Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5372. 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 15-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\cheletropic product PM6.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; ----------------------- cheletropic product PM6 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.14039 2.614 -0.70765 C -0.01 1.40925 -1.42158 C -0.16085 0.22399 -0.70305 C -0.16085 0.22399 0.70305 C -0.01 1.40925 1.42158 C 0.14039 2.614 0.70765 H 0.25565 3.5356 -1.23896 H -0.0085 1.40375 -2.49156 H -0.0085 1.40375 2.49156 H 0.25565 3.5356 1.23896 C -0.32896 -1.19159 1.30455 H -1.36239 -1.39571 1.49231 H 0.21183 -1.32614 2.21798 C -0.32896 -1.19159 -1.30455 H -1.36239 -1.39571 -1.49231 H 0.21183 -1.32614 -2.21798 S 0.2901 -2.20873 0. O -0.23014 -3.79563 0. O 1.95514 -2.33737 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4084 estimate D2E/DX2 ! ! R2 R(1,6) 1.4153 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3942 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.4061 estimate D2E/DX2 ! ! R7 R(3,14) 1.5472 estimate D2E/DX2 ! ! R8 R(4,5) 1.3942 estimate D2E/DX2 ! ! R9 R(4,11) 1.5472 estimate D2E/DX2 ! ! R10 R(5,6) 1.4084 estimate D2E/DX2 ! ! R11 R(5,9) 1.07 estimate D2E/DX2 ! ! R12 R(6,10) 1.07 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(11,17) 1.7663 estimate D2E/DX2 ! ! R16 R(14,15) 1.07 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! R18 R(14,17) 1.7663 estimate D2E/DX2 ! ! R19 R(17,18) 1.67 estimate D2E/DX2 ! ! R20 R(17,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4567 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.7717 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.7717 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.5221 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.739 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.739 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.0211 estimate D2E/DX2 ! ! A8 A(2,3,14) 126.0996 estimate D2E/DX2 ! ! A9 A(4,3,14) 112.8773 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.0211 estimate D2E/DX2 ! ! A11 A(3,4,11) 112.8773 estimate D2E/DX2 ! ! A12 A(5,4,11) 126.0996 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.5221 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.739 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.739 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4567 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.7717 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.7717 estimate D2E/DX2 ! ! A19 A(4,11,12) 110.3458 estimate D2E/DX2 ! ! A20 A(4,11,13) 113.0792 estimate D2E/DX2 ! ! A21 A(4,11,17) 101.6338 estimate D2E/DX2 ! ! A22 A(12,11,13) 108.3218 estimate D2E/DX2 ! ! A23 A(12,11,17) 110.9935 estimate D2E/DX2 ! ! A24 A(13,11,17) 112.3933 estimate D2E/DX2 ! ! A25 A(3,14,15) 110.3458 estimate D2E/DX2 ! ! A26 A(3,14,16) 113.0792 estimate D2E/DX2 ! ! A27 A(3,14,17) 101.6338 estimate D2E/DX2 ! ! A28 A(15,14,16) 108.3218 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.9935 estimate D2E/DX2 ! ! A30 A(16,14,17) 112.3933 estimate D2E/DX2 ! ! A31 A(11,17,14) 95.2243 estimate D2E/DX2 ! ! A32 A(11,17,18) 115.9783 estimate D2E/DX2 ! ! A33 A(11,17,19) 113.1916 estimate D2E/DX2 ! ! A34 A(14,17,18) 115.9783 estimate D2E/DX2 ! ! A35 A(14,17,19) 113.1916 estimate D2E/DX2 ! ! A36 A(18,17,19) 103.7332 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.134 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.8649 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.8788 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.1222 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9872 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9872 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.1348 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -179.5866 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.8641 estimate D2E/DX2 ! ! D12 D(8,2,3,14) 0.4124 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.5192 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 179.5192 estimate D2E/DX2 ! ! D16 D(14,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,14,15) -87.8354 estimate D2E/DX2 ! ! D18 D(2,3,14,16) 33.6613 estimate D2E/DX2 ! ! D19 D(2,3,14,17) 154.3597 estimate D2E/DX2 ! ! D20 D(4,3,14,15) 92.6745 estimate D2E/DX2 ! ! D21 D(4,3,14,16) -145.8288 estimate D2E/DX2 ! ! D22 D(4,3,14,17) -25.1303 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1348 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.8641 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.5866 estimate D2E/DX2 ! ! D26 D(11,4,5,9) -0.4124 estimate D2E/DX2 ! ! D27 D(3,4,11,12) -92.6745 estimate D2E/DX2 ! ! D28 D(3,4,11,13) 145.8288 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 25.1303 estimate D2E/DX2 ! ! D30 D(5,4,11,12) 87.8354 estimate D2E/DX2 ! ! D31 D(5,4,11,13) -33.6613 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -154.3597 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.134 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.8788 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.8649 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.1222 estimate D2E/DX2 ! ! D37 D(4,11,17,14) -35.4786 estimate D2E/DX2 ! ! D38 D(4,11,17,18) -157.7446 estimate D2E/DX2 ! ! D39 D(4,11,17,19) 82.516 estimate D2E/DX2 ! ! D40 D(12,11,17,14) 81.8583 estimate D2E/DX2 ! ! D41 D(12,11,17,18) -40.4077 estimate D2E/DX2 ! ! D42 D(12,11,17,19) -160.1471 estimate D2E/DX2 ! ! D43 D(13,11,17,14) -156.6567 estimate D2E/DX2 ! ! D44 D(13,11,17,18) 81.0774 estimate D2E/DX2 ! ! D45 D(13,11,17,19) -38.6621 estimate D2E/DX2 ! ! D46 D(3,14,17,11) 35.4786 estimate D2E/DX2 ! ! D47 D(3,14,17,18) 157.7446 estimate D2E/DX2 ! ! D48 D(3,14,17,19) -82.516 estimate D2E/DX2 ! ! D49 D(15,14,17,11) -81.8583 estimate D2E/DX2 ! ! D50 D(15,14,17,18) 40.4077 estimate D2E/DX2 ! ! D51 D(15,14,17,19) 160.1471 estimate D2E/DX2 ! ! D52 D(16,14,17,11) 156.6567 estimate D2E/DX2 ! ! D53 D(16,14,17,18) -81.0774 estimate D2E/DX2 ! ! D54 D(16,14,17,19) 38.6621 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 0.140393 2.614005 -0.707653 2 6 0 -0.010002 1.409255 -1.421576 3 6 0 -0.160852 0.223989 -0.703052 4 6 0 -0.160852 0.223989 0.703052 5 6 0 -0.010002 1.409255 1.421576 6 6 0 0.140393 2.614005 0.707653 7 1 0 0.255650 3.535597 -1.238956 8 1 0 -0.008503 1.403754 -2.491561 9 1 0 -0.008503 1.403754 2.491561 10 1 0 0.255650 3.535597 1.238956 11 6 0 -0.328956 -1.191594 1.304553 12 1 0 -1.362388 -1.395712 1.492312 13 1 0 0.211835 -1.326141 2.217976 14 6 0 -0.328956 -1.191594 -1.304553 15 1 0 -1.362388 -1.395712 -1.492312 16 1 0 0.211835 -1.326141 -2.217976 17 16 0 0.290100 -2.208730 0.000000 18 8 0 -0.230140 -3.795630 0.000000 19 8 0 1.955138 -2.337366 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408449 0.000000 3 C 2.408930 1.394234 0.000000 4 C 2.791597 2.437552 1.406105 0.000000 5 C 2.451052 2.843153 2.437552 1.394234 0.000000 6 C 1.415306 2.451052 2.791597 2.408930 1.408449 7 H 1.070000 2.150640 3.380446 3.861557 3.416187 8 H 2.160835 1.070000 2.147980 3.408902 3.913142 9 H 3.423718 3.913142 3.408902 2.147980 1.070000 10 H 2.156827 3.416187 3.861557 3.380446 2.150640 11 C 4.330339 3.781260 2.462237 1.547235 2.622945 12 H 4.814148 4.264685 2.981065 2.165653 3.114770 13 H 4.908071 4.558283 3.327793 2.199271 2.857596 14 C 3.880613 2.622945 1.547235 2.462237 3.781260 15 H 4.353375 3.114770 2.165653 2.981065 4.264685 16 H 4.220300 2.857596 2.199271 3.327793 4.558283 17 S 4.876674 3.898814 2.572112 2.572112 3.898814 18 O 6.459217 5.400015 4.081227 4.081227 5.400015 19 O 5.320728 4.463163 3.395914 3.395914 4.463163 6 7 8 9 10 6 C 0.000000 7 H 2.156827 0.000000 8 H 3.423718 2.486675 0.000000 9 H 2.160835 4.304799 4.983122 0.000000 10 H 1.070000 2.477911 4.304799 2.486675 0.000000 11 C 3.880613 5.399772 4.609664 2.871847 4.763654 12 H 4.353375 5.864783 5.053836 3.266269 5.196157 13 H 4.220300 5.965635 5.447992 2.752403 4.959527 14 C 4.330339 4.763654 2.871847 4.609664 5.399772 15 H 4.814148 5.196157 3.266269 5.053836 5.864783 16 H 4.908071 4.959527 2.752403 5.447992 5.965635 