887346 16 H 4.823212 4.435157 3.218978 2.159504 2.890739 17 C 3.815920 2.551893 1.490551 2.460072 3.757278 18 H 4.202292 2.890739 2.159504 3.218978 4.435157 19 H 4.205040 2.887346 2.162646 3.230991 4.447234 6 7 8 9 10 6 C 0.000000 7 H 2.157612 0.000000 8 H 3.414338 2.486679 0.000000 9 H 2.164762 4.312262 4.994760 0.000000 10 H 1.089404 2.485011 4.312262 2.486679 0.000000 11 O 5.838308 6.834903 5.259421 5.259421 6.834903 12 S 4.969150 5.993600 4.477702 4.477702 5.993600 13 O 5.827503 6.824041 5.249576 5.249576 6.824041 14 C 3.815920 5.370265 4.618844 2.802491 4.704599 15 H 4.205040 5.904145 5.336237 2.862888 4.976896 16 H 4.202292 5.894052 5.321987 2.875612 4.976175 17 C 4.281133 4.704599 2.802491 4.618844 5.370265 18 H 4.823212 4.976175 2.875612 5.321987 5.894052 19 H 4.832114 4.976896 2.862888 5.336237 5.904145 11 12 13 14 15 11 O 0.000000 12 S 1.446657 0.000000 13 O 2.490666 1.446095 0.000000 14 C 2.637620 1.779493 2.640763 0.000000 15 H 3.411934 2.429572 2.711240 1.109292 0.000000 16 H 2.699065 2.426413 3.422290 1.110539 1.750245 17 C 2.637620 1.779493 2.640763 2.698781 3.491116 18 H 2.699065 2.426413 3.422290 3.474067 4.400577 19 H 3.411934 2.429572 2.711240 3.491116 4.060115 16 17 18 19 16 H 0.000000 17 C 3.474067 0.000000 18 H 4.015088 1.110539 0.000000 19 H 4.400577 1.109292 1.750245 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 0.002667 -3.112353 0.697882 2 6 0 0.002667 -1.903653 1.408966 3 6 0 -0.000862 -0.698725 0.709619 4 6 0 -0.000862 -0.698725 -0.709619 5 6 0 0.002667 -1.903653 -1.408966 6 6 0 0.002667 -3.112353 -0.697882 7 1 0 0.002594 -4.055850 1.242505 8 1 0 0.003939 -1.909024 2.497380 9 1 0 0.003939 -1.909024 -2.497380 10 1 0 0.002594 -4.055850 -1.242505 11 8 0 -1.240663 2.549178 0.000000 12 16 0 0.001431 1.807547 0.000000 13 8 0 1.249974 2.537159 0.000000 14 6 0 -0.007823 0.647524 -1.349390 15 1 0 0.857484 0.783409 -2.030057 16 1 0 -0.892610 0.778987 -2.007544 17 6 0 -0.007823 0.647524 1.349390 18 1 0 -0.892610 0.778987 2.007544 19 1 0 0.857484 0.783409 2.030057 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277323 0.6758073 0.5999653 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 340.9542328398 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\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt Chel.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001260 Ang= -0.14 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=1.20D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101637656455 A.U. after 13 cycles NFock= 12 Conv=0.16D-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 -0.000005621 0.000005350 0.000068155 2 6 0.000004899 0.000015382 -0.000114821 3 6 0.000017321 -0.000040085 0.000089530 4 6 0.000017321 0.000040084 0.000089530 5 6 0.000004899 -0.000015381 -0.000114821 6 6 -0.000005621 -0.000005351 0.000068155 7 1 -0.000010471 0.000002404 0.000027033 8 1 0.000002096 0.000000762 -0.000002130 9 1 0.000002096 -0.000000762 -0.000002130 10 1 -0.000010471 -0.000002404 0.000027033 11 8 0.000058957 0.000000000 0.000041470 12 16 -0.000036500 0.000000001 -0.000248190 13 8 -0.000037267 -0.000000001 0.000158847 14 6 0.000029509 -0.000020422 -0.000405745 15 1 -0.000050108 0.000040083 0.000191918 16 1 0.000019780 -0.000051702 0.000169997 17 6 0.000029509 0.000020426 -0.000405745 18 1 0.000019780 0.000051701 0.000169997 19 1 -0.000050108 -0.000040084 0.000191917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405745 RMS 0.000105153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127009 RMS 0.000056186 Search for a local minimum. Step number 4 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 4 DE= -1.49D-05 DEPred=-9.65D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2139D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05872 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33078 0.33605 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46664 0.97518 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.38659410D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77569 -0.68668 -0.69093 0.60192 Iteration 1 RMS(Cart)= 0.00746303 RMS(Int)= 0.00003536 Iteration 2 RMS(Cart)= 0.00003981 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R2 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R3 2.05868 0.00001 0.00001 0.00001 0.00002 2.05870 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R7 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R8 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R9 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R10 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05868 0.00001 0.00001 0.00001 0.00002 2.05870 R13 2.73379 0.00000 0.00015 -0.00016 0.00000 2.73378 R14 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73291 R15 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R16 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R17 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R18 2.09861 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R19 2.09861 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R20 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 A1 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A2 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A3 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A4 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A5 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A6 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A7 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A8 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A9 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A10 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A11 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A12 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A13 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A14 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A15 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A16 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A17 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A18 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A19 2.07447 0.00001 0.00008 0.00004 0.00013 2.07460 A20 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A21 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A22 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A23 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A24 1.72140 0.00002 0.00009 0.00003 0.00019 1.72159 A25 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A26 1.95020 -0.00008 -0.00220 -0.00022 -0.00243 1.94777 A27 1.94444 0.00010 0.00226 0.00019 0.00244 1.94688 A28 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A29 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A30 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A31 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A32 1.94444 0.00010 0.00226 0.00019 0.00244 1.94688 A33 1.95020 -0.00008 -0.00220 -0.00022 -0.00243 1.94777 A34 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A35 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A36 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 D1 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D2 -3.14024 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D3 -3.13861 -0.00006 0.00008 -0.00216 -0.00209 -3.14070 D4 0.00143 0.00001 0.00153 -0.00173 -0.00020 0.00123 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14151 0.00000 0.00075 -0.00073 0.00002 -3.14149 D7 3.14151 0.00000 -0.00075 0.00073 -0.00002 3.14149 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00290 0.00005 0.00067 0.00144 0.00210 -0.00080 D10 3.13624 0.00011 0.00393 0.00059 0.00452 3.14076 D11 3.14025 -0.00001 -0.00079 0.00100 0.00021 3.14046 D12 -0.00379 0.00004 0.00247 0.00015 0.00262 -0.00117 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13935 0.00005 0.00298 -0.00077 0.00220 3.14155 D15 -3.13935 -0.00005 -0.00298 0.00077 -0.00220 -3.14155 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.13506 -0.00007 0.00476 0.00207 0.00683 -3.14130 D18 -1.02338 0.00003 0.00787 0.00251 0.01038 -1.01300 D19 1.00045 0.00004 0.00798 0.00253 0.01051 1.01097 D20 -0.00888 -0.00002 0.00788 0.00126 0.00914 0.00026 D21 2.11586 0.00009 0.01099 0.00170 0.01269 2.12855 D22 -2.14349 0.00009 0.01111 0.00172 0.01282 -2.13067 D23 0.00290 -0.00005 -0.00067 -0.00144 -0.00210 0.00080 D24 -3.14025 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D25 -3.13624 -0.00011 -0.00393 -0.00059 -0.00452 -3.14076 D26 0.00379 -0.00004 -0.00247 -0.00015 -0.00262 0.00117 D27 0.00888 0.00002 -0.00788 -0.00126 -0.00914 -0.00026 D28 2.14349 -0.00009 -0.01111 -0.00172 -0.01282 2.13067 D29 -2.11586 -0.00009 -0.01099 -0.00170 -0.01269 -2.12855 D30 -3.13506 0.00007 -0.00476 -0.00207 -0.00683 3.14130 D31 -1.00045 -0.00004 -0.00798 -0.00253 -0.01051 -1.01097 D32 1.02338 -0.00003 -0.00787 -0.00251 -0.01038 1.01300 D33 -0.00291 0.00005 0.00067 0.00144 0.00211 -0.00080 D34 3.13861 0.00006 -0.00008 0.00216 0.00209 3.14070 D35 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D36 -0.00143 -0.00001 -0.00153 0.00173 0.00020 -0.00123 D37 -2.00146 -0.00012 0.00985 0.00086 0.01070 -1.99076 D38 2.15481 0.00002 0.01352 0.00130 0.01481 2.16962 D39 0.11532 0.00001 0.01341 0.00124 0.01465 0.12996 D40 1.98241 -0.00013 0.00981 0.00083 0.01065 1.99306 D41 -0.14451 0.00002 0.01348 0.00127 0.01476 -0.12975 D42 -2.18400 0.00001 0.01337 0.00121 0.01459 -2.16941 D43 -0.01231 -0.00002 0.01091 0.00175 0.01266 0.00035 D44 -2.13922 0.00012 0.01459 0.00219 0.01677 -2.12245 D45 2.10447 0.00011 0.01447 0.00213 0.01661 2.12107 D46 2.00146 0.00012 -0.00985 -0.00086 -0.01070 1.99076 D47 -0.11532 -0.00001 -0.01341 -0.00124 -0.01465 -0.12996 D48 -2.15481 -0.00002 -0.01352 -0.00130 -0.01481 -2.16962 D49 -1.98241 0.00013 -0.00981 -0.00083 -0.01065 -1.99306 D50 2.18400 -0.00001 -0.01337 -0.00121 -0.01459 2.16941 D51 0.14451 -0.00002 -0.01348 -0.00127 -0.01476 0.12975 D52 0.01231 0.00002 -0.01091 -0.00175 -0.01266 -0.00035 D53 -2.10447 -0.00011 -0.01447 -0.00213 -0.01661 -2.12107 D54 2.13922 -0.00012 -0.01459 -0.00219 -0.01677 2.12245 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026065 0.001800 NO RMS Displacement 0.007463 0.001200 NO Predicted change in Energy=-4.472598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151158 0.697890 -0.273704 2 6 0 -1.946333 1.408965 -0.177013 3 6 0 -0.745163 0.709604 -0.081593 4 6 0 -0.745163 -0.709605 -0.081598 5 6 0 -1.946331 -1.408966 -0.177024 6 6 0 -3.151158 -0.697891 -0.273709 7 1 0 -4.091644 