17 S 4.876674 5.876521 4.398531 4.398531 5.876521 18 O 6.459217 7.451033 5.769799 5.769799 7.451033 19 O 5.320728 6.238186 4.905073 4.905073 6.238186 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.734822 0.000000 14 C 2.609106 2.988662 3.566338 0.000000 15 H 2.988662 2.984624 4.031037 1.070000 0.000000 16 H 3.566338 4.031037 4.435952 1.070000 1.734822 17 S 1.766254 2.370382 2.388411 1.766254 2.370382 18 O 2.914211 3.044435 3.348602 2.914211 3.044435 19 O 2.869100 3.757617 2.996848 2.869100 3.757617 16 17 18 19 16 H 0.000000 17 S 2.388411 0.000000 18 O 3.348602 1.670000 0.000000 19 O 2.996848 1.670000 2.627161 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 0.184665 -3.100565 0.707653 2 6 0 -0.036946 -1.906861 1.421576 3 6 0 -0.257857 -0.732634 0.703052 4 6 0 -0.257857 -0.732634 -0.703052 5 6 0 -0.036946 -1.906861 -1.421576 6 6 0 0.184665 -3.100565 -0.707653 7 1 0 0.354399 -4.013695 1.238956 8 1 0 -0.035777 -1.901281 2.491561 9 1 0 -0.035777 -1.901281 -2.491561 10 1 0 0.354399 -4.013695 -1.238956 11 6 0 -0.509656 0.670481 -1.304553 12 1 0 -1.553378 0.812923 -1.492312 13 1 0 0.022199 0.836878 -2.217976 14 6 0 -0.509656 0.670481 1.304553 15 1 0 -1.553378 0.812923 1.492312 16 1 0 0.022199 0.836878 2.217976 17 16 0 0.047959 1.722556 0.000000 18 8 0 -0.565520 3.275792 0.000000 19 8 0 1.702432 1.949757 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4237265 0.6509512 0.5915473 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 336.5329439625 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=1.80D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.114369199392E-01 A.U. after 20 cycles NFock= 19 Conv=0.33D-08 -V/T= 0.9997 ********************************************************************** 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 -- -1.16404 -1.10440 -1.01385 -0.98927 -0.94026 Alpha occ. eigenvalues -- -0.91141 -0.90635 -0.81578 -0.78072 -0.75098 Alpha occ. eigenvalues -- -0.66770 -0.63317 -0.61147 -0.59681 -0.58671 Alpha occ. eigenvalues -- -0.56325 -0.55707 -0.53671 -0.53205 -0.50755 Alpha occ. eigenvalues -- -0.49599 -0.48738 -0.47768 -0.39384 -0.38597 Alpha occ. eigenvalues -- -0.38341 -0.38146 -0.37102 -0.36391 Alpha virt. eigenvalues -- -0.02790 -0.02756 -0.01891 0.05442 0.05539 Alpha virt. eigenvalues -- 0.06158 0.07351 0.08153 0.10424 0.12350 Alpha virt. eigenvalues -- 0.13834 0.14292 0.14420 0.15055 0.15533 Alpha virt. eigenvalues -- 0.15784 0.16900 0.18450 0.18881 0.18884 Alpha virt. eigenvalues -- 0.19815 0.19959 0.20105 0.21371 0.21520 Alpha virt. eigenvalues -- 0.21628 0.23429 0.24025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125121 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.145540 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.978204 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.978204 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125121 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.845641 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838389 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838389 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845641 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.712144 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.782005 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772758 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.712144 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.782005 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772758 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.814931 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.892220 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.893243 Mulliken charges: 1 1 C -0.125121 2 C -0.145540 3 C 0.021796 4 C 0.021796 5 C -0.145540 6 C -0.125121 7 H 0.154359 8 H 0.161611 9 H 0.161611 10 H 0.154359 11 C -0.712144 12 H 0.217995 13 H 0.227242 14 C -0.712144 15 H 0.217995 16 H 0.227242 17 S 2.185069 18 O -0.892220 19 O -0.893243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029238 2 C 0.016070 3 C 0.021796 4 C 0.021796 5 C 0.016070 6 C 0.029238 11 C -0.266907 14 C -0.266907 17 S 2.185069 18 O -0.892220 19 O -0.893243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0232 Y= -7.5670 Z= 0.0000 Tot= 8.5700 N-N= 3.365329439625D+02 E-N=-6.012688309847D+02 KE=-3.399952198155D+01 Symmetry A' KE=-2.176182022131D+01 Symmetry A" KE=-1.223770176024D+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 -0.002010565 -0.013967464 0.016752816 2 6 -0.000228769 0.001007017 0.013712714 3 6 -0.004244910 -0.020658906 -0.015100048 4 6 -0.004244910 -0.020658906 0.015100048 5 6 -0.000228769 0.001007017 -0.013712714 6 6 -0.002010565 -0.013967464 -0.016752816 7 1 0.001211805 0.008246216 -0.004604135 8 1 0.000240079 0.000295561 -0.009488092 9 1 0.000240079 0.000295561 0.009488092 10 1 0.001211805 0.008246216 0.004604135 11 6 0.017438932 0.022776150 -0.032450947 12 1 -0.019115633 -0.002404406 0.009056548 13 1 0.008084825 -0.000087209 0.018403015 14 6 0.017438932 0.022776150 0.032450947 15 1 -0.019115633 -0.002404406 -0.009056548 16 1 0.008084825 -0.000087209 -0.018403015 17 16 0.108988950 -0.152503206 0.000000000 18 8 0.022299480 0.135743165 0.000000000 19 8 -0.134039957 0.026346126 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.152503206 RMS 0.037750705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135935247 RMS 0.019520339 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00800 0.00981 0.01252 0.01432 0.01921 Eigenvalues --- 0.01946 0.01954 0.02071 0.02076 0.02087 Eigenvalues --- 0.03433 0.04996 0.05882 0.06257 0.06296 Eigenvalues --- 0.07381 0.07685 0.07775 0.09003 0.09249 Eigenvalues --- 0.09945 0.13264 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22518 0.22768 0.22946 Eigenvalues --- 0.24607 0.26847 0.27466 0.27632 0.28373 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39084 0.39757 Eigenvalues --- 0.39757 0.41206 0.42981 0.44049 0.45695 Eigenvalues --- 0.46240 RFO step: Lambda=-9.04671391D-02 EMin= 8.00266665D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.03439629 RMS(Int)= 0.00068473 Iteration 2 RMS(Cart)= 0.00073065 RMS(Int)= 0.00003467 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00003467 ClnCor: largest displacement from symmetrization is 9.98D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66158 -0.00588 0.00000 -0.00802 -0.00802 2.65356 R2 2.67454 -0.01392 0.00000 -0.01923 -0.01922 2.65532 R3 2.02201 0.00952 0.00000 0.01420 0.01420 2.03621 R4 2.63472 -0.00510 0.00000 -0.00594 -0.00594 2.62878 R5 2.02201 0.00949 0.00000 0.01416 0.01416 2.03616 R6 2.65715 0.00758 0.00000 0.00904 0.00908 2.66624 R7 2.92385 -0.02546 0.00000 -0.04846 -0.04844 2.87541 R8 2.63472 -0.00510 0.00000 -0.00594 -0.00594 2.62878 R9 2.92385 -0.02546 0.00000 -0.04846 -0.04844 2.87541 R10 2.66158 -0.00588 0.00000 -0.00802 -0.00802 2.65356 R11 2.02201 0.00949 0.00000 0.01416 0.01416 2.03616 R12 2.02201 0.00952 0.00000 0.01420 0.01420 2.03621 R13 2.02201 0.02051 0.00000 0.03061 0.03061 2.05261 R14 2.02201 0.01981 0.00000 0.02956 0.02956 2.05156 R15 3.33774 -0.00319 0.00000 -0.00421 -0.00425 3.33349 R16 2.02201 0.02051 0.00000 0.03061 0.03061 2.05261 R17 2.02201 0.01981 0.00000 0.02956 0.02956 2.05156 R18 3.33774 -0.00319 0.00000 -0.00421 -0.00425 3.33349 R19 3.15584 -0.13594 0.00000 -0.19234 -0.19234 2.96350 R20 3.15584 -0.13567 0.00000 -0.19197 -0.19197 2.96387 A1 2.10237 0.00257 0.00000 0.00361 0.00362 2.10599 A2 2.09041 -0.00114 0.00000 -0.00141 -0.00142 2.08899 A3 2.09041 -0.00143 0.00000 -0.00220 -0.00220 2.08821 A4 2.06860 -0.00026 0.00000 -0.00058 -0.00057 2.06803 A5 2.10729 -0.00024 0.00000 -0.00074 -0.00075 2.10655 A6 2.10729 0.00050 0.00000 0.00132 0.00132 2.10861 A7 2.11222 -0.00231 0.00000 -0.00303 -0.00305 2.10916 A8 2.20085 -0.00208 0.00000 -0.00540 -0.00543 2.19542 A9 1.97008 0.00438 0.00000 0.00841 0.00846 1.97854 A10 2.11222 -0.00231 0.00000 -0.00303 -0.00305 2.10916 A11 1.97008 0.00438 0.00000 0.00841 0.00846 1.97854 A12 2.20085 -0.00208 0.00000 -0.00540 -0.00543 2.19542 A13 2.06860 -0.00026 0.00000 -0.00058 -0.00057 2.06803 A14 2.10729 0.00050 0.00000 0.00132 0.00132 2.10861 A15 2.10729 -0.00024 0.00000 -0.00074 -0.00075 2.10655 A16 2.10237 0.00257 0.00000 0.00361 0.00362 2.10599 A17 2.09041 -0.00143 0.00000 -0.00220 -0.00220 2.08821 A18 2.09041 -0.00114 0.00000 -0.00141 -0.00142 2.08899 A19 1.92590 0.00048 0.00000 -0.00433 -0.00429 1.92160 A20 1.97361 0.00189 0.00000 0.00147 0.00152 1.97512 A21 1.77384 -0.00724 0.00000 -0.00949 -0.00947 1.76437 A22 1.89057 -0.00349 0.00000 -0.01025 -0.01033 1.88024 A23 1.93720 0.00376 0.00000 0.01162 0.01160 1.94880 A24 1.96163 0.00475 0.00000 0.01172 0.01168 1.97331 A25 1.92590 0.00048 0.00000 -0.00433 -0.00429 1.92160 A26 1.97361 0.00189 0.00000 0.00147 0.00152 1.97512 A27 1.77384 -0.00724 0.00000 -0.00949 -0.00947 1.76437 A28 1.89057 -0.00349 0.00000 -0.01025 -0.01033 1.88024 A29 1.93720 0.00376 0.00000 0.01162 0.01160 1.94880 A30 1.96163 0.00475 0.00000 0.01172 0.01168 1.97331 A31 1.66198 0.00716 0.00000 0.01018 0.01001 1.67199 A32 2.02420 -0.00698 0.00000 -0.02064 -0.02069 2.00352 A33 1.97557 -0.00654 0.00000 -0.01831 -0.01830 1.95726 A34 2.02420 -0.00698 0.00000 -0.02064 -0.02069 2.00352 A35 1.97557 -0.00654 0.00000 -0.01831 -0.01830 1.95726 A36 1.81049 0.01706 0.00000 0.05818 0.05834 1.86882 D1 0.00234 0.00026 0.00000 0.00093 0.00093 0.00327 D2 -3.13924 0.00036 0.00000 0.00161 0.00161 -3.13763 D3 -3.13948 -0.00006 0.00000 -0.00058 -0.00058 -3.14006 D4 0.00213 0.00005 0.00000 0.00010 0.00010 0.00224 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14137 -0.00031 0.00000 -0.00151 -0.00151 3.13986 D7 -3.14137 0.00031 0.00000 0.00151 0.00151 -3.13986 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00235 -0.00025 0.00000 -0.00093 -0.00092 -0.00327 D10 -3.13438 0.00057 0.00000 0.00203 0.00202 -3.13236 D11 3.13922 -0.00036 0.00000 -0.00161 -0.00160 3.13762 D12 0.00720 0.00046 0.00000 0.00135 0.00134 0.00853 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13320 0.00075 0.00000 0.00266 0.00266 -3.13054 D15 3.13320 -0.00075 0.00000 -0.00266 -0.00266 3.13054 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.53302 0.00191 0.00000 0.01070 0.01069 -1.52233 D18 0.58750 -0.00092 0.00000 -0.00465 -0.00465 0.58285 D19 2.69409 0.00121 0.00000 0.00420 0.00417 2.69826 D20 1.61748 0.00270 0.00000 0.01350 0.01349 1.63096 D21 -2.54519 -0.00013 0.00000 -0.00184 -0.00185 -2.54704 D22 -0.43861 0.00200 0.00000 0.00701 0.00697 -0.43164 D23 0.00235 0.00025 0.00000 0.00093 0.00092 0.00327 D24 -3.13922 0.00036 0.00000 0.00161 0.00160 -3.13762 D25 3.13438 -0.00057 0.00000 -0.00203 -0.00202 3.13236 D26 -0.00720 -0.00046 0.00000 -0.00135 -0.00134 -0.00853 D27 -1.61748 -0.00270 0.00000 -0.01350 -0.01349 -1.63096 D28 2.54519 0.00013 0.00000 0.00184 0.00185 2.54704 D29 0.43861 -0.00200 0.00000 -0.00701 -0.00697 0.43164 D30 1.53302 -0.00191 0.00000 -0.01070 -0.01069 1.52233 D31 -0.58750 0.00092 0.00000 0.00465 0.00465 -0.58285 D32 -2.69409 -0.00121 0.00000 -0.00420 -0.00417 -2.69826 D33 -0.00234 -0.00026 0.00000 -0.00093 -0.00093 -0.00327 D34 3.13948 0.00006 0.00000 0.00058 0.00058 3.14006 D35 3.13924 -0.00036 0.00000 -0.00161 -0.00161 3.13763 D36 -0.00213 -0.00005 0.00000 -0.00010 -0.00010 -0.00224 D37 -0.61922 0.00156 0.00000 0.00920 0.00924 -0.60997 D38 -2.75316 0.00822 0.00000 0.03585 0.03582 -2.71734 D39 1.44018 -0.00422 0.00000 -0.01224 -0.01221 1.42797 D40 1.42870 -0.00016 0.00000 0.00410 0.00410 1.43279 D41 -0.70525 0.00649 0.00000 0.03074 0.03067 -0.67458 D42 -2.79509 -0.00594 0.00000 -0.01735 -0.01736 -2.81245 D43 -2.73417 0.00137 0.00000 0.00746 0.00752 -2.72665 D44 1.41507 0.00803 0.00000 0.03410 0.03409 1.44916 D45 -0.67478 -0.00441 0.00000 -0.01399 -0.01393 -0.68871 D46 0.61922 -0.00156 0.00000 -0.00920 -0.00924 0.60997 D47 2.75316 -0.00822 0.00000 -0.03585 -0.03582 2.71734 D48 -1.44018 0.00422 0.00000 0.01224 0.01221 -1.42797 D49 -1.42870 0.00016 0.00000 -0.00410 -0.00410 -1.43279 D50 0.70525 -0.00649 0.00000 -0.03074 -0.03067 0.67458 D51 2.79509 0.00594 0.00000 0.01735 0.01736 2.81245 D52 2.73417 -0.00137 0.00000 -0.00746 -0.00752 2.72665 D53 -1.41507 -0.00803 0.00000 -0.03410 -0.03409 -1.44916 D54 0.67478 0.00441 0.00000 0.01399 0.01393 0.68871 Item Value Threshold Converged? Maximum Force 0.135935 0.000450 NO RMS Force 0.019520 0.000300 NO Maximum Displacement 0.233432 0.001800 NO RMS Displacement 0.034336 0.001200 NO Predicted change in Energy=-4.538389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136762 2.584454 -0.702566 2 6 0 -0.008527 1.385368 -1.418716 3 6 0 -0.156153 0.200212 -0.705455 4 6 0 -0.156153 0.200212 0.705455 5 6 0 -0.008527 1.385368 1.418716 6 6 0 0.136762 2.584454 0.702566 7 1 0 0.251016 3.513932 -1.235538 8 1 0 -0.004952 1.384323 -2.496201 9 1 0 -0.004952 1.384323 2.496201 10 1 0 0.251016 3.513932 1.235538 11 6 0 -0.313485 -1.187758 1.308829 12 1 0 -1.361059 -1.389404 1.513156 13 1 0 0.234800 -1.314527 2.237231 14 6 0 -0.313485 -1.187758 -1.308829 15 1 0 -1.361059 -1.389404 -1.513156 16 1 0 0.234800 -1.314527 -2.237231 17 16 0 0.300797 -2.198376 0.000000 18 8 0 -0.235328 -3.672102 0.000000 19 8 0 1.867180 -2.278142 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404204 0.000000 3 C 2.402170 1.391089 0.000000 4 C 2.784410 2.436902 1.410911 0.000000 5 C 2.441057 2.837432 2.436902 1.391089 0.000000 6 C 1.405132 2.441057 2.784410 2.402170 1.404204 7 H 1.077517 2.152140 3.380462 3.861864 3.412216 8 H 2.162759 1.077491 2.152150 3.416956 3.914919 9 H 3.419431 3.914919 3.416956 2.152150 1.077491 10 H 2.152495 3.412216 3.861864 3.380462 2.152140 11 C 4.298607 3.762111 2.451235 1.521602 2.593463 12 H 4.790035 4.257296 2.983439 2.151988 3.088303 13 H 4.884063 4.551328 3.332668 2.189432 2.831714 14 C 3.847059 2.593463 1.521602 2.451235 3.762111 15 H 4.323433 3.088303 2.151988 2.983439 4.257296 16 H 4.191284 2.831714 2.189432 3.332668 4.551328 17 S 4.836938 3.866737 2.541592 2.541592 3.866737 18 O 6.306866 5.257585 3.936845 3.936845 5.257585 19 O 5.208914 4.353428 3.276245 3.276245 4.353428 6 7 8 9 10 6 C 0.000000 7 H 2.152495 0.000000 8 H 3.419431 2.487977 0.000000 9 H 2.162759 4.304258 4.992402 0.000000 10 H 1.077517 2.471077 4.304258 2.487977 0.000000 11 C 3.847059 5.375720 4.603156 2.849675 4.736024 12 H 4.323433 5.847804 5.060388 3.240210 5.169000 13 H 4.191284 5.947639 5.454048 2.721826 4.931295 14 C 4.298607 4.736024 2.849675 4.603156 5.375720 15 H 4.790035 5.169000 3.240210 5.060388 5.847804 16 H 4.884063 4.931295 2.721826 5.454048 5.947639 17 S 4.836938 5.844613 4.377240 4.377240 5.844613 18 O 6.306866 7.307680 5.643716 5.643716 7.307680 19 O 5.208914 6.138946 4.811397 4.811397 6.138946 11 12 13 14 15 11 C 0.000000 12 H 1.086196 0.000000 13 H 1.085641 1.754040 0.000000 14 C 2.617657 3.016897 3.590435 0.000000 15 H 3.016897 3.026312 4.076490 1.086196 0.000000 16 H 3.590435 4.076490 4.474461 1.085641 1.754040 17 S 1.764007 2.388690 2.406397 1.764007 2.388690 18 O 2.809111 2.961018 3.283959 2.809111 2.961018 19 O 2.767177 3.674374 2.932306 2.767177 3.674374 16 17 18 19 16 H 0.000000 17 S 2.406397 0.000000 18 O 3.283959 1.568216 0.000000 19 O 2.932306 1.568413 2.522631 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 0.174670 -3.063570 0.702566 2 6 0 -0.038530 -1.874678 1.418716 3 6 0 -0.253272 -0.699827 0.705455 4 6 0 -0.253272 -0.699827 -0.705455 5 6 0 -0.038530 -1.874678 -1.418716 6 6 0 0.174670 -3.063570 -0.702566 7 1 0 0.341562 -3.985053 1.235538 8 1 0 -0.035020 -1.873432 2.496201 9 1 0 -0.035020 -1.873432 -2.496201 10 1 0 0.341562 -3.985053 -1.235538 11 6 0 -0.489229 0.676958 -1.308829 12 1 0 -1.546570 0.818742 -1.513156 13 1 0 0.050965 0.834681 -2.237231 14 6 0 -0.489229 0.676958 1.308829 15 1 0 -1.546570 0.818742 1.513156 16 1 0 0.050965 0.834681 2.237231 17 16 0 0.066625 1.720852 0.000000 18 8 0 -0.552387 3.161729 0.000000 19 8 0 1.625944 1.889509 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4785313 0.6775856 0.6095885 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 339.6523056492 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000911 Ang= 0.10 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= 15 Cut=1.00D-07 Err=8.74D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.639778186720E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9981 