1.242505 -0.349271 8 1 0 -1.951751 2.497378 -0.176375 9 1 0 -1.951748 -2.497379 -0.176395 10 1 0 -4.091643 -1.242507 -0.349281 11 8 0 2.583577 0.000006 -1.068232 12 16 0 1.753150 0.000000 0.116338 13 8 0 2.389436 -0.000005 1.415033 14 6 0 0.596818 -1.349501 0.024957 15 1 0 0.660885 -2.019729 0.907004 16 1 0 0.799391 -2.018190 -0.837869 17 6 0 0.596817 1.349501 0.024967 18 1 0 0.799389 2.018197 -0.837853 19 1 0 0.660883 2.019722 0.907021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402349 0.000000 3 C 2.413681 1.393204 0.000000 4 C 2.794058 2.437263 1.419209 0.000000 5 C 2.428950 2.817931 2.437263 1.393204 0.000000 6 C 1.395781 2.428950 2.794058 2.413681 1.402349 7 H 1.089417 2.158644 3.399201 3.883467 3.415016 8 H 2.164766 1.088427 2.158929 3.427766 3.906348 9 H 3.414352 3.906348 3.427766 2.158929 1.088427 10 H 2.157628 3.415016 3.883467 3.399201 2.158644 11 O 5.831424 4.826958 3.543656 3.543656 4.826958 12 S 4.969047 3.969560 2.604666 2.604666 3.969560 13 O 5.834130 4.828944 3.545300 3.545300 4.828944 14 C 4.281160 3.757331 2.460118 1.490548 2.551850 15 H 4.828167 4.441691 3.225454 2.161187 2.888897 16 H 4.827236 4.440846 3.224664 2.161015 2.889093 17 C 3.815903 2.551850 1.490548 2.460118 3.757331 18 H 4.203367 2.889093 2.161015 3.224664 4.440846 19 H 4.203928 2.888897 2.161187 3.225454 4.441691 6 7 8 9 10 6 C 0.000000 7 H 2.157628 0.000000 8 H 3.414352 2.486713 0.000000 9 H 2.164766 4.312282 4.994758 0.000000 10 H 1.089417 2.485012 4.312282 2.486713 0.000000 11 O 5.831424 6.827832 5.253711 5.253711 6.827832 12 S 4.969047 5.993516 4.477597 4.477597 5.993516 13 O 5.834130 6.830886 5.255037 5.255037 6.830886 14 C 3.815903 5.370309 4.618898 2.802384 4.704590 15 H 4.203928 5.899739 5.329525 2.868407 4.976831 16 H 4.203367 5.898566 5.328856 2.869832 4.976204 17 C 4.281160 4.704590 2.802384 4.618898 5.370309 18 H 4.827236 4.976204 2.869832 5.328856 5.898566 19 H 4.828167 4.976831 2.868407 5.329525 5.899739 11 12 13 14 15 11 O 0.000000 12 S 1.446656 0.000000 13 O 2.490842 1.446191 0.000000 14 C 2.638833 1.779496 2.639495 0.000000 15 H 3.417255 2.428477 2.706523 1.109648 0.000000 16 H 2.703609 2.427604 3.417146 1.110247 1.750363 17 C 2.638833 1.779496 2.639495 2.699001 3.483360 18 H 2.703609 2.427604 3.417146 3.482364 4.400972 19 H 3.417255 2.428477 2.706523 3.483360 4.039450 16 17 18 19 16 H 0.000000 17 C 3.482364 0.000000 18 H 4.036386 1.110247 0.000000 19 H 4.400972 1.109648 1.750363 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 -0.000476 -3.112304 0.697890 2 6 0 0.000542 -1.903605 1.408966 3 6 0 0.000588 -0.698652 0.709604 4 6 0 0.000588 -0.698652 -0.709604 5 6 0 0.000542 -1.903605 -1.408966 6 6 0 -0.000476 -3.112304 -0.697890 7 1 0 -0.001364 -4.055821 1.242506 8 1 0 0.001602 -1.908956 2.497379 9 1 0 0.001602 -1.908956 -2.497379 10 1 0 -0.001364 -4.055821 -1.242506 11 8 0 -1.246436 2.541547 0.000000 12 16 0 0.000149 1.807489 0.000000 13 8 0 1.244405 2.544576 0.000000 14 6 0 0.000588 0.647552 -1.349501 15 1 0 0.874800 0.781235 -2.019725 16 1 0 -0.875562 0.781193 -2.018193 17 6 0 0.000588 0.647552 1.349501 18 1 0 -0.875562 0.781193 2.018193 19 1 0 0.874800 0.781235 2.019725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275506 0.6758379 0.5999868 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 340.9540851004 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\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt Chel.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000121 Ang= -0.01 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=3.09D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101644663961 A.U. after 12 cycles NFock= 11 Conv=0.53D-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 0.000002095 0.000003713 -0.000005384 2 6 -0.000006035 0.000003085 0.000014728 3 6 -0.000000991 -0.000014430 0.000029159 4 6 -0.000000991 0.000014430 0.000029159 5 6 -0.000006035 -0.000003085 0.000014728 6 6 0.000002095 -0.000003713 -0.000005384 7 1 -0.000002420 -0.000000391 0.000013096 8 1 0.000003589 0.000000581 -0.000030509 9 1 0.000003589 -0.000000580 -0.000030509 10 1 -0.000002420 0.000000391 0.000013096 11 8 -0.000057692 -0.000000001 0.000131477 12 16 0.000017096 0.000000001 -0.000291710 13 8 0.000048115 -0.000000001 0.000174035 14 6 0.000016122 -0.000012805 -0.000217515 15 1 0.000013161 -0.000027398 0.000092161 16 1 -0.000029281 0.000037864 0.000097363 17 6 0.000016122 0.000012807 -0.000217515 18 1 -0.000029281 -0.000037865 0.000097362 19 1 0.000013161 0.000027397 0.000092161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291710 RMS 0.000070267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177454 RMS 0.000030867 Search for a local minimum. Step number 5 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 4 5 DE= -7.01D-06 DEPred=-4.47D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 8.4853D-01 2.1436D-01 Trust test= 1.57D+00 RLast= 7.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27388 0.27464 0.32145 0.32577 Eigenvalues --- 0.32602 0.32617 0.33078 0.33635 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46659 0.97479 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.11534577D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48314 -0.71754 0.09015 0.42634 -0.28209 Iteration 1 RMS(Cart)= 0.00077477 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000430 ClnCor: largest displacement from symmetrization is 2.53D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R2 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R3 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R6 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R7 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R8 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R9 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R12 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R13 2.73378 -0.00014 -0.00005 -0.00016 -0.00022 2.73357 R14 2.73291 0.00018 0.00013 0.00016 0.00029 2.73319 R15 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R16 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R17 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R18 2.09806 -0.00010 -0.00051 -0.00004 -0.00054 2.09752 R19 2.09806 -0.00010 -0.00051 -0.00004 -0.00054 2.09752 R20 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A3 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A4 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A5 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A6 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A7 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A8 2.17198 0.00000 -0.00002 0.00001 -0.00001 2.17197 A9 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A10 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A11 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A12 2.17198 0.00000 -0.00002 0.00001 -0.00001 2.17197 A13 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A14 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A15 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A18 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A19 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 A20 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A21 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A22 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A23 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A24 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A25 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A26 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A27 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A28 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A29 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A30 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A31 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A32 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A33 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A34 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A35 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A36 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 D1 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D2 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D3 -3.14070 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D4 0.00123 -0.00001 -0.00105 -0.00008 -0.00113 0.00010 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D7 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00080 0.00001 0.00058 0.00019 0.00077 -0.00002 D10 3.14076 0.00002 0.00102 -0.00014 0.00088 -3.14155 D11 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D12 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D15 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D18 -1.01300 0.00002 0.00034 0.00052 0.00086 -1.01214 D19 1.01097 0.00002 0.00040 0.00051 0.00091 1.01187 D20 0.00026 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D21 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D22 -2.13067 0.00003 0.00081 0.00020 0.00101 -2.12966 D23 0.00080 -0.00001 -0.00058 -0.00019 -0.00077 0.00002 D24 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D25 -3.14076 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D26 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D27 -0.00026 0.00001 0.00007 0.00016 0.00023 -0.00002 D28 2.13067 -0.00003 -0.00081 -0.00020 -0.00101 2.12966 D29 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D30 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D31 -1.01097 -0.00002 -0.00040 -0.00051 -0.00091 -1.01187 D32 1.01300 -0.00002 -0.00034 -0.00052 -0.00086 1.01214 D33 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D34 3.14070 0.00001 0.00080 0.00000 0.00080 3.14149 D35 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D36 -0.00123 0.00001 0.00105 0.00008 0.00113 -0.00010 D37 -1.99076 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D38 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D39 0.12996 0.00000 -0.00002 0.00011 0.00009 0.13006 D40 1.99306 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D41 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D42 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D43 0.00035 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D44 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D45 2.12107 0.00002 0.00078 -0.00006 0.00072 2.12180 D46 1.99076 0.00003 0.00089 0.00006 0.00095 1.99171 D47 -0.12996 0.00000 0.00002 -0.00011 -0.00009 -0.13006 D48 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D49 -1.99306 0.00003 0.00092 