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 -0.000905015 -0.005790212 0.008870018 2 6 -0.000345816 0.000614029 0.006747884 3 6 -0.003424425 -0.010629216 -0.011186958 4 6 -0.003424425 -0.010629216 0.011186958 5 6 -0.000345816 0.000614029 -0.006747884 6 6 -0.000905015 -0.005790212 -0.008870018 7 1 0.000777593 0.005270057 -0.003159758 8 1 0.000175783 0.000191601 -0.005624877 9 1 0.000175783 0.000191601 0.005624877 10 1 0.000777593 0.005270057 0.003159758 11 6 0.009676462 0.013979886 -0.019310418 12 1 -0.010632680 -0.002223369 0.007384144 13 1 0.003925723 -0.000177749 0.010600090 14 6 0.009676462 0.013979886 0.019310418 15 1 -0.010632680 -0.002223369 -0.007384144 16 1 0.003925723 -0.000177749 -0.010600090 17 16 0.077768516 -0.112235676 0.000000000 18 8 0.012690088 0.091555672 0.000000000 19 8 -0.088953855 0.018209950 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.112235676 RMS 0.025926751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090377569 RMS 0.012798504 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.25D-02 DEPred=-4.54D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4452D-01 Trust test= 1.16D+00 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00795 0.00993 0.01248 0.01431 0.01921 Eigenvalues --- 0.01946 0.01954 0.02071 0.02076 0.02086 Eigenvalues --- 0.03435 0.05012 0.05920 0.06192 0.06242 Eigenvalues --- 0.07342 0.07678 0.07787 0.08765 0.09210 Eigenvalues --- 0.09970 0.13225 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.22000 0.22313 0.22803 0.23141 Eigenvalues --- 0.24600 0.24624 0.26867 0.27655 0.27655 Eigenvalues --- 0.29661 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37467 0.39065 Eigenvalues --- 0.39759 0.41199 0.43185 0.44214 0.45690 Eigenvalues --- 0.46574 RFO step: Lambda=-4.34564973D-03 EMin= 7.94543151D-03 Quartic linear search produced a step of 1.21775. Iteration 1 RMS(Cart)= 0.03025166 RMS(Int)= 0.00966479 Iteration 2 RMS(Cart)= 0.00951868 RMS(Int)= 0.00024971 Iteration 3 RMS(Cart)= 0.00002872 RMS(Int)= 0.00024783 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024783 ClnCor: largest displacement from symmetrization is 4.22D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65356 -0.00049 -0.00977 0.01571 0.00594 2.65950 R2 2.65532 -0.00578 -0.02341 0.01471 -0.00871 2.64660 R3 2.03621 0.00619 0.01730 0.00133 0.01862 2.05484 R4 2.62878 -0.00033 -0.00724 0.01281 0.00558 2.63436 R5 2.03616 0.00563 0.01724 -0.00188 0.01536 2.05152 R6 2.66624 0.00766 0.01106 0.01340 0.02425 2.69048 R7 2.87541 -0.01080 -0.05899 0.04528 -0.01380 2.86161 R8 2.62878 -0.00033 -0.00724 0.01281 0.00558 2.63436 R9 2.87541 -0.01080 -0.05899 0.04528 -0.01380 2.86161 R10 2.65356 -0.00049 -0.00977 0.01571 0.00594 2.65950 R11 2.03616 0.00563 0.01724 -0.00188 0.01536 2.05152 R12 2.03621 0.00619 0.01730 0.00133 0.01862 2.05484 R13 2.05261 0.01206 0.03727 -0.00469 0.03258 2.08519 R14 2.05156 0.01107 0.03599 -0.00791 0.02808 2.07964 R15 3.33349 0.00182 -0.00517 0.03006 0.02506 3.35855 R16 2.05261 0.01206 0.03727 -0.00469 0.03258 2.08519 R17 2.05156 0.01107 0.03599 -0.00791 0.02808 2.07964 R18 3.33349 0.00182 -0.00517 0.03006 0.02506 3.35855 R19 2.96350 -0.09038 -0.23423 -0.03270 -0.26693 2.69657 R20 2.96387 -0.08976 -0.23377 -0.03023 -0.26400 2.69987 A1 2.10599 0.00115 0.00441 -0.00435 0.00003 2.10602 A2 2.08899 -0.00069 -0.00173 -0.00074 -0.00245 2.08654 A3 2.08821 -0.00046 -0.00268 0.00510 0.00242 2.09063 A4 2.06803 0.00070 -0.00069 0.00783 0.00713 2.07516 A5 2.10655 -0.00057 -0.00091 -0.00325 -0.00416 2.10239 A6 2.10861 -0.00013 0.00160 -0.00458 -0.00298 2.10563 A7 2.10916 -0.00185 -0.00372 -0.00347 -0.00716 2.10200 A8 2.19542 0.00005 -0.00661 0.01580 0.00919 2.20461 A9 1.97854 0.00180 0.01030 -0.01227 -0.00201 1.97653 A10 2.10916 -0.00185 -0.00372 -0.00347 -0.00716 2.10200 A11 1.97854 0.00180 0.01030 -0.01227 -0.00201 1.97653 A12 2.19542 0.00005 -0.00661 0.01580 0.00919 2.20461 A13 2.06803 0.00070 -0.00069 0.00783 0.00713 2.07516 A14 2.10861 -0.00013 0.00160 -0.00458 -0.00298 2.10563 A15 2.10655 -0.00057 -0.00091 -0.00325 -0.00416 2.10239 A16 2.10599 0.00115 0.00441 -0.00435 0.00003 2.10602 A17 2.08821 -0.00046 -0.00268 0.00510 0.00242 2.09063 A18 2.08899 -0.00069 -0.00173 -0.00074 -0.00245 2.08654 A19 1.92160 -0.00018 -0.00523 0.01008 0.00484 1.92644 A20 1.97512 0.00118 0.00185 0.01442 0.01608 1.99120 A21 1.76437 -0.00241 -0.01153 0.02683 0.01553 1.77990 A22 1.88024 -0.00265 -0.01258 -0.01830 -0.03095 1.84929 A23 1.94880 0.00199 0.01412 -0.01622 -0.00234 1.94646 A24 1.97331 0.00226 0.01422 -0.01409 -0.00030 1.97301 A25 1.92160 -0.00018 -0.00523 0.01008 0.00484 1.92644 A26 1.97512 0.00118 0.00185 0.01442 0.01608 1.99120 A27 1.76437 -0.00241 -0.01153 0.02683 0.01553 1.77990 A28 1.88024 -0.00265 -0.01258 -0.01830 -0.03095 1.84929 A29 1.94880 0.00199 0.01412 -0.01622 -0.00234 1.94646 A30 1.97331 0.00226 0.01422 -0.01409 -0.00030 1.97301 A31 1.67199 0.00263 0.01219 -0.02689 -0.01522 1.65676 A32 2.00352 -0.00486 -0.02519 -0.00367 -0.02996 1.97356 A33 1.95726 -0.00448 -0.02229 0.00072 -0.02210 1.93516 A34 2.00352 -0.00486 -0.02519 -0.00367 -0.02996 1.97356 A35 1.95726 -0.00448 -0.02229 0.00072 -0.02210 1.93516 A36 1.86882 0.01376 0.07104 0.02720 0.09915 1.96798 D1 0.00327 0.00016 0.00113 -0.00175 -0.00063 0.00264 D2 -3.13763 0.00024 0.00196 -0.00419 -0.00224 -3.13986 D3 -3.14006 -0.00005 -0.00070 0.00267 0.00196 -3.13809 D4 0.00224 0.00003 0.00012 0.00023 0.00035 0.00258 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13986 -0.00021 -0.00183 0.00441 0.00259 -3.14074 D7 -3.13986 0.00021 0.00183 -0.00441 -0.00259 3.14074 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00327 -0.00016 -0.00112 0.00175 0.00064 -0.00264 D10 -3.13236 0.00035 0.00246 -0.00398 -0.00154 -3.13390 D11 3.13762 -0.00024 -0.00195 0.00420 0.00225 3.13987 D12 0.00853 0.00028 0.00163 -0.00154 0.00008 0.00861 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13054 0.00046 0.00324 -0.00525 -0.00199 -3.13253 D15 3.13054 -0.00046 -0.00324 0.00525 0.00199 3.13253 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.52233 0.00180 0.01302 0.00296 0.01608 -1.50625 D18 0.58285 -0.00093 -0.00566 -0.00352 -0.00933 0.57352 D19 2.69826 0.00086 0.00508 0.00334 0.00846 2.70671 D20 1.63096 0.00231 0.01643 -0.00244 0.01407 1.64504 D21 -2.54704 -0.00042 -0.00225 -0.00891 -0.01133 -2.55837 D22 -0.43164 0.00136 0.00849 -0.00206 0.00645 -0.42518 D23 0.00327 0.00016 0.00112 -0.00175 -0.00064 0.00264 D24 -3.13762 0.00024 0.00195 -0.00420 -0.00225 -3.13987 D25 3.13236 -0.00035 -0.00246 0.00398 0.00154 3.13390 D26 -0.00853 -0.00028 -0.00163 0.00154 -0.00008 -0.00861 D27 -1.63096 -0.00231 -0.01643 0.00244 -0.01407 -1.64504 D28 2.54704 0.00042 0.00225 0.00891 0.01133 2.55837 D29 0.43164 -0.00136 -0.00849 0.00206 -0.00645 0.42518 D30 1.52233 -0.00180 -0.01302 -0.00296 -0.01608 1.50625 D31 -0.58285 0.00093 0.00566 0.00352 0.00933 -0.57352 D32 -2.69826 -0.00086 -0.00508 -0.00334 -0.00846 -2.70671 D33 -0.00327 -0.00016 -0.00113 0.00175 0.00063 -0.00264 D34 3.14006 0.00005 0.00070 -0.00267 -0.00196 3.13809 D35 3.13763 -0.00024 -0.00196 0.00419 0.00224 3.13986 D36 -0.00224 -0.00003 -0.00012 -0.00023 -0.00035 -0.00258 D37 -0.60997 0.00159 0.01126 0.00357 0.01487 -0.59510 D38 -2.71734 0.00761 0.04362 0.02537 0.06855 -2.64879 D39 1.42797 -0.00355 -0.01486 -0.00902 -0.02359 1.40438 D40 1.43279 0.00090 0.00499 0.02301 0.02804 1.46083 D41 -0.67458 0.00693 0.03735 0.04482 0.08171 -0.59286 D42 -2.81245 -0.00423 -0.02114 0.01042 -0.01043 -2.82288 D43 -2.72665 0.00056 0.00916 -0.02330 -0.01405 -2.74071 D44 1.44916 0.00658 0.04152 -0.00150 0.03962 1.48879 D45 -0.68871 -0.00458 -0.01696 -0.03589 -0.05252 -0.74123 D46 0.60997 -0.00159 -0.01126 -0.00357 -0.01487 0.59510 D47 2.71734 -0.00761 -0.04362 -0.02537 -0.06855 2.64879 D48 -1.42797 0.00355 0.01486 0.00902 0.02359 -1.40438 D49 -1.43279 -0.00090 -0.00499 -0.02301 -0.02804 -1.46083 D50 0.67458 -0.00693 -0.03735 -0.04482 -0.08171 0.59286 D51 2.81245 0.00423 0.02114 -0.01042 0.01043 2.82288 D52 2.72665 -0.00056 -0.00916 0.02330 0.01405 2.74071 