0.00008 0.00100 -1.99206 D50 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D51 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D52 -0.00035 0.00001 0.00009 0.00023 0.00032 -0.00003 D53 -2.12107 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D54 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002862 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-3.213792D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151206 0.697892 -0.273117 2 6 0 -1.946297 1.408967 -0.177494 3 6 0 -0.745115 0.709594 -0.082197 4 6 0 -0.745114 -0.709594 -0.082203 5 6 0 -1.946295 -1.408967 -0.177505 6 6 0 -3.151206 -0.697894 -0.273123 7 1 0 -4.091768 1.242500 -0.347831 8 1 0 -1.951616 2.497381 -0.177890 9 1 0 -1.951613 -2.497382 -0.177910 10 1 0 -4.091767 -1.242501 -0.347841 11 8 0 2.584817 0.000006 -1.067476 12 16 0 1.753187 0.000000 0.116107 13 8 0 2.388078 -0.000005 1.415655 14 6 0 0.596868 -1.349505 0.024340 15 1 0 0.660743 -2.018966 0.907305 16 1 0 0.799476 -2.018909 -0.837552 17 6 0 0.596867 1.349505 0.024351 18 1 0 0.799474 2.018916 -0.837536 19 1 0 0.660741 2.018959 0.907321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402347 0.000000 3 C 2.413683 1.393213 0.000000 4 C 2.794056 2.437257 1.419188 0.000000 5 C 2.428953 2.817934 2.437257 1.393213 0.000000 6 C 1.395786 2.428953 2.794056 2.413683 1.402347 7 H 1.089420 2.158651 3.399212 3.883468 3.415017 8 H 2.164774 1.088428 2.158932 3.427754 3.906352 9 H 3.414362 3.906352 3.427754 2.158932 1.088428 10 H 2.157630 3.415017 3.883468 3.399212 2.158651 11 O 5.832668 4.827860 3.544395 3.544395 4.827860 12 S 4.969067 3.969580 2.604680 2.604680 3.969580 13 O 5.832896 4.828056 3.544571 3.544571 4.828056 14 C 4.281165 3.757338 2.460113 1.490554 2.551853 15 H 4.827595 4.441190 3.224995 2.161022 2.888868 16 H 4.827782 4.441314 3.225065 2.161160 2.889108 17 C 3.815906 2.551853 1.490554 2.460113 3.757338 18 H 4.203753 2.889108 2.161160 3.225065 4.441314 19 H 4.203522 2.888868 2.161022 3.224995 4.441190 6 7 8 9 10 6 C 0.000000 7 H 2.157630 0.000000 8 H 3.414362 2.486737 0.000000 9 H 2.164774 4.312291 4.994763 0.000000 10 H 1.089420 2.485001 4.312291 2.486737 0.000000 11 O 5.832668 6.829237 5.254282 5.254282 6.829237 12 S 4.969067 5.993542 4.477601 4.477601 5.993542 13 O 5.832896 6.829503 5.254452 5.254452 6.829503 14 C 3.815906 5.370317 4.618896 2.802371 4.704601 15 H 4.203522 5.899058 5.329115 2.868968 4.976408 16 H 4.203753 5.899227 5.329215 2.869243 4.976634 17 C 4.281165 4.704601 2.802371 4.618896 5.370317 18 H 4.827782 4.976634 2.869243 5.329215 5.899227 19 H 4.827595 4.976408 2.868968 5.329115 5.899058 11 12 13 14 15 11 O 0.000000 12 S 1.446541 0.000000 13 O 2.490912 1.446343 0.000000 14 C 2.639163 1.779511 2.639193 0.000000 15 H 3.417319 2.428097 2.705238 1.109904 0.000000 16 H 2.704870 2.427967 3.417100 1.109959 1.750364 17 C 2.639163 1.779511 2.639193 2.699010 3.482856 18 H 2.704870 2.427967 3.417100 3.482834 4.400933 19 H 3.417319 2.428097 2.705238 3.482856 4.037926 16 17 18 19 16 H 0.000000 17 C 3.482834 0.000000 18 H 4.037824 1.109959 0.000000 19 H 4.400933 1.109904 1.750364 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 -0.000032 -3.112308 0.697893 2 6 0 -0.000007 -1.903610 1.408967 3 6 0 -0.000007 -0.698654 0.709594 4 6 0 -0.000007 -0.698654 -0.709594 5 6 0 -0.000007 -1.903610 -1.408967 6 6 0 -0.000032 -3.112308 -0.697893 7 1 0 -0.000125 -4.055833 1.242500 8 1 0 0.000015 -1.908944 2.497382 9 1 0 0.000015 -1.908944 -2.497382 10 1 0 -0.000125 -4.055833 -1.242500 11 8 0 -1.245559 2.542922 0.000000 12 16 0 0.000090 1.807506 0.000000 13 8 0 1.245353 2.543188 0.000000 14 6 0 0.000068 0.647551 -1.349505 15 1 0 0.875219 0.781059 -2.018963 16 1 0 -0.875145 0.781357 -2.018912 17 6 0 0.000068 0.647551 1.349505 18 1 0 -0.875145 0.781357 2.018912 19 1 0 0.875219 0.781059 2.018963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275185 0.6758337 0.5999857 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 340.9535785716 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\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt Chel.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000073 Ang= 0.01 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=1.13D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101645179123 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 0.000003561 0.000004528 -0.000005013 2 6 -0.000004688 0.000000077 0.000000161 3 6 0.000001230 0.000000222 -0.000001915 4 6 0.000001230 -0.000000222 -0.000001915 5 6 -0.000004688 -0.000000077 0.000000161 6 6 0.000003561 -0.000004528 -0.000005013 7 1 0.000000255 -0.000000499 0.000003362 8 1 0.000000350 -0.000000358 -0.000000813 9 1 0.000000350 0.000000358 -0.000000813 10 1 0.000000255 0.000000499 0.000003362 11 8 -0.000039783 0.000000000 0.000071030 12 16 0.000007279 0.000000001 -0.000146537 13 8 0.000031535 0.000000000 0.000070613 14 6 0.000000570 0.000001509 -0.000010091 15 1 0.000008117 -0.000006198 0.000009710 16 1 -0.000008911 0.000005554 0.000007046 17 6 0.000000570 -0.000001509 -0.000010091 18 1 -0.000008911 -0.000005554 0.000007046 19 1 0.000008117 0.000006198 0.000009710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146537 RMS 0.000024870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080990 RMS 0.000011083 Search for a local minimum. Step number 6 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 4 5 6 DE= -5.15D-07 DEPred=-3.21D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.88D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02615 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06326 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27388 0.27463 0.30560 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44110 0.45689 0.46113 0.46655 0.92317 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.62325920D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18744 -0.20154 -0.00442 0.03176 -0.01324 Iteration 1 RMS(Cart)= 0.00008297 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000119 ClnCor: largest displacement from symmetrization is 1.59D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R2 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R7 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R8 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R9 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R13 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 R14 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 R15 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36278 R16 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36278 R17 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R18 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R19 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R20 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A3 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A4 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A5 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A6 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A7 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A8 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A9 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A10 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A11 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A12 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A13 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A14 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A15 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A18 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A19 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 A20 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A21 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A22 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A23 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A24 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A25 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A26 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A27 1.94738 0.00000 0.00000 -0.00005 -0.00004 1.94735 A28 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A29 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A30 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A31 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A32 1.94738 0.00000 0.00000 -0.00005 -0.00004 1.94735 A33 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A34 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A35 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A36 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 D1 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D2 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D3 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D4 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D7 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D10 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D11 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D12 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D15 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D18 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D19 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01197 D20 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D21 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D22 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D23 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D24 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D25 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D26 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D27 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D28 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D29 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D30 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D31 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01197 D32 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D33 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D34 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D35 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D36 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D37 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D38 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D39 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D40 1.99206 0.00000 -0.00018 0.00004 -0.00015 1.99191 D41 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D42 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D43 0.00003 0.00000 -0.00013 0.00008 -0.00005 -0.00002 D44 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D45 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D46 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D47 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D48 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D49 -1.99206 0.00000 0.00018 -0.00004 0.00015 -1.99191 D50 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D51 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D52 -0.00003 0.00000 0.00013 -0.00008 0.00005 0.00002 D53 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D54 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.421042D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,14) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4465 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.4463 -DE/DX = 0.0001 ! ! R15 R(12,14) 1.7795 -DE/DX = 0.0 ! ! R16 R(12,17) 1.7795 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.11 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4682 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5381 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9938 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4004 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1874 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1315 -DE/DX = 0.0 ! ! A8 A(2,3,17) 124.4447 -DE/DX = 0.0 ! ! A9 A(4,3,17) 115.4238 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1315 -DE/DX = 0.0 ! ! A11 A(3,4,14) 115.4238 -DE/DX = 0.0 ! ! A12 A(5,4,14) 124.4447 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4004 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4122 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1874 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4682 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9938 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5381 -DE/DX = 0.0 ! ! A19 A(11,12,13) 118.869 -DE/DX = 0.0 ! ! A20 A(11,12,14) 109.3527 -DE/DX = 0.0 ! ! A21 A(11,12,17) 109.3527 -DE/DX = 0.0 ! ! A22 A(13,12,14) 109.364 -DE/DX = 0.0 ! ! A23 A(13,12,17) 109.364 -DE/DX = 0.0 ! ! A24 A(14,12,17) 98.6392 -DE/DX = 0.0 ! ! A25 A(4,14,12) 105.2566 -DE/DX = 0.0 ! ! A26 A(4,14,15) 111.5692 -DE/DX = 0.0 ! ! A27 A(4,14,16) 111.5769 -DE/DX = 0.0 ! ! A28 A(12,14,15) 112.2717 -DE/DX = 0.0 ! ! A29 A(12,14,16) 112.2587 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0913 -DE/DX = 0.0 ! ! A31 A(3,17,12) 105.2566 -DE/DX = 0.0 ! ! A32 A(3,17,18) 111.5769 -DE/DX = 0.0 ! ! A33 A(3,17,19) 111.5692 -DE/DX = 0.0 ! ! A34 A(12,17,18) 112.2587 -DE/DX = 0.0 ! ! A35 A(12,17,19) 112.2717 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0913 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0013 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0056 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0058 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0045 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0045 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -179.9977 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0013 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 0.0022 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -179.9968 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 179.9968 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 179.9981 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -57.9912 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 57.976 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) 0.0014 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 122.0121 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -122.0206 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0012 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 180.0013 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 179.9977 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -0.0022 -DE/DX = 0.0 ! ! D27 D(3,4,14,12) -0.0014 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 122.0206 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -122.0121 -DE/DX = 0.0 ! ! D30 D(5,4,14,12) -179.9981 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -57.976 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 57.9912 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -180.0056 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -180.0013 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0058 -DE/DX = 0.0 ! ! D37 D(11,12,14,4) -114.1164 -DE/DX = 0.0 ! ! D38 D(11,12,14,15) 124.3176 -DE/DX = 0.0 ! ! D39 D(11,12,14,16) 7.4517 -DE/DX = 0.0 ! ! D40 D(13,12,14,4) 114.1365 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -7.4295 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -124.2954 -DE/DX = 0.0 ! ! D43 D(17,12,14,4) 0.002 -DE/DX = 0.0 ! ! D44 D(17,12,14,15) -121.5641 -DE/DX = 0.0 ! ! D45 D(17,12,14,16) 121.5701 -DE/DX = 0.0 ! ! D46 D(11,12,17,3) 114.1164 -DE/DX = 0.0 ! ! D47 D(11,12,17,18) -7.4517 -DE/DX = 0.0 ! ! D48 D(11,12,17,19) -124.3176 -DE/DX = 0.0 ! ! D49 D(13,12,17,3) -114.1365 -DE/DX = 0.0 ! ! D50 D(13,12,17,18) 124.2954 -DE/DX = 0.0 ! ! D51 D(13,12,17,19) 7.4295 -DE/DX = 0.0 ! ! D52 D(14,12,17,3) -0.002 -DE/DX = 0.0 ! ! D53 D(14,12,17,18) -121.5701 -DE/DX = 0.0 ! ! D54 D(14,12,17,19) 121.5641 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151206 0.697892 -0.273117 2 6 0 -1.946297 1.408967 -0.177494 3 6 0 -0.745115 0.709594 -0.082197 4 6 0 -0.745114 -0.709594 -0.082203 5 6 0 -1.946295 -1.408967 -0.177505 6 6 0 -3.151206 -0.697894 -0.273123 7 1 0 -4.091768 1.242500 -0.347831 8 1 0 -1.951616 2.497381 -0.177890 9 1 0 -1.951613 -2.497382 -0.177910 10 1 0 -4.091767 -1.242501 -0.347841 11 8 0 2.584817 0.000006 -1.067476 12 16 0 1.753187 0.000000 0.116107 13 8 0 2.388078 -0.000005 1.415655 14 6 0 0.596868 -1.349505 0.024340 15 1 0 0.660743 -2.018966 0.907305 16 1 0 0.799476 -2.018909 -0.837552 17 6 0 0.596867 1.349505 0.024351 18 1 0 0.799474 2.018916 -0.837536 19 1 0 0.660741 2.018959 0.907321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402347 0.000000 3 C 2.413683 1.393213 0.000000 4 C 2.794056 2.437257 1.419188 0.000000 5 C 2.428953 2.817934 2.437257 1.393213 0.000000 6 C 1.395786 2.428953 2.794056 2.413683 1.402347 7 H 1.089420 2.158651 3.399212 3.883468 3.415017 8 H 2.164774 1.088428 2.158932 3.427754 3.906352 9 H 3.414362 3.906352 3.427754 2.158932 1.088428 10 H 2.157630 3.415017 3.883468 3.399212 2.158651 11 O 5.832668 4.827860 3.544395 3.544395 4.827860 12 S 4.969067 3.969580 2.604680 2.604680 3.969580 13 O 5.832896 4.828056 3.544571 3.544571 4.828056 14 C 4.281165 3.757338 2.460113 1.490554 2.551853 15 H 4.827595 4.441190 3.224995 2.161022 2.888868 16 H 4.827782 4.441314 3.225065 2.161160 2.889108 17 C 3.815906 2.551853 1.490554 2.460113 3.757338 18 H 4.203753 2.889108 2.161160 3.225065 4.441314 19 H 4.203522 2.888868 2.161022 3.224995 4.441190 6 7 8 9 10 6 C 0.000000 7 H 2.157630 0.000000 8 H 3.414362 2.486737 0.000000 9 H 2.164774 4.312291 4.994763 0.000000 10 H 1.089420 2.485001 4.312291 2.486737 0.000000 11 O 5.832668 6.829237 5.254282 5.254282 6.829237 12 S 4.969067 5.993542 4.477601 4.477601 5.993542 13 O 5.832896 6.829503 5.254452 5.254452 6.829503 14 C 3.815906 5.370317 4.618896 2.802371 4.704601 15 H 4.203522 5.899058 5.329115 2.868968 4.976408 16 H 4.203753 5.899227 5.329215 2.869243 4.976634 17 C 4.281165 4.704601 2.802371 4.618896 5.370317 18 H 4.827782 4.976634 2.869243 5.329215 5.899227 19 H 4.827595 4.976408 2.868968 5.329115 5.899058 11 12 13 14 15 11 O 0.000000 12 S 1.446541 0.000000 13 O 2.490912 1.446343 0.000000 14 C 2.639163 1.779511 2.639193 0.000000 15 H 3.417319 2.428097 2.705238 1.109904 0.000000 16 H 2.704870 2.427967 3.417100 1.109959 1.750364 17 C 2.639163 1.779511 2.639193 2.699010 3.482856 18 H 2.704870 2.427967 3.417100 3.482834 4.400933 19 H 3.417319 2.428097 2.705238 3.482856 4.037926 16 17 18 19 16 H 0.000000 17 C 3.482834 0.000000 18 H 4.037824 1.109959 0.000000 19 H 4.400933 1.109904 1.750364 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 -0.000032 -3.112308 0.697893 2 6 0 -0.000007 -1.903610 1.408967 3 6 0 -0.000007 -0.698654 0.709594 4 6 0 -0.000007 -0.698654 -0.709594 5 6 0 -0.000007 -1.903610 -1.408967 6 6 0 -0.000032 -3.112308 -0.697893 7 1 0 -0.000125 -4.055833 1.242500 8 1 0 0.000015 -1.908944 2.497382 9 1 0 0.000015 -1.908944 -2.497382 10 1 0 -0.000125 -4.055833 -1.242500 11 8 0 -1.245559 2.542922 0.000000 12 16 0 0.000090 1.807506 0.000000 13 8 0 1.245353 2.543188 0.000000 14 6 0 0.000068 0.647551 -1.349505 15 1 0 0.875219 0.781059 -2.018963 16 1 0 -0.875145 0.781357 -2.018912 17 6 0 0.000068 0.647551 1.349505 18 1 0 -0.875145 0.781357 2.018912 19 1 0 0.875219 0.781059 2.018963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275185 0.6758337 0.5999857 ********************************************************************** 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 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -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 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169651 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956972 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169651 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137211 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842475 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.924259 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 3.555580 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924115 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772861 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797111 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C -0.137211 2 C -0.169651 3 C 0.043028 4 C 0.043028 5 C -0.169651 6 C -0.137211 7 H 0.151145 8 H 0.157525 9 H 0.157525 10 H 0.151145 11 O -0.924259 12 S 2.444420 13 O -0.924115 14 C -0.797111 15 H 0.227112 16 H 0.227139 17 C -0.797111 18 H 0.227139 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012125 3 C 0.043028 4 C 0.043028 5 C -0.012125 6 C 0.013934 11 O -0.924259 12 S 2.444420 13 O -0.924115 14 C -0.342860 17 C -0.342860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0020 Y= -5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409535785716D+02 E-N=-6.097491676933D+02 KE=-3.445633030854D+01 Symmetry A' KE=-2.210929821081D+01 Symmetry A" KE=-1.234703209773D+01 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RPM6|ZDO|C8H8O2S1|SL7514|07-Mar-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.1512062809,0.6978924883,-0.2731170199|C,-1.946 2966378,1.4089665097,-0.177493843|C,-0.7451145759,0.7095936904,-0.0821 973424|C,-0.7451138383,-0.7095940916,-0.0822030883|C,-1.9462951733,-1. 