D53 -1.44916 -0.00658 -0.04152 0.00150 -0.03962 -1.48879 D54 0.68871 0.00458 0.01696 0.03589 0.05252 0.74123 Item Value Threshold Converged? Maximum Force 0.090378 0.000450 NO RMS Force 0.012799 0.000300 NO Maximum Displacement 0.259251 0.001800 NO RMS Displacement 0.036888 0.001200 NO Predicted change in Energy=-3.791062D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131261 2.583843 -0.700261 2 6 0 -0.004087 1.380898 -1.418055 3 6 0 -0.141678 0.186857 -0.711871 4 6 0 -0.141678 0.186857 0.711871 5 6 0 -0.004087 1.380898 1.418055 6 6 0 0.131261 2.583843 0.700261 7 1 0 0.235974 3.521751 -1.240394 8 1 0 -0.002039 1.384633 -2.503664 9 1 0 -0.002039 1.384633 2.503664 10 1 0 0.235974 3.521751 1.240394 11 6 0 -0.288423 -1.196739 1.309558 12 1 0 -1.348244 -1.408880 1.531700 13 1 0 0.253162 -1.336328 2.257346 14 6 0 -0.288423 -1.196739 -1.309558 15 1 0 -1.348244 -1.408880 -1.531700 16 1 0 0.253162 -1.336328 -2.257346 17 16 0 0.323027 -2.231079 0.000000 18 8 0 -0.256841 -3.534912 0.000000 19 8 0 1.751415 -2.261497 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407346 0.000000 3 C 2.412503 1.394045 0.000000 4 C 2.795381 2.445660 1.423743 0.000000 5 C 2.439807 2.836110 2.445660 1.394045 0.000000 6 C 1.400523 2.439807 2.795381 2.412503 1.407346 7 H 1.087373 2.161583 3.397568 3.882715 3.421729 8 H 2.169823 1.085617 2.159788 3.434215 3.921721 9 H 3.423596 3.921721 3.434215 2.159788 1.085617 10 H 2.157957 3.421729 3.882715 3.397568 2.161583 11 C 4.302128 3.763633 2.453987 1.514299 2.595541 12 H 4.807538 4.276760 3.005960 2.162013 3.098796 13 H 4.912234 4.577998 3.360393 2.205558 2.855505 14 C 3.852295 2.595541 1.514299 2.453987 3.763633 15 H 4.338440 3.098796 2.162013 3.005960 4.276760 16 H 4.219848 2.855505 2.205558 3.360393 4.577998 17 S 4.869355 3.894132 2.563032 2.563032 3.894132 18 O 6.170912 5.122496 3.790989 3.790989 5.122496 19 O 5.156800 4.284824 3.175690 3.175690 4.284824 6 7 8 9 10 6 C 0.000000 7 H 2.157957 0.000000 8 H 3.423596 2.493947 0.000000 9 H 2.169823 4.317626 5.007327 0.000000 10 H 1.087373 2.480788 4.317626 2.493947 0.000000 11 C 3.852295 5.389007 4.613692 2.858563 4.748044 12 H 4.338440 5.874127 5.089218 3.249722 5.187073 13 H 4.219848 5.986268 5.489623 2.743980 4.963408 14 C 4.302128 4.748044 2.858563 4.613692 5.389007 15 H 4.807538 5.187073 3.249722 5.089218 5.874127 16 H 4.912234 4.963408 2.743980 5.489623 5.986268 17 S 4.869355 5.885678 4.409917 4.409917 5.885678 18 O 6.170912 7.181778 5.525865 5.525865 7.181778 19 O 5.156800 6.105825 4.757856 4.757856 6.105825 11 12 13 14 15 11 C 0.000000 12 H 1.103436 0.000000 13 H 1.100501 1.759639 0.000000 14 C 2.619116 3.039897 3.610485 0.000000 15 H 3.039897 3.063401 4.114199 1.103436 0.000000 16 H 3.610485 4.114199 4.514691 1.100501 1.759639 17 S 1.777266 2.411486 2.429212 1.777266 2.411486 18 O 2.680111 2.838535 3.192097 2.680111 2.838535 19 O 2.647564 3.561033 2.862920 2.647564 3.561033 16 17 18 19 16 H 0.000000 17 S 2.429212 0.000000 18 O 3.192097 1.426965 0.000000 19 O 2.862920 1.428712 2.377957 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 0.162886 -3.060056 0.700261 2 6 0 -0.037172 -1.866167 1.418055 3 6 0 -0.238989 -0.681289 0.711871 4 6 0 -0.238989 -0.681289 -0.711871 5 6 0 -0.037172 -1.866167 -1.418055 6 6 0 0.162886 -3.060056 -0.700261 7 1 0 0.318053 -3.990947 1.240394 8 1 0 -0.034925 -1.869785 2.503664 9 1 0 -0.034925 -1.869785 -2.503664 10 1 0 0.318053 -3.990947 -1.240394 11 6 0 -0.460175 0.692374 -1.309558 12 1 0 -1.529898 0.847021 -1.531700 13 1 0 0.073090 0.860982 -2.257346 14 6 0 -0.460175 0.692374 1.309558 15 1 0 -1.529898 0.847021 1.531700 16 1 0 0.073090 0.860982 2.257346 17 16 0 0.094576 1.758199 0.000000 18 8 0 -0.554798 3.028845 0.000000 19 8 0 1.519242 1.865644 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5497964 0.6941529 0.6178068 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 342.2467467588 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000279 Ang= -0.03 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=1.43D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.915404390575E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9973 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 -0.000744838 -0.004024203 0.004093382 2 6 -0.000628668 -0.002017859 0.005527865 3 6 -0.002393440 -0.006664294 -0.004239783 4 6 -0.002393440 -0.006664294 0.004239783 5 6 -0.000628668 -0.002017859 -0.005527865 6 6 -0.000744838 -0.004024203 -0.004093382 7 1 0.000243776 0.000489773 -0.000533266 8 1 0.000177217 0.000082565 -0.000894455 9 1 0.000177217 0.000082565 0.000894455 10 1 0.000243776 0.000489773 0.000533266 11 6 0.002415810 0.011876150 -0.005651325 12 1 -0.001364523 0.000131715 0.003669523 13 1 0.000381887 0.002174121 0.001589128 14 6 0.002415810 0.011876150 0.005651325 15 1 -0.001364523 0.000131715 -0.003669523 16 1 0.000381887 0.002174121 -0.001589128 17 16 0.006292790 0.000448212 0.000000000 18 8 -0.023185134 -0.013282172 0.000000000 19 8 0.020717904 0.008738024 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023185134 RMS 0.005831863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021557691 RMS 0.004027095 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.76D-02 DEPred=-3.79D-02 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 8.4853D-01 1.3459D+00 Trust test= 7.27D-01 RLast= 4.49D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00785 0.00991 0.01243 0.01422 0.01921 Eigenvalues --- 0.01945 0.01954 0.02071 0.02076 0.02086 Eigenvalues --- 0.03339 0.04911 0.06079 0.06189 0.06409 Eigenvalues --- 0.07355 0.07806 0.07882 0.08786 0.09039 Eigenvalues --- 0.10320 0.12927 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22426 0.22786 0.23132 Eigenvalues --- 0.24595 0.26864 0.27153 0.27689 0.29398 Eigenvalues --- 0.37002 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37322 0.38799 0.39758 Eigenvalues --- 0.41194 0.43155 0.43802 0.44479 0.45685 Eigenvalues --- 0.47337 RFO step: Lambda=-8.20425042D-03 EMin= 7.85172388D-03 Quartic linear search produced a step of -0.08364. Iteration 1 RMS(Cart)= 0.04485083 RMS(Int)= 0.00175700 Iteration 2 RMS(Cart)= 0.00181237 RMS(Int)= 0.00022150 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00022148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022148 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65950 -0.00412 -0.00050 -0.00818 -0.00865 2.65085 R2 2.64660 -0.00562 0.00073 -0.01378 -0.01301 2.63360 R3 2.05484 0.00071 -0.00156 0.00436 0.00280 2.05764 R4 2.63436 -0.00608 -0.00047 -0.01094 -0.01143 2.62294 R5 2.05152 0.00090 -0.00128 0.00443 0.00314 2.05466 R6 2.69048 -0.00053 -0.00203 -0.00288 -0.00503 2.68545 R7 2.86161 -0.01228 0.00115 -0.04619 -0.04506 2.81655 R8 2.63436 -0.00608 -0.00047 -0.01094 -0.01143 2.62294 R9 2.86161 -0.01228 0.00115 -0.04619 -0.04506 2.81655 R10 2.65950 -0.00412 -0.00050 -0.00818 -0.00865 2.65085 R11 2.05152 0.00090 -0.00128 0.00443 0.00314 2.05466 R12 2.05484 0.00071 -0.00156 0.00436 0.00280 2.05764 R13 2.08519 0.00202 -0.00272 0.00971 0.00698 2.09218 R14 2.07964 0.00128 -0.00235 0.00738 0.00503 2.08468 R15 3.35855 0.00318 -0.00210 0.01852 0.01648 3.37503 R16 2.08519 0.00202 -0.00272 0.00971 0.00698 2.09218 R17 2.07964 0.00128 -0.00235 0.00738 0.00503 2.08468 R18 3.35855 0.00318 -0.00210 0.01852 0.01648 3.37503 R19 2.69657 0.02156 0.02232 0.01110 0.03343 2.73000 R20 2.69987 0.02053 0.02208 0.00914 0.03122 2.73110 A1 2.10602 0.00023 0.00000 -0.00017 -0.00016 2.10586 A2 2.08654 -0.00033 0.00021 -0.00136 -0.00117 2.08537 A3 2.09063 0.00010 -0.00020 0.00154 0.00132 2.09195 A4 2.07516 0.00022 -0.00060 0.00213 0.00147 2.07663 A5 2.10239 -0.00021 0.00035 -0.00177 -0.00140 2.10099 A6 2.10563 -0.00001 0.00025 -0.00035 -0.00008 2.10556 A7 2.10200 -0.00045 0.00060 -0.00197 -0.00132 2.10068 A8 2.20461 -0.00223 -0.00077 -0.00907 -0.00959 2.19503 A9 1.97653 0.00268 0.00017 0.01099 0.01084 1.98737 A10 2.10200 -0.00045 0.00060 -0.00197 -0.00132 2.10068 A11 1.97653 0.00268 0.00017 0.01099 0.01084 1.98737 A12 2.20461 -0.00223 -0.00077 -0.00907 -0.00959 2.19503 A13 2.07516 0.00022 -0.00060 0.00213 0.00147 2.07663 A14 2.10563 -0.00001 0.00025 -0.00035 -0.00008 2.10556 A15 2.10239 -0.00021 0.00035 -0.00177 -0.00140 2.10099 A16 2.10602 0.00023 0.00000 -0.00017 -0.00016 2.10586 A17 2.09063 0.00010 -0.00020 0.00154 0.00132 2.09195 A18 2.08654 -0.00033 0.00021 -0.00136 -0.00117 2.08537 A19 1.92644 -0.00068 -0.00040 -0.01155 -0.01196 1.91449 A20 1.99120 0.00048 -0.00134 -0.00764 -0.00922 1.98198 A21 1.77990 -0.00213 -0.00130 0.01766 0.01594 1.79584 A22 1.84929 -0.00148 0.00259 -0.02236 -0.02004 1.82925 A23 1.94646 0.00206 0.00020 0.01312 0.01324 1.95970 A24 1.97301 0.00189 0.00003 0.01237 0.01280 1.98581 A25 1.92644 -0.00068 -0.00040 -0.01155 -0.01196 1.91449 A26 1.99120 0.00048 -0.00134 -0.00764 -0.00922 1.98198 A27 1.77990 -0.00213 -0.00130 0.01766 0.01594 1.79584 A28 1.84929 -0.00148 0.00259 -0.02236 -0.02004 1.82925 A29 1.94646 0.00206 0.00020 0.01312 0.01324 1.95970 A30 1.97301 0.00189 0.00003 0.01237 0.01280 1.98581 A31 1.65676 -0.00035 0.00127 -0.00389 -0.00391 1.65286 A32 1.97356 -0.00305 0.00251 -0.03995 -0.03801 1.93555 A33 1.93516 -0.00244 0.00185 -0.01953 -0.01743 1.91773 A34 1.97356 -0.00305 0.00251 -0.03995 -0.03801 1.93555 A35 1.93516 -0.00244 0.00185 -0.01953 -0.01743 1.91773 A36 1.96798 0.00931 -0.00829 0.10130 0.09338 2.06135 D1 0.00264 0.00004 0.00005 0.00225 0.00235 0.00499 D2 -3.13986 0.00013 0.00019 0.00513 0.00536 -3.13451 D3 -3.13809 -0.00013 -0.00016 -0.00367 -0.00382 3.14127 D4 0.00258 -0.00003 -0.00003 -0.00080 -0.00081 0.00177 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14074 -0.00017 -0.00022 -0.00594 -0.00619 3.13626 D7 3.14074 0.00017 0.00022 0.00594 0.00619 -3.13626 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00264 -0.00003 -0.00005 -0.00224 -0.00234 -0.00498 D10 -3.13390 0.00004 0.00013 0.00362 0.00386 -3.13004 D11 3.13987 -0.00013 -0.00019 -0.00512 -0.00536 3.13452 D12 0.00861 -0.00006 -0.00001 0.00074 0.00084 0.00945 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13253 0.00009 0.00017 0.00524 0.00560 -3.12693 D15 3.13253 -0.00009 -0.00017 -0.00524 -0.00560 3.12693 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.50625 0.00122 -0.00134 0.05318 0.05171 -1.45453 D18 0.57352 -0.00085 0.00078 0.01095 0.01197 0.58550 D19 2.70671 0.00029 -0.00071 0.03364 0.03322 2.73993 D20 1.64504 0.00130 -0.00118 0.05874 0.05761 1.70265 D21 -2.55837 -0.00077 0.00095 0.01650 0.01787 -2.54050 D22 -0.42518 0.00038 -0.00054 0.03919 0.03912 -0.38606 D23 0.00264 0.00003 0.00005 0.00224 0.00234 0.00498 D24 -3.13987 0.00013 0.00019 0.00512 0.00536 -3.13452 D25 3.13390 -0.00004 -0.00013 -0.00362 -0.00386 3.13004 D26 -0.00861 0.00006 0.00001 -0.00074 -0.00084 -0.00945 D27 -1.64504 -0.00130 0.00118 -0.05874 -0.05761 -1.70265 D28 2.55837 0.00077 -0.00095 -0.01650 -0.01787 2.54050 D29 0.42518 -0.00038 0.00054 -0.03919 -0.03912 0.38606 D30 1.50625 -0.00122 0.00134 -0.05318 -0.05171 1.45453 D31 -0.57352 0.00085 -0.00078 -0.01095 -0.01197 -0.58550 D32 -2.70671 -0.00029 0.00071 -0.03364 -0.03322 -2.73993 D33 -0.00264 -0.00004 -0.00005 -0.00225 -0.00235 -0.00499 D34 3.13809 0.00013 0.00016 0.00367 0.00382 -3.14127 D35 3.13986 -0.00013 -0.00019 -0.00513 -0.00536 3.13451 D36 -0.00258 0.00003 0.00003 0.00080 0.00081 -0.00177 D37 -0.59510 0.00147 -0.00124 0.06323 0.06195 -0.53315 D38 -2.64879 0.00609 -0.00573 0.12337 0.11742 -2.53137 D39 1.40438 -0.00204 0.00197 0.03464 0.03662 1.44100 D40 1.46083 0.00041 -0.00235 0.06550 0.06314 1.52397 D41 -0.59286 0.00503 -0.00683 0.12564 0.11861 -0.47425 D42 -2.82288 -0.00310 0.00087 0.03691 0.03782 -2.78506 D43 -2.74071 0.00127 0.00118 0.05455 0.05567 -2.68504 D44 1.48879 0.00589 -0.00331 0.11468 0.11114 1.59992 D45 -0.74123 -0.00224 0.00439 0.02596 0.03034 -0.71088 D46 0.59510 -0.00147 0.00124 -0.06323 -0.06195 0.53315 D47 2.64879 -0.00609 0.00573 -0.12337 -0.11742 2.53137 D48 -1.40438 0.00204 -0.00197 -0.03464 -0.03662 -1.44100 D49 -1.46083 -0.00041 0.00235 -0.06550 -0.06314 -1.52397 D50 0.59286 -0.00503 0.00683 -0.12564 -0.11861 0.47425 D51 2.82288 0.00310 -0.00087 -0.03691 -0.03782 2.78506 D52 2.74071 -0.00127 -0.00118 -0.05455 -0.05567 2.68504 D53 -1.48879 -0.00589 0.00331 -0.11468 -0.11114 -1.59992 D54 0.74123 0.00224 -0.00439 -0.02596 -0.03034 0.71088 Item Value Threshold Converged? Maximum Force 0.021558 0.000450 NO RMS Force 0.004027 0.000300 NO Maximum Displacement 0.304035 0.001800 NO RMS Displacement 0.044902 0.001200 NO Predicted change in Energy=-4.646507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105771 2.568101 -0.696820 2 6 0 -0.010730 1.367025 -1.412083 3 6 0 -0.132387 0.175565 -0.710540 4 6 0 -0.132387 0.175565 0.710540 5 6 0 -0.010730 1.367025 1.412083 6 6 0 0.105771 2.568101 0.696820 7 1 0 0.201949 3.507498 -1.238937 8 1 0 -0.003604 1.371636 -2.499329 9 1 0 -0.003604 1.371636 2.499329 10 1 0 0.201949 3.507498 1.238937 11 6 0 -0.250941 -1.182258 1.313623 12 1 0 -1.305212 -1.377000 1.589903 13 1 0 0.313056 -1.297526 2.254682 14 6 0 -0.250941 -1.182258 -1.313623 15 1 0 -1.305212 -1.377000 -1.589903 16 1 0 0.313056 -1.297526 -2.254682 17 16 0 0.313658 -2.252480 0.000000 18 8 0 -0.417729 -3.498312 0.000000 19 8 0 1.757719 -2.310707 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402768 0.000000 3 C 2.404399 1.387998 0.000000 4 C 2.785966 2.437192 1.421080 0.000000 5 C 2.429738 2.824166 2.437192 1.387998 0.000000 6 C 1.393640 2.429738 2.785966 2.404399 1.402768 7 H 1.088857 2.157971 3.390097 3.874793 3.413908 8 H 2.166225 1.087279 2.155675 3.427890 3.911421 9 H 3.414507 3.911421 3.427890 2.155675 1.087279 10 H 2.153804 3.413908 3.874793 3.390097 2.157971 11 C 4.270166 3.739788 2.440282 1.490452 2.562468 12 H 4.773237 4.268169 3.012974 2.135241 3.039239 13 H 4.867997 4.544209 3.340802 2.180090 2.813297 14 C 3.817444 2.562468 1.490452 2.440282 3.739788 15 H 4.283957 3.039239 2.135241 3.012974 4.268169 16 H 4.172885 2.813297 2.180090 3.340802 4.544209 17 S 4.875118 3.898721 2.568896 2.568896 3.898721 18 O 6.128700 5.082433 3.752820 3.752820 5.082433 19 O 5.197812 4.318228 3.202954 3.202954 4.318228 6 7 8 9 10 6 C 0.000000 7 H 2.153804 0.000000 8 H 3.414507 2.488523 0.000000 9 H 2.166225 4.310312 4.998658 0.000000 10 H 1.088857 2.477874 4.310312 2.488523 0.000000 11 C 3.817444 5.358590 4.595884 2.826562 4.712165 12 H 4.283957 5.842276 5.096175 3.174309 5.123771 13 H 4.172885 5.941883 5.461256 2.698991 4.912468 14 C 4.270166 4.712165 2.826562 4.595884 5.358590 15 H 4.773237 5.123771 3.174309 5.096175 5.842276 16 H 4.867997 4.912468 2.698991 5.461256 5.941883 17 S 4.875118 5.892775 4.413787 4.413787 5.892775 18 O 6.128700 7.141452 5.489493 5.489493 7.141452 19 O 5.197812 6.148731 4.786288 4.786288 6.148731 11 12 13 14 15 11 C 0.000000 12 H 1.107132 0.000000 13 H 1.103164 1.751295 0.000000 14 C 2.627246 3.095137 3.614440 0.000000 15 H 3.095137 3.179806 4.172042 1.107132 0.000000 16 H 3.614440 4.172042 4.509363 1.103164 1.751295 17 S 1.785988 2.432077 2.448577 1.785988 2.432077 18 O 2.667869 2.795600 3.234361 2.667869 2.795600 19 O 2.652115 3.575072 2.863071 2.652115 3.575072 16 17 18 19 16 H 0.000000 17 S 2.448577 0.000000 18 O 3.234361 1.444653 0.000000 19 O 2.863071 1.445234 2.478504 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 0.137834 -3.053230 0.696820 2 6 0 -0.038857 -1.859523 1.412083 3 6 0 -0.220215 -0.675679 0.710540 4 6 0 -0.220215 -0.675679 -0.710540 5 6 0 -0.038857 -1.859523 -1.412083 6 6 0 0.137834 -3.053230 -0.696820 7 1 0 0.281083 -3.986609 1.238937 8 1 0 -0.031508 -1.863770 2.499329 9 1 0 -0.031508 -1.863770 -2.499329 10 1 0 0.281083 -3.986609 -1.238937 11 6 0 -0.406831 0.674474 -1.313623 12 1 0 -1.469553 0.816007 -1.589903 13 1 0 0.150663 0.817930 -2.254682 14 6 0 -0.406831 0.674474 1.313623 15 1 0 -1.469553 0.816007 1.589903 16 1 0 0.150663 0.817930 2.254682 17 16 0 0.103292 1.771708 0.000000 18 8 0 -0.689758 2.979224 0.000000 19 8 0 1.542604 1.902405 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5241951 0.6958247 0.6206891 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 342.3866922422 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002304 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=3.53D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.963250824541E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9972 