4089673878,-0.177505252|C,-3.1512055554,-0.6978938445,-0.2731226711|H, -4.0917683702,1.2424995458,-0.347830598|H,-1.9516159728,2.4973812308,- 0.1778899152|H,-1.9516133769,-2.4973821111,-0.1779101376|H,-4.09176707 87,-1.2425012746,-0.3478406591|O,2.5848174956,0.0000055192,-1.06747620 15|S,1.7531870189,0.000000295,0.1161074217|O,2.3880779231,-0.000004636 6,1.4156545816|C,0.5968679636,-1.3495047422,0.0243398152|H,0.660742963 6,-2.0189663951,0.907305008|H,0.7994756942,-2.0189085211,-0.8375520267 |C,0.5968665608,1.3495048732,0.0243507428|H,0.7994735957,2.0189158419, -0.8375356786|H,0.660740865,2.0189594427,0.9073213565||Version=EM64W-G 09RevD.01|State=1-A'|HF=-0.1016452|RMSD=4.217e-009|RMSF=2.487e-005|Dip ole=-1.9680259,-0.0000004,-0.1553519|PG=CS [SG(O2S1),X(C8H8)]||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 16:41:13 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt Chel.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1512062809,0.6978924883,-0.2731170199 C,0,-1.9462966378,1.4089665097,-0.177493843 C,0,-0.7451145759,0.7095936904,-0.0821973424 C,0,-0.7451138383,-0.7095940916,-0.0822030883 C,0,-1.9462951733,-1.4089673878,-0.177505252 C,0,-3.1512055554,-0.6978938445,-0.2731226711 H,0,-4.0917683702,1.2424995458,-0.347830598 H,0,-1.9516159728,2.4973812308,-0.1778899152 H,0,-1.9516133769,-2.4973821111,-0.1779101376 H,0,-4.0917670787,-1.2425012746,-0.3478406591 O,0,2.5848174956,0.0000055192,-1.0674762015 S,0,1.7531870189,0.000000295,0.1161074217 O,0,2.3880779231,-0.0000046366,1.4156545816 C,0,0.5968679636,-1.3495047422,0.0243398152 H,0,0.6607429636,-2.0189663951,0.907305008 H,0,0.7994756942,-2.0189085211,-0.8375520267 C,0,0.5968665608,1.3495048732,0.0243507428 H,0,0.7994735957,2.0189158419,-0.8375356786 H,0,0.660740865,2.0189594427,0.9073213565 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3958 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4192 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4465 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4463 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.7795 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.7795 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.11 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.11 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1099 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4682 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.5381 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9938 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4004 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1874 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.4122 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1315 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 124.4447 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 115.4238 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1315 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 115.4238 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 124.4447 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4004 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.4122 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1874 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4682 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.9938 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.5381 calculate D2E/DX2 analytically ! ! A19 A(11,12,13) 118.869 calculate D2E/DX2 analytically ! ! A20 A(11,12,14) 109.3527 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 109.3527 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 109.364 calculate D2E/DX2 analytically ! ! A23 A(13,12,17) 109.364 calculate D2E/DX2 analytically ! ! A24 A(14,12,17) 98.6392 calculate D2E/DX2 analytically ! ! A25 A(4,14,12) 105.2566 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 111.5692 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 111.5769 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 112.2717 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 112.2587 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 104.0913 calculate D2E/DX2 analytically ! ! A31 A(3,17,12) 105.2566 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 111.5769 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 111.5692 calculate D2E/DX2 analytically ! ! A34 A(12,17,18) 112.2587 calculate D2E/DX2 analytically ! ! A35 A(12,17,19) 112.2717 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 104.0913 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0012 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9987 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9944 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0058 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9955 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9955 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0012 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -179.9977 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9987 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 0.0022 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -179.9968 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 179.9968 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 179.9981 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -57.9912 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 57.976 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) 0.0014 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 122.0121 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -122.0206 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0012 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.9987 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 179.9977 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -0.0022 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,12) -0.0014 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 122.0206 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -122.0121 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,12) -179.9981 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -57.976 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 57.9912 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9944 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.9987 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0058 calculate D2E/DX2 analytically ! ! D37 D(11,12,14,4) -114.1164 calculate D2E/DX2 analytically ! ! D38 D(11,12,14,15) 124.3176 calculate D2E/DX2 analytically ! ! D39 D(11,12,14,16) 7.4517 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,4) 114.1365 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -7.4295 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -124.2954 calculate D2E/DX2 analytically ! ! D43 D(17,12,14,4) 0.002 calculate D2E/DX2 analytically ! ! D44 D(17,12,14,15) -121.5641 calculate D2E/DX2 analytically ! ! D45 D(17,12,14,16) 121.5701 calculate D2E/DX2 analytically ! ! D46 D(11,12,17,3) 114.1164 calculate D2E/DX2 analytically ! ! D47 D(11,12,17,18) -7.4517 calculate D2E/DX2 analytically ! ! D48 D(11,12,17,19) -124.3176 calculate D2E/DX2 analytically ! ! D49 D(13,12,17,3) -114.1365 calculate D2E/DX2 analytically ! ! D50 D(13,12,17,18) 124.2954 calculate D2E/DX2 analytically ! ! D51 D(13,12,17,19) 7.4295 calculate D2E/DX2 analytically ! ! D52 D(14,12,17,3) -0.002 calculate D2E/DX2 analytically ! ! D53 D(14,12,17,18) -121.5701 calculate D2E/DX2 analytically ! ! D54 D(14,12,17,19) 121.5641 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 -3.151206 0.697892 -0.273117 2 6 0 -1.946297 1.408967 -0.177494 3 6 0 -0.745115 0.709594 -0.082197 4 6 0 -0.745114 -0.709594 -0.082203 5 6 0 -1.946295 -1.408967 -0.177505 6 6 0 -3.151206 -0.697894 -0.273123 7 1 0 -4.091768 1.242500 -0.347831 8 1 0 -1.951616 2.497381 -0.177890 9 1 0 -1.951613 -2.497382 -0.177910 10 1 0 -4.091767 -1.242501 -0.347841 11 8 0 2.584817 0.000006 -1.067476 12 16 0 1.753187 0.000000 0.116107 13 8 0 2.388078 -0.000005 1.415655 14 6 0 0.596868 -1.349505 0.024340 15 1 0 0.660743 -2.018966 0.907305 16 1 0 0.799476 -2.018909 -0.837552 17 6 0 0.596867 1.349505 0.024351 18 1 0 0.799474 2.018916 -0.837536 19 1 0 0.660741 2.018959 0.907321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402347 0.000000 3 C 2.413683 1.393213 0.000000 4 C 2.794056 2.437257 1.419188 0.000000 5 C 2.428953 2.817934 2.437257 1.393213 0.000000 6 C 1.395786 2.428953 2.794056 2.413683 1.402347 7 H 1.089420 2.158651 3.399212 3.883468 3.415017 8 H 2.164774 1.088428 2.158932 3.427754 3.906352 9 H 3.414362 3.906352 3.427754 2.158932 1.088428 10 H 2.157630 3.415017 3.883468 3.399212 2.158651 11 O 5.832668 4.827860 3.544395 3.544395 4.827860 12 S 4.969067 3.969580 2.604680 2.604680 3.969580 13 O 5.832896 4.828056 3.544571 3.544571 4.828056 14 C 4.281165 3.757338 2.460113 1.490554 2.551853 15 H 4.827595 4.441190 3.224995 2.161022 2.888868 16 H 4.827782 4.441314 3.225065 2.161160 2.889108 17 C 3.815906 2.551853 1.490554 2.460113 3.757338 18 H 4.203753 2.889108 2.161160 3.225065 4.441314 19 H 4.203522 2.888868 2.161022 3.224995 4.441190 6 7 8 9 10 6 C 0.000000 7 H 2.157630 0.000000 8 H 3.414362 2.486737 0.000000 9 H 2.164774 4.312291 4.994763 0.000000 10 H 1.089420 2.485001 4.312291 2.486737 0.000000 11 O 5.832668 6.829237 5.254282 5.254282 6.829237 12 S 4.969067 5.993542 4.477601 4.477601 5.993542 13 O 5.832896 6.829503 5.254452 5.254452 6.829503 14 C 3.815906 5.370317 4.618896 2.802371 4.704601 15 H 4.203522 5.899058 5.329115 2.868968 4.976408 16 H 4.203753 5.899227 5.329215 2.869243 4.976634 17 C 4.281165 4.704601 2.802371 4.618896 5.370317 18 H 4.827782 4.976634 2.869243 5.329215 5.899227 19 H 4.827595 4.976408 2.868968 5.329115 5.899058 11 12 13 14 15 11 O 0.000000 12 S 1.446541 0.000000 13 O 2.490912 1.446343 0.000000 14 C 2.639163 1.779511 2.639193 0.000000 15 H 3.417319 2.428097 2.705238 1.109904 0.000000 16 H 2.704870 2.427967 3.417100 1.109959 1.750364 17 C 2.639163 1.779511 2.639193 2.699010 3.482856 18 H 2.704870 2.427967 3.417100 3.482834 4.400933 19 H 3.417319 2.428097 2.705238 3.482856 4.037926 16 17 18 19 16 H 0.000000 17 C 3.482834 0.000000 18 H 4.037824 1.109959 0.000000 19 H 4.400933 1.109904 1.750364 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 -0.000032 -3.112308 0.697893 2 6 0 -0.000007 -1.903610 1.408967 3 6 0 -0.000007 -0.698654 0.709594 4 6 0 -0.000007 -0.698654 -0.709594 5 6 0 -0.000007 -1.903610 -1.408967 6 6 0 -0.000032 -3.112308 -0.697893 7 1 0 -0.000125 -4.055833 1.242500 8 1 0 0.000015 -1.908944 2.497382 9 1 0 0.000015 -1.908944 -2.497382 10 1 0 -0.000125 -4.055833 -1.242500 11 8 0 -1.245559 2.542922 0.000000 12 16 0 0.000090 1.807506 0.000000 13 8 0 1.245353 2.543188 0.000000 14 6 0 0.000068 0.647551 -1.349505 15 1 0 0.875219 0.781059 -2.018963 16 1 0 -0.875145 0.781357 -2.018912 17 6 0 0.000068 0.647551 1.349505 18 1 0 -0.875145 0.781357 2.018912 19 1 0 0.875219 0.781059 2.018963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275185 0.6758337 0.5999857 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 340.9535785716 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\sl7514\Desktop\Transition States Lab\Exercise 3\Product Opt Chel.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) = -0.101645179127 A.U. after 2 cycles NFock= 1 Conv=0.62D-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=5.42D-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= 30 RMS=6.93D-06 Max=7.00D-05 NDo= 36 LinEq1: Iter= 8 NonCon= 18 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 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -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 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169651 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956972 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169651 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137211 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842475 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.924259 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 3.555580 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924115 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772861 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797111 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C -0.137211 2 C -0.169651 3 C 0.043028 4 C 0.043028 5 C -0.169651 6 C -0.137211 7 H 0.151145 8 H 0.157525 9 H 0.157525 10 H 0.151145 11 O -0.924259 12 S 2.444420 13 O -0.924115 14 C -0.797111 15 H 0.227112 16 H 0.227139 17 C -0.797111 18 H 0.227139 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012125 3 C 0.043028 4 C 0.043028 5 C -0.012125 6 C 0.013934 11 O -0.924259 12 S 2.444420 13 O -0.924115 14 C -0.342860 17 C -0.342860 APT charges: 1 1 C -0.187213 2 C -0.190015 3 C 0.143811 4 C 0.143811 5 C -0.190015 6 C -0.187213 7 H 0.190203 8 H 0.187672 9 H 0.187672 10 H 0.190203 11 O -1.256594 12 S 3.458279 13 O -1.256604 14 C -1.157966 15 H 0.270492 16 H 0.270518 17 C -1.157966 18 H 0.270518 19 H 0.270492 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002990 2 C -0.002342 3 C 0.143811 4 C 0.143811 5 C -0.002342 6 C 0.002990 11 O -1.256594 12 S 3.458279 13 O -1.256604 14 C -0.616956 17 C -0.616956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0020 Y= -5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409535785716D+02 E-N=-6.097491677042D+02 KE=-3.445633030503D+01 Symmetry A' KE=-2.210929820847D+01 Symmetry A" KE=-1.234703209656D+01 Exact polarizability: 44.201 0.001 112.244 0.000 0.000 85.578 Approx polarizability: 34.355 0.001 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 --- -2.8187 -0.9696 -0.0865 -0.0094 0.4756 1.7154 Low frequencies --- 51.5823 127.8423 230.4201 Diagonal vibrational polarizability: 100.3582683 45.6475927 41.5357775 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 -- 51.5823 127.8423 230.4201 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 6.9442 0.0000 11.8033 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 2 6 0.03 0.00 0.00 0.22 0.00 0.00 0.16 0.00 0.00 3 6 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 4 6 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 0.00 0.00 5 6 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 6 6 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 7 1 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 0.00 0.00 8 1 0.03 0.00 0.00 0.39 0.00 0.00 0.27 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 8 0.13 0.23 0.00 0.00 0.00 -0.18 -0.01 0.08 0.00 12 16 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 13 8 0.13 -0.23 0.00 0.00 0.00 0.18 -0.01 -0.08 0.00 14 6 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 15 1 -0.33 0.01 -0.14 0.23 -0.07 0.13 -0.19 0.15 -0.13 16 1 -0.33 -0.01 0.14 0.23 0.07 -0.13 -0.19 -0.15 0.13 17 6 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 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 -- 263.4052 298.7352 299.2857 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.8228 19.6850 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 -0.24 0.00 0.00 -0.07 -0.16 2 6 0.02 0.00 0.00 0.00 -0.21 -0.03 0.00 -0.16 0.04 3 6 -0.03 0.00 0.00 0.00 -0.17 -0.01 0.00 -0.03 0.25 4 6 0.03 0.00 0.00 0.00 -0.17 0.01 0.00 0.03 0.25 5 6 -0.02 0.00 0.00 0.00 -0.21 0.03 0.00 0.16 0.04 6 6 -0.04 0.00 0.00 0.00 -0.24 0.00 0.00 0.07 -0.16 7 1 0.09 0.00 0.00 0.00 -0.22 0.02 0.00 -0.14 -0.28 8 1 0.03 0.00 0.00 0.00 -0.21 -0.03 0.00 -0.37 0.04 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 8 0.00 0.00 0.22 0.16 0.42 0.00 0.00 0.00 -0.23 12 16 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.01 13 8 0.00 0.00 -0.22 -0.16 0.42 0.00 0.00 0.00 -0.23 14 6 0.18 0.00 0.00 0.00 -0.08 0.12 0.00 -0.05 0.16 15 1 0.38 -0.03 0.24 0.00 -0.10 0.11 0.00 -0.10 0.13 16 1 0.38 0.03 -0.24 0.00 -0.10 0.11 0.00 -0.10 0.13 17 6 -0.18 0.00 0.00 0.00 -0.08 -0.12 0.00 0.05 0.16 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 -- 324.9288 403.9906 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2460 0.8036 IR Inten -- 7.3908 14.1432 154.1439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 -0.05 -0.05 2 6 0.01 0.00 0.00 -0.17 0.00 0.00 0.00 -0.11 0.08 3 6 -0.01 0.00 0.00 0.20 0.00 0.00 0.00 -0.02 0.18 4 6 -0.01 0.00 0.00 0.20 0.00 0.00 0.00 0.02 0.18 5 6 0.01 0.00 0.00 -0.17 0.00 0.00 0.00 0.11 0.08 6 6 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.05 -0.05 7 1 -0.04 0.00 0.00 0.12 0.00 0.00 0.00 -0.11 -0.15 8 1 0.03 0.00 0.00 -0.57 0.00 0.00 0.00 -0.23 0.08 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 8 0.02 -0.17 0.00 -0.01 0.02 0.00 0.00 0.00 0.23 12 16 0.12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.27 13 8 0.02 0.17 0.00 -0.01 -0.02 0.00 0.00 0.00 0.23 14 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.13 15 1 -0.36 -0.01 -0.30 -0.12 0.13 -0.12 0.00 -0.30 -0.17 16 1 -0.36 0.01 0.30 -0.12 -0.13 0.12 0.00 -0.30 -0.17 17 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.13 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 -- 454.9642 495.8711 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 138.0195 1.5843 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.00 0.00 0.25 0.00 0.00 -0.20 0.17 2 6 -0.09 0.00 0.00 0.00 0.13 0.16 0.00 -0.18 0.10 3 6 -0.13 0.00 0.00 0.00 -0.01 0.01 0.00 -0.22 -0.05 4 6 0.13 0.00 0.00 0.00 -0.01 -0.01 0.00 0.22 -0.05 5 6 0.09 0.00 0.00 0.00 0.13 -0.16 0.00 0.18 0.10 6 6 -0.19 0.00 0.00 0.00 0.25 0.00 0.00 0.20 0.17 7 1 0.56 0.00 0.00 0.00 0.19 -0.09 0.00 -0.28 0.00 8 1 -0.20 0.00 0.00 0.00 0.14 0.15 0.00 -0.04 0.10 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 8 0.00 0.00 0.00 0.36 0.17 0.00 0.00 0.00 -0.06 12 16 0.00 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.01 13 8 0.00 0.00 0.00 -0.36 0.17 0.00 0.00 0.00 -0.06 14 6 0.00 0.00 0.00 0.00 -0.12 -0.12 0.00 0.23 -0.11 15 1 -0.13 0.10 -0.13 -0.02 -0.09 -0.15 -0.01 0.27 -0.12 16 1 -0.13 -0.10 0.13 0.02 -0.09 -0.15 0.01 0.27 -0.12 17 6 0.00 0.00 0.00 0.00 -0.12 0.12 0.00 -0.23 -0.11 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 -- 586.9466 637.9520 796.5455 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 18.4446 0.0000 43.9329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.02 0.08 0.00 0.00 0.06 0.00 0.00 2 6 0.00 0.00 0.31 -0.10 0.00 0.00 0.05 0.00 0.00 3 6 0.00 -0.18 0.00 0.23 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 -0.18 0.00 -0.23 0.00 0.00 -0.02 0.00 0.00 5 6 0.00 0.00 -0.31 0.10 0.00 0.00 0.05 0.00 0.00 6 6 0.00 0.20 -0.02 -0.08 0.00 0.00 0.06 0.00 0.00 7 1 0.00 0.08 -0.17 0.23 0.00 0.00 -0.56 0.00 0.00 8 1 0.00 0.01 0.29 -0.41 0.00 0.00 -0.39 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 8 -0.09 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 12 16 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.09 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 14 6 0.00 -0.11 0.20 -0.06 0.00 0.00 -0.04 0.00 0.00 15 1 0.02 -0.16 0.21 0.15 -0.18 0.22 0.06 -0.06 0.09 16 1 -0.02 -0.16 0.21 0.15 0.18 -0.22 0.06 0.06 -0.09 17 6 0.00 -0.11 -0.20 0.06 0.00 0.00 -0.04 0.00 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 -- 797.9095 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 40.0749 15.4580 198.9655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.28 -0.17 0.00 -0.08 0.01 2 6 0.00 0.03 -0.06 0.00 0.05 0.24 0.00 -0.05 0.01 3 6 0.00 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 0.02 4 6 0.00 0.01 0.01 0.00 0.09 0.05 0.00 0.00 0.02 5 6 0.00 0.03 0.06 0.00 -0.05 0.24 0.00 0.05 0.01 6 6 0.00 -0.03 0.01 0.00 -0.28 -0.17 0.00 0.08 0.01 7 1 0.00 0.01 0.06 0.00 0.30 -0.08 0.00 -0.13 -0.09 8 1 0.00 0.04 -0.06 0.00 -0.15 0.22 0.00 -0.10 0.01 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 8 0.07 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 12 16 0.00 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 0.25 13 8 -0.07 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 14 6 0.00 0.15 0.32 0.00 0.13 -0.14 0.00 -0.24 -0.30 15 1 0.02 0.26 0.32 -0.02 0.20 -0.13 -0.03 -0.25 -0.27 16 1 -0.02 0.26 0.32 0.02 0.20 -0.13 0.03 -0.25 -0.27 17 6 0.00 0.15 -0.32 0.00 -0.13 -0.14 0.00 0.24 -0.30 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 -- 874.6259 885.0646 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 9.9400 60.1249 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.06 0.00 0.05 0.00 0.00 2 6 0.06 0.00 0.00 0.00 0.08 -0.17 -0.02 0.00 0.00 3 6 0.06 0.00 0.00 0.00 0.03 -0.11 -0.05 0.00 0.00 4 6 -0.06 0.00 0.00 0.00 0.03 0.11 -0.05 0.00 0.00 5 6 -0.06 0.00 0.00 0.00 0.08 0.17 -0.02 0.00 0.00 6 6 -0.03 0.00 0.00 0.00 0.06 0.00 0.05 0.00 0.00 7 1 -0.18 0.00 0.00 0.00 0.13 0.10 -0.29 0.00 0.00 8 1 -0.42 0.00 0.00 0.00 0.26 -0.16 0.07 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 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 0.06 0.00 12 16 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.06 0.00 14 6 0.12 0.00 0.00 0.00 -0.17 0.08 0.15 0.00 0.00 15 1 -0.16 -0.07 -0.32 0.03 -0.37 0.08 -0.18 -0.06 -0.39 16 1 -0.16 0.07 0.32 -0.03 -0.37 0.08 -0.18 0.06 0.39 17 6 -0.12 0.00 0.00 0.00 -0.17 -0.08 0.15 0.00 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 -- 913.2307 956.4805 983.6270 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.8419 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 2 6 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 3 6 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 4 6 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 5 6 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 6 6 0.05 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 7 1 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 0.00 0.00 8 1 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 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 8 0.00 0.00 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 14 6 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 15 1 -0.09 -0.16 -0.21 0.03 0.17 0.10 0.00 0.07 0.02 16 1 -0.09 0.16 0.21 0.03 -0.17 -0.10 0.00 -0.07 -0.02 17 6 -0.07 0.00 0.00 -0.03 0.00 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 -- 1028.4417 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 428.4250 94.1961 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.06 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.08 0.04 -0.03 0.00 0.00 -0.02 0.00 0.00 3 6 0.00 0.03 -0.05 0.06 0.00 0.00 0.08 0.00 0.00 4 6 0.00 0.03 0.05 0.06 0.00 0.00 -0.08 0.00 0.00 5 6 0.00 -0.08 -0.04 -0.03 0.00 0.00 0.02 0.00 0.00 6 6 0.00 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.10 -0.14 -0.02 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.03 0.04 0.16 0.00 0.00 0.08 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 8 0.50 -0.32 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 12 16 0.00 0.35 0.00 0.02 0.00 0.00 0.00 0.00 0.00 13 8 -0.50 -0.32 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 14 6 0.00 0.03 -0.03 -0.04 0.00 0.00 0.04 0.00 0.00 15 1 0.05 -0.10 0.07 0.05 -0.48 0.00 -0.04 0.49 0.02 16 1 -0.05 -0.12 0.07 0.05 0.48 0.00 -0.04 -0.49 -0.02 17 6 0.00 0.03 0.03 -0.04 0.00 0.00 -0.04 0.00 0.00 18 1 -0.05 -0.12 -0.07 0.05 0.48 0.00 0.04 0.49 -0.02 19 1 0.05 -0.10 -0.07 0.05 -0.48 0.00 0.04 -0.49 0.02 28 29 30 A' A' A" Frequencies -- 1076.2881 1136.9220 1146.4478 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 73.3536 16.4509 9.9419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 2 6 0.00 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 3 6 0.00 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 4 6 0.00 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 5 6 0.00 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 6 6 0.00 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 7 1 0.00 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 8 1 0.00 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 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 8 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 13 8 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 15 1 0.01 0.00 0.03 0.01 0.03 0.01 -0.05 0.08 -0.08 16 1 -0.01 0.00 0.03 -0.01 0.03 0.01 0.05 0.08 -0.08 17 6 0.00 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 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 -- 1185.7187 1204.2266 1209.1096 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 648.4212 128.8478 29.8191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 7 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.15 8 1 0.01 0.00 0.00 0.00 0.24 -0.01 0.00 0.11 -0.01 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 0.15 11 8 -0.26 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.30 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 8 -0.26 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.00 0.00 0.00 0.04 0.06 0.00 -0.05 -0.06 15 1 0.10 0.33 0.26 -0.26 -0.18 -0.34 0.27 0.19 0.34 16 1 0.09 -0.33 -0.26 0.26 -0.18 -0.34 -0.27 0.19 0.35 17 6 -0.07 0.00 0.00 0.00 -0.04 0.06 0.00 -0.05 0.06 18 1 0.09 -0.33 0.26 -0.26 0.18 -0.34 -0.27 0.19 -0.35 19 1 0.10 0.33 -0.26 0.26 0.18 -0.34 0.27 0.19 -0.34 34 35 36 A" A' A' Frequencies -- 1219.2355 1232.4374 1246.4577 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 60.1695 116.1385 286.5325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.05 0.00 0.06 0.02 2 6 0.00 -0.03 0.00 0.00 -0.05 0.02 0.00 -0.05 -0.04 3 6 0.00 -0.07 -0.03 0.00 0.02 -0.03 0.00 -0.03 -0.03 4 6 0.00 0.07 -0.03 0.00 0.02 0.03 0.00 -0.03 0.03 5 6 0.00 0.03 0.00 0.00 -0.05 -0.02 0.00 -0.05 0.04 6 6 0.00 -0.02 -0.01 0.00 0.02 -0.05 0.00 0.06 -0.02 7 1 0.00 0.15 0.22 0.00 0.25 0.44 0.00 0.21 0.26 8 1 0.00 0.05 0.00 0.00 -0.31 0.02 0.00 -0.05 -0.04 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.04 0.00 0.00 0.04 -0.03 0.00 -0.08 0.00 15 1 0.18 -0.39 0.14 0.16 -0.14 0.16 -0.15 0.39 -0.09 16 1 -0.18 -0.39 0.14 -0.16 -0.14 0.16 0.15 0.39 -0.09 17 6 0.00 -0.04 0.00 0.00 0.04 0.03 0.00 -0.08 0.00 18 1 0.18 0.39 0.14 -0.16 -0.14 -0.16 0.15 0.39 0.09 19 1 -0.18 0.39 0.14 0.16 -0.14 -0.16 -0.15 0.39 0.09 37 38 39 A" A" A' Frequencies -- 1256.0959 1288.6220 1374.3365 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 61.8036 0.9969 56.1117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.05 0.00 -0.11 0.17 2 6 0.00 -0.02 0.05 0.00 0.07 -0.01 0.00 0.09 0.10 3 6 0.00 -0.06 -0.14 0.00 0.07 0.00 0.00 0.22 -0.01 4 6 0.00 0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.01 5 6 0.00 0.02 0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 6 6 0.00 -0.01 0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 7 1 0.00 0.06 0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 8 1 0.00 -0.62 0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 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 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 12 16 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 14 6 0.00 -0.09 0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 15 1 -0.13 -0.03 -0.11 0.02 -0.22 -0.04 -0.04 0.15 0.04 16 1 0.13 -0.03 -0.11 -0.02 -0.22 -0.04 0.04 0.15 0.04 17 6 0.00 0.09 0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 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 -- 1498.3633 1519.2195 1642.0483 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.8891 75.9076 0.8611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 0.17 0.00 0.06 -0.07 0.00 0.11 0.45 2 6 0.00 -0.07 -0.19 0.00 -0.23 0.01 0.00 0.07 -0.21 3 6 0.00 -0.21 0.07 0.00 0.22 0.29 0.00 -0.21 0.34 4 6 0.00 0.21 0.07 0.00 0.22 -0.29 0.00 -0.21 -0.34 5 6 0.00 0.07 -0.19 0.00 -0.23 -0.01 0.00 0.07 0.21 6 6 0.00 -0.25 0.17 0.00 0.06 0.07 0.00 0.11 -0.45 7 1 0.00 -0.17 -0.50 0.00 0.16 0.14 0.00 -0.15 -0.11 8 1 0.00 0.01 -0.16 0.00 0.46 0.03 0.00 -0.08 -0.12 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.08 0.01 0.00 -0.08 0.07 0.00 0.05 0.00 15 1 0.01 0.05 0.03 0.02 -0.13 0.02 0.02 -0.09 -0.02 16 1 -0.01 0.05 0.03 -0.02 -0.13 0.02 -0.02 -0.09 -0.02 17 6 0.00 0.08 0.01 0.00 -0.08 -0.07 0.00 0.05 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 -- 1660.0080 2657.8711 2659.1747 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.9065 0.0004 325.0594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.14 0.05 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.05 -0.01 -0.06 0.00 0.00 0.06 0.00 0.00 15 1 -0.03 -0.03 -0.02 0.38 0.07 -0.32 -0.38 -0.07 0.32 16 1 0.03 -0.03 -0.02 0.38 -0.07 0.32 -0.38 0.07 -0.32 17 6 0.00 -0.05 -0.01 0.06 0.00 0.00 0.06 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 -- 2740.0805 2745.4390 2747.2006 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 257.3678 24.6339 4.0827 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 0.04 -0.03 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 7 1 0.00 0.06 -0.03 0.00 -0.02 0.01 0.00 -0.55 0.32 8 1 0.00 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 0.01 15 1 0.39 0.06 -0.29 -0.38 -0.06 0.29 0.06 0.01 -0.05 16 1 -0.39 0.06 -0.29 0.38 -0.06 0.29 -0.06 0.01 -0.05 17 6 0.00 0.01 0.04 0.00 0.01 0.04 0.00 0.00 0.01 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 -- 2753.8325 2758.3000 2767.5532 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.8886 329.5427 80.8517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 2 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 6 6 0.00 0.04 0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 7 1 0.00 -0.45 0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 8 1 0.00 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 0.50 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 15 1 -0.06 -0.01 0.05 -0.05 -0.01 0.04 0.08 0.01 -0.06 16 1 0.06 -0.01 0.05 0.05 -0.01 0.04 -0.08 0.01 -0.06 17 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036812670.392303007.97367 X 0.00001 0.00000 1.00000 Y 1.00000 0.00000 -0.00001 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): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46745 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.22 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 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= 0.101643 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= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 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 1.462 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 0.176795D-46 -46.752530 -107.651677 Total V=0 0.786093D+16 15.895474 36.600681 Vib (Bot) 0.240894D-60 -60.618175 -139.578506 Vib (Bot) 1 0.400701D+01 0.602821 1.388047 Vib (Bot) 2 0.159552D+01 0.202902 0.467199 Vib (Bot) 3 0.854622D+00 -0.068226 -0.157096 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306327 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550224 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821215 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375402D+00 -0.425503 -0.979757 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107110D+03 2.029828 4.673852 Vib (V=0) 1 0.453809D+01 0.656873 1.512506 Vib (V=0) 2 0.217203D+01 0.336865 0.775661 Vib (V=0) 3 0.149014D+01 0.173227 0.398871 Vib (V=0) 4 0.138989D+01 0.142982 0.329227 Vib (V=0) 5 0.130984D+01 0.117219 0.269907 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116596D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003563 0.000004532 -0.000005013 2 6 -0.000004693 0.000000077 0.000000160 3 6 0.000001233 0.000000218 -0.000001915 4 6 0.000001233 -0.000000218 -0.000001915 5 6 -0.000004693 -0.000000077 0.000000160 6 6 0.000003563 -0.000004532 -0.000005013 7 1 0.000000255 -0.000000499 0.000003362 8 1 0.000000350 -0.000000357 -0.000000812 9 1 0.000000350 0.000000357 -0.000000812 10 1 0.000000255 0.000000499 0.000003362 11 8 -0.000039784 0.000000000 0.000071032 12 16 0.000007279 0.000000001 -0.000146537 13 8 0.000031535 0.000000000 0.000070612 14 6 0.000000571 0.000001510 -0.000010091 15 1 0.000008117 -0.000006198 0.000009710 16 1 -0.000008911 0.000005554 0.000007046 17 6 0.000000571 -0.000001510 -0.000010091 18 1 -0.000008911 -0.000005554 0.000007046 19 1 0.000008117 0.000006198 0.000009710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146537 RMS 0.000024871 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080991 RMS 0.000011083 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 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007844 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.83D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R2 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R7 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R8 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R9 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R13 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 R14 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 R15 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R16 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R17 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R18 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R19 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R20 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A3 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A4 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A5 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A6 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A7 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A8 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A9 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A10 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A11 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A12 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A13 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A14 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A15 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A18 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A19 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 A20 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A21 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A22 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A23 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A24 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A25 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A26 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A27 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A28 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A29 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A30 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A31 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A32 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A33 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A34 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A35 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A36 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D3 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D4 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D7 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D10 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D11 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D12 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D15 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D18 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D19 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D20 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D21 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D22 -2.12966 0.00000 0.00000 0.00008 0.00008 -2.12959 D23 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D24 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D25 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D26 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D27 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D28 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 D29 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D30 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D31 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D32 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D35 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D36 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D37 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D38 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D39 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 D40 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D41 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D42 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D43 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D44 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D45 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D46 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D47 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D48 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D49 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D50 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D51 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D52 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D53 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D54 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.246496D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,14) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4465 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.4463 -DE/DX = 0.0001 ! ! R15 R(12,14) 1.7795 -DE/DX = 0.0 ! ! R16 R(12,17) 1.7795 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.11 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4682 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5381 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9938 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4004 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1874 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1315 -DE/DX = 0.0 ! ! A8 A(2,3,17) 124.4447 -DE/DX = 0.0 ! ! A9 A(4,3,17) 115.4238 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1315 -DE/DX = 0.0 ! ! A11 A(3,4,14) 115.4238 -DE/DX = 0.0 ! ! A12 A(5,4,14) 124.4447 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4004 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4122 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1874 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4682 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9938 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5381 -DE/DX = 0.0 ! ! A19 A(11,12,13) 118.869 -DE/DX = 0.0 ! ! A20 A(11,12,14) 109.3527 -DE/DX = 0.0 ! ! A21 A(11,12,17) 109.3527 -DE/DX = 0.0 ! ! A22 A(13,12,14) 109.364 -DE/DX = 0.0 ! ! A23 A(13,12,17) 109.364 -DE/DX = 0.0 ! ! A24 A(14,12,17) 98.6392 -DE/DX = 0.0 ! ! A25 A(4,14,12) 105.2566 -DE/DX = 0.0 ! ! A26 A(4,14,15) 111.5692 -DE/DX = 0.0 ! ! A27 A(4,14,16) 111.5769 -DE/DX = 0.0 ! ! A28 A(12,14,15) 112.2717 -DE/DX = 0.0 ! ! A29 A(12,14,16) 112.2587 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0913 -DE/DX = 0.0 ! ! A31 A(3,17,12) 105.2566 -DE/DX = 0.0 ! ! A32 A(3,17,18) 111.5769 -DE/DX = 0.0 ! ! A33 A(3,17,19) 111.5692 -DE/DX = 0.0 ! ! A34 A(12,17,18) 112.2587 -DE/DX = 0.0 ! ! A35 A(12,17,19) 112.2717 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0913 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0013 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9944 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0058 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9955 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9955 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 180.0023 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9987 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 0.0022 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 180.0032 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -180.0032 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) -180.0019 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -57.9912 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 57.976 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) 0.0014 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 122.0121 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -122.0206 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0012 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 180.0013 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 179.9977 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -0.0022 -DE/DX = 0.0 ! ! D27 D(3,4,14,12) -0.0014 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 122.0206 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -122.0121 -DE/DX = 0.0 ! ! D30 D(5,4,14,12) 180.0019 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -57.976 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 57.9912 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9944 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.9987 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0058 -DE/DX = 0.0 ! ! D37 D(11,12,14,4) -114.1164 -DE/DX = 0.0 ! ! D38 D(11,12,14,15) 124.3176 -DE/DX = 0.0 ! ! D39 D(11,12,14,16) 7.4517 -DE/DX = 0.0 ! ! D40 D(13,12,14,4) 114.1365 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -7.4295 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -124.2954 -DE/DX = 0.0 ! ! D43 D(17,12,14,4) 0.002 -DE/DX = 0.0 ! ! D44 D(17,12,14,15) -121.5641 -DE/DX = 0.0 ! ! D45 D(17,12,14,16) 121.5701 -DE/DX = 0.0 ! ! D46 D(11,12,17,3) 114.1164 -DE/DX = 0.0 ! ! D47 D(11,12,17,18) -7.4517 -DE/DX = 0.0 ! ! D48 D(11,12,17,19) -124.3176 -DE/DX = 0.0 ! ! D49 D(13,12,17,3) -114.1365 -DE/DX = 0.0 ! ! D50 D(13,12,17,18) 124.2954 -DE/DX = 0.0 ! ! D51 D(13,12,17,19) 7.4295 -DE/DX = 0.0 ! ! D52 D(14,12,17,3) -0.002 -DE/DX = 0.0 ! ! D53 D(14,12,17,18) -121.5701 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 16:41:20 2017.