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 0.000139773 0.001741309 -0.000457630 2 6 -0.000388923 0.000712788 -0.001399400 3 6 -0.000175389 -0.000050393 -0.000388098 4 6 -0.000175389 -0.000050393 0.000388098 5 6 -0.000388923 0.000712788 0.001399400 6 6 0.000139773 0.001741309 0.000457630 7 1 0.000022567 0.000351920 -0.000370813 8 1 0.000054776 0.000197739 -0.000566258 9 1 0.000054776 0.000197739 0.000566258 10 1 0.000022567 0.000351920 0.000370813 11 6 0.000930488 -0.001609983 0.000612740 12 1 -0.000654554 -0.002201527 0.002158238 13 1 0.001027490 0.000349920 0.000376718 14 6 0.000930488 -0.001609983 -0.000612740 15 1 -0.000654554 -0.002201527 -0.002158238 16 1 0.001027490 0.000349920 -0.000376718 17 16 0.002141439 0.000517498 0.000000000 18 8 -0.003197594 0.001444095 0.000000000 19 8 -0.000856298 -0.000945140 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197594 RMS 0.001045775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003564738 RMS 0.001060858 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.78D-03 DEPred=-4.65D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 1.4270D+00 1.1649D+00 Trust test= 1.03D+00 RLast= 3.88D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00654 0.00983 0.01186 0.01425 0.01921 Eigenvalues --- 0.01946 0.01954 0.02072 0.02076 0.02086 Eigenvalues --- 0.03254 0.04718 0.05922 0.06058 0.06437 Eigenvalues --- 0.07446 0.08114 0.08263 0.08542 0.09035 Eigenvalues --- 0.10592 0.12789 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22253 0.22966 0.22974 Eigenvalues --- 0.24588 0.26898 0.27630 0.27867 0.30728 Eigenvalues --- 0.36885 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37272 0.38893 0.39748 Eigenvalues --- 0.41170 0.43132 0.43939 0.44559 0.45682 Eigenvalues --- 0.54725 RFO step: Lambda=-2.50675837D-03 EMin= 6.53731127D-03 Quartic linear search produced a step of 0.19059. Iteration 1 RMS(Cart)= 0.06431660 RMS(Int)= 0.00216745 Iteration 2 RMS(Cart)= 0.00263219 RMS(Int)= 0.00043725 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00043725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043725 ClnCor: largest displacement from symmetrization is 2.45D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65085 0.00228 -0.00165 0.00505 0.00350 2.65435 R2 2.63360 0.00176 -0.00248 0.00312 0.00083 2.63443 R3 2.05764 0.00049 0.00053 0.00165 0.00218 2.05982 R4 2.62294 0.00309 -0.00218 0.00779 0.00551 2.62845 R5 2.05466 0.00057 0.00060 0.00190 0.00250 2.05716 R6 2.68545 0.00356 -0.00096 0.00984 0.00891 2.69437 R7 2.81655 0.00353 -0.00859 0.01318 0.00468 2.82123 R8 2.62294 0.00309 -0.00218 0.00779 0.00551 2.62845 R9 2.81655 0.00353 -0.00859 0.01318 0.00468 2.82123 R10 2.65085 0.00228 -0.00165 0.00505 0.00350 2.65435 R11 2.05466 0.00057 0.00060 0.00190 0.00250 2.05716 R12 2.05764 0.00049 0.00053 0.00165 0.00218 2.05982 R13 2.09218 0.00155 0.00133 0.00510 0.00643 2.09860 R14 2.08468 0.00081 0.00096 0.00282 0.00378 2.08846 R15 3.37503 0.00014 0.00314 0.00088 0.00386 3.37888 R16 2.09218 0.00155 0.00133 0.00510 0.00643 2.09860 R17 2.08468 0.00081 0.00096 0.00282 0.00378 2.08846 R18 3.37503 0.00014 0.00314 0.00088 0.00386 3.37888 R19 2.73000 0.00037 0.00637 -0.00022 0.00616 2.73615 R20 2.73110 -0.00082 0.00595 -0.00365 0.00230 2.73340 A1 2.10586 0.00004 -0.00003 -0.00114 -0.00110 2.10476 A2 2.08537 -0.00017 -0.00022 -0.00049 -0.00075 2.08462 A3 2.09195 0.00013 0.00025 0.00163 0.00185 2.09380 A4 2.07663 0.00049 0.00028 0.00437 0.00442 2.08105 A5 2.10099 -0.00045 -0.00027 -0.00363 -0.00378 2.09721 A6 2.10556 -0.00004 -0.00001 -0.00073 -0.00064 2.10492 A7 2.10068 -0.00053 -0.00025 -0.00323 -0.00332 2.09736 A8 2.19503 0.00056 -0.00183 -0.00523 -0.00612 2.18891 A9 1.98737 -0.00003 0.00207 0.00852 0.00948 1.99685 A10 2.10068 -0.00053 -0.00025 -0.00323 -0.00332 2.09736 A11 1.98737 -0.00003 0.00207 0.00852 0.00948 1.99685 A12 2.19503 0.00056 -0.00183 -0.00523 -0.00612 2.18891 A13 2.07663 0.00049 0.00028 0.00437 0.00442 2.08105 A14 2.10556 -0.00004 -0.00001 -0.00073 -0.00064 2.10492 A15 2.10099 -0.00045 -0.00027 -0.00363 -0.00378 2.09721 A16 2.10586 0.00004 -0.00003 -0.00114 -0.00110 2.10476 A17 2.09195 0.00013 0.00025 0.00163 0.00185 2.09380 A18 2.08537 -0.00017 -0.00022 -0.00049 -0.00075 2.08462 A19 1.91449 0.00101 -0.00228 0.00882 0.00697 1.92146 A20 1.98198 0.00050 -0.00176 0.00110 -0.00008 1.98190 A21 1.79584 -0.00095 0.00304 0.01143 0.01269 1.80853 A22 1.82925 -0.00053 -0.00382 -0.00959 -0.01373 1.81552 A23 1.95970 -0.00056 0.00252 -0.00772 -0.00494 1.95476 A24 1.98581 0.00060 0.00244 -0.00344 -0.00043 1.98538 A25 1.91449 0.00101 -0.00228 0.00882 0.00697 1.92146 A26 1.98198 0.00050 -0.00176 0.00110 -0.00008 1.98190 A27 1.79584 -0.00095 0.00304 0.01143 0.01269 1.80853 A28 1.82925 -0.00053 -0.00382 -0.00959 -0.01373 1.81552 A29 1.95970 -0.00056 0.00252 -0.00772 -0.00494 1.95476 A30 1.98581 0.00060 0.00244 -0.00344 -0.00043 1.98538 A31 1.65286 0.00266 -0.00074 0.02759 0.02455 1.67741 A32 1.93555 -0.00138 -0.00724 -0.01351 -0.02012 1.91543 A33 1.91773 -0.00058 -0.00332 -0.00197 -0.00482 1.91290 A34 1.93555 -0.00138 -0.00724 -0.01351 -0.02012 1.91543 A35 1.91773 -0.00058 -0.00332 -0.00197 -0.00482 1.91290 A36 2.06135 0.00143 0.01780 0.00711 0.02458 2.08593 D1 0.00499 0.00008 0.00045 0.00021 0.00068 0.00567 D2 -3.13451 0.00006 0.00102 -0.00082 0.00023 -3.13427 D3 3.14127 0.00004 -0.00073 0.00101 0.00029 3.14156 D4 0.00177 0.00002 -0.00015 -0.00001 -0.00016 0.00162 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13626 -0.00004 -0.00118 0.00080 -0.00040 3.13586 D7 -3.13626 0.00004 0.00118 -0.00080 0.00040 -3.13586 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00498 -0.00008 -0.00045 -0.00020 -0.00067 -0.00565 D10 -3.13004 0.00008 0.00073 -0.00479 -0.00399 -3.13403 D11 3.13452 -0.00006 -0.00102 0.00082 -0.00022 3.13429 D12 0.00945 0.00010 0.00016 -0.00376 -0.00354 0.00591 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.12693 0.00013 0.00107 -0.00396 -0.00284 -3.12977 D15 3.12693 -0.00013 -0.00107 0.00396 0.00284 3.12977 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.45453 0.00014 0.00986 0.06777 0.07746 -1.37708 D18 0.58550 0.00046 0.00228 0.06232 0.06481 0.65031 D19 2.73993 0.00083 0.00633 0.06640 0.07287 2.81280 D20 1.70265 0.00029 0.01098 0.06352 0.07441 1.77706 D21 -2.54050 0.00061 0.00341 0.05808 0.06176 -2.47874 D22 -0.38606 0.00099 0.00746 0.06216 0.06982 -0.31624 D23 0.00498 0.00008 0.00045 0.00020 0.00067 0.00565 D24 -3.13452 0.00006 0.00102 -0.00082 0.00022 -3.13429 D25 3.13004 -0.00008 -0.00073 0.00479 0.00399 3.13403 D26 -0.00945 -0.00010 -0.00016 0.00376 0.00354 -0.00591 D27 -1.70265 -0.00029 -0.01098 -0.06352 -0.07441 -1.77706 D28 2.54050 -0.00061 -0.00341 -0.05808 -0.06176 2.47874 D29 0.38606 -0.00099 -0.00746 -0.06216 -0.06982 0.31624 D30 1.45453 -0.00014 -0.00986 -0.06777 -0.07746 1.37708 D31 -0.58550 -0.00046 -0.00228 -0.06232 -0.06481 -0.65031 D32 -2.73993 -0.00083 -0.00633 -0.06640 -0.07287 -2.81280 D33 -0.00499 -0.00008 -0.00045 -0.00021 -0.00068 -0.00567 D34 -3.14127 -0.00004 0.00073 -0.00101 -0.00029 -3.14156 D35 3.13451 -0.00006 -0.00102 0.00082 -0.00023 3.13427 D36 -0.00177 -0.00002 0.00015 0.00001 0.00016 -0.00162 D37 -0.53315 0.00058 0.01181 0.08364 0.09565 -0.43750 D38 -2.53137 0.00124 0.02238 0.08950 0.11220 -2.41918 D39 1.44100 0.00095 0.00698 0.09282 0.09973 1.54073 D40 1.52397 0.00095 0.01203 0.09706 0.10898 1.63295 D41 -0.47425 0.00161 0.02261 0.10291 0.12552 -0.34873 D42 -2.78506 0.00132 0.00721 0.10624 0.11305 -2.67201 D43 -2.68504 0.00027 0.01061 0.07649 0.08732 -2.59772 D44 1.59992 0.00094 0.02118 0.08235 0.10386 1.70379 D45 -0.71088 0.00064 0.00578 0.08568 0.09139 -0.61949 D46 0.53315 -0.00058 -0.01181 -0.08364 -0.09565 0.43750 D47 2.53137 -0.00124 -0.02238 -0.08950 -0.11220 2.41918 D48 -1.44100 -0.00095 -0.00698 -0.09282 -0.09973 -1.54073 D49 -1.52397 -0.00095 -0.01203 -0.09706 -0.10898 -1.63295 D50 0.47425 -0.00161 -0.02261 -0.10291 -0.12552 0.34873 D51 2.78506 -0.00132 -0.00721 -0.10624 -0.11305 2.67201 D52 2.68504 -0.00027 -0.01061 -0.07649 -0.08732 2.59772 D53 -1.59992 -0.00094 -0.02118 -0.08235 -0.10386 -1.70379 D54 0.71088 -0.00064 -0.00578 -0.08568 -0.09139 0.61949 Item Value Threshold Converged? Maximum Force 0.003565 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.337505 0.001800 NO RMS Displacement 0.064166 0.001200 NO Predicted change in Energy=-1.590475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071726 2.580894 -0.697040 2 6 0 -0.016324 1.375011 -1.411922 3 6 0 -0.110761 0.176223 -0.712899 4 6 0 -0.110761 0.176223 0.712899 5 6 0 -0.016324 1.375011 1.411922 6 6 0 0.071726 2.580894 0.697040 7 1 0 0.145890 3.522282 -1.241480 8 1 0 -0.008857 1.382693 -2.500471 9 1 0 -0.008857 1.382693 2.500471 10 1 0 0.145890 3.522282 1.241480 11 6 0 -0.201490 -1.180215 1.329895 12 1 0 -1.237350 -1.370618 1.682063 13 1 0 0.415729 -1.293799 2.239582 14 6 0 -0.201490 -1.180215 -1.329895 15 1 0 -1.237350 -1.370618 -1.682063 16 1 0 0.415729 -1.293799 -2.239582 17 16 0 0.266596 -2.279906 0.000000 18 8 0 -0.596330 -3.442577 0.000000 19 8 0 1.702058 -2.457877 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404622 0.000000 3 C 2.411637 1.390914 0.000000 4 C 2.793505 2.441490 1.425797 0.000000 5 C 2.430973 2.823844 2.441490 1.390914 0.000000 6 C 1.394081 2.430973 2.793505 2.411637 1.404622 7 H 1.090012 2.160125 3.397261 3.883501 3.417255 8 H 2.166689 1.088602 2.159020 3.433904 3.912408 9 H 3.415591 3.912408 3.433904 2.159020 1.088602 10 H 2.156287 3.417255 3.883501 3.397261 2.160125 11 C 4.281245 3.752469 2.453806 1.492930 2.563238 12 H 4.794608 4.313019 3.065578 2.145042 3.017012 13 H 4.873945 4.543424 3.339955 2.183786 2.827408 14 C 3.823754 2.563238 1.492930 2.453806 3.752469 15 H 4.277663 3.017012 2.145042 3.065578 4.313019 16 H 4.184618 2.827408 2.183786 3.339955 4.543424 17 S 4.914389 3.928356 2.585187 2.585187 3.928356 18 O 6.100358 5.053621 3.720177 3.720177 5.053621 19 O 5.341635 4.431410 3.276129 3.276129 4.431410 6 7 8 9 10 6 C 0.000000 7 H 2.156287 0.000000 8 H 3.415591 2.487338 0.000000 9 H 2.166689 4.313235 5.000942 0.000000 10 H 1.090012 2.482961 4.313235 2.487338 0.000000 11 C 3.823754 5.370859 4.612733 2.824154 4.716139 12 H 4.277663 5.865232 5.155920 3.124053 5.103719 13 H 4.184618 5.948551 5.460036 2.722489 4.925816 14 C 4.281245 4.716139 2.824154 4.612733 5.370859 15 H 4.794608 5.103719 3.124053 5.155920 5.865232 16 H 4.873945 4.925816 2.722489 5.460036 5.948551 17 S 4.914389 5.934748 4.443293 4.443293 5.934748 18 O 6.100358 7.113468 5.466325 5.466325 7.113468 19 O 5.341635 6.302796 4.891785 4.891785 6.302796 11 12 13 14 15 11 C 0.000000 12 H 1.110533 0.000000 13 H 1.105166 1.746253 0.000000 14 C 2.659791 3.190792 3.624229 0.000000 15 H 3.190792 3.364127 4.256510 1.110533 0.000000 16 H 3.624229 4.256510 4.479165 1.105166 1.746253 17 S 1.788028 2.432693 2.451607 1.788028 2.432693 18 O 2.653828 2.744678 3.264543 2.653828 2.744678 19 O 2.650384 3.556907 2.832922 2.650384 3.556907 16 17 18 19 16 H 0.000000 17 S 2.451607 0.000000 18 O 3.264543 1.447911 0.000000 19 O 2.832922 1.446453 2.500444 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 0.109060 -3.076555 0.697040 2 6 0 -0.032068 -1.875726 1.411922 3 6 0 -0.179265 -0.682268 0.712899 4 6 0 -0.179265 -0.682268 -0.712899 5 6 0 -0.032068 -1.875726 -1.411922 6 6 0 0.109060 -3.076555 -0.697040 7 1 0 0.224657 -4.013758 1.241480 8 1 0 -0.024270 -1.883071 2.500471 9 1 0 -0.024270 -1.883071 -2.500471 10 1 0 0.224657 -4.013758 -1.241480 11 6 0 -0.329707 0.668851 -1.329895 12 1 0 -1.372955 0.813401 -1.682063 13 1 0 0.281904 0.809537 -2.239582 14 6 0 -0.329707 0.668851 1.329895 15 1 0 -1.372955 0.813401 1.682063 16 1 0 0.281904 0.809537 2.239582 17 16 0 0.089440 1.788110 0.000000 18 8 0 -0.823905 2.911607 0.000000 19 8 0 1.515660 2.029194 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5112562 0.6879255 0.6127736 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 341.5840164615 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.000000 -0.005127 Ang= -0.59 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=6.11D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.983441952768E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-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 0.000071059 0.000048678 -0.000353868 2 6 -0.000466742 -0.000426065 0.000361631 3 6 0.000388215 -0.000061145 0.002105142 4 6 0.000388215 -0.000061145 -0.002105142 5 6 -0.000466742 -0.000426065 -0.000361631 6 6 0.000071059 0.000048678 0.000353868 7 1 -0.000069819 -0.000287797 0.000065778 8 1 -0.000002705 -0.000035589 0.000225393 9 1 -0.000002705 -0.000035589 -0.000225393 10 1 -0.000069819 -0.000287797 -0.000065778 11 6 -0.000553487 -0.000361753 -0.001461160 12 1 0.000497044 -0.001221640 0.000914335 13 1 0.001184635 0.000713380 -0.000913931 14 6 -0.000553487 -0.000361753 0.001461160 15 1 0.000497044 -0.001221640 -0.000914335 16 1 0.001184635 0.000713380 0.000913931 17 16 -0.000242839 0.003440455 0.000000000 18 8 0.001101064 0.002047201 0.000000000 19 8 -0.002954624 -0.002223796 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440455 RMS 0.001004817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002658558 RMS 0.000658926 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 Update second derivatives using D2CorX and points 4 5 DE= -2.02D-03 DEPred=-1.59D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 1.9591D+00 1.5325D+00 Trust test= 1.27D+00 RLast= 5.11D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00967 0.01140 0.01424 0.01921 Eigenvalues --- 0.01946 0.01954 0.02072 0.02076 0.02086 Eigenvalues --- 0.03215 0.04794 0.05898 0.06040 0.06361 Eigenvalues --- 0.07595 0.08210 0.08318 0.08773 0.09401 Eigenvalues --- 0.10591 0.13024 0.15993 0.16000 0.16000 Eigenvalues --- 0.16008 0.22000 0.22369 0.23193 0.23314 Eigenvalues --- 0.24597 0.26962 0.27504 0.28155 0.32070 Eigenvalues --- 0.37164 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37352 0.39339 0.39752 Eigenvalues --- 0.41169 0.43590 0.44569 0.45680 0.49202 Eigenvalues --- 0.56623 RFO step: Lambda=-2.25447106D-03 EMin= 2.76640105D-03 Quartic linear search produced a step of 1.59079. Iteration 1 RMS(Cart)= 0.12772288 RMS(Int)= 0.01694279 Iteration 2 RMS(Cart)= 0.01744386 RMS(Int)= 0.00244858 Iteration 3 RMS(Cart)= 0.00027556 RMS(Int)= 0.00243392 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00243392 ClnCor: largest displacement from symmetrization is 8.75D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65435 -0.00038 0.00558 -0.00673 -0.00060 2.65375 R2 2.63443 -0.00005 0.00133 -0.00389 -0.00147 2.63296 R3 2.05982 -0.00029 0.00347 -0.00317 0.00030 2.06013 R4 2.62845 -0.00076 0.00877 -0.01039 -0.00216 2.62628 R5 2.05716 -0.00023 0.00398 -0.00306 0.00092 2.05808 R6 2.69437 -0.00222 0.01418 -0.01930 -0.00489 2.68948 R7 2.82123 -0.00064 0.00745 -0.01741 -0.00940 2.81183 R8 2.62845 -0.00076 0.00877 -0.01039 -0.00216 2.62628 R9 2.82123 -0.00064 0.00745 -0.01741 -0.00940 2.81183 R10 2.65435 -0.00038 0.00558 -0.00673 -0.00060 2.65375 R11 2.05716 -0.00023 0.00398 -0.00306 0.00092 2.05808 R12 2.05982 -0.00029 0.00347 -0.00317 0.00030 2.06013 R13 2.09860 0.00004 0.01022 -0.00427 0.00595 2.10455 R14 2.08846 -0.00016 0.00602 -0.00370 0.00232 2.09078 R15 3.37888 -0.00247 0.00613 -0.01821 -0.01308 3.36580 R16 2.09860 0.00004 0.01022 -0.00427 0.00595 2.10455 R17 2.08846 -0.00016 0.00602 -0.00370 0.00232 2.09078 R18 3.37888 -0.00247 0.00613 -0.01821 -0.01308 3.36580 R19 2.73615 -0.00230 0.00979 -0.00894 0.00085 2.73700 R20 2.73340 -0.00266 0.00366 -0.00813 -0.00447 2.72893 A1 2.10476 -0.00031 -0.00175 -0.00201 -0.00335 2.10141 A2 2.08462 0.00007 -0.00120 0.00050 -0.00091 2.08371 A3 2.09380 0.00025 0.00294 0.00153 0.00427 2.09806 A4 2.08105 0.00007 0.00703 -0.00014 0.00564 2.08669 A5 2.09721 0.00000 -0.00602 0.00180 -0.00359 2.09362 A6 2.10492 -0.00007 -0.00101 -0.00166 -0.00205 2.10287 A7 2.09736 0.00024 -0.00529 0.00217 -0.00228 2.09508 A8 2.18891 -0.00029 -0.00973 -0.00737 -0.01190 2.17701 A9 1.99685 0.00005 0.01508 0.00530 0.01424 2.01109 A10 2.09736 0.00024 -0.00529 0.00217 -0.00228 2.09508 A11 1.99685 0.00005 0.01508 0.00530 0.01424 2.01109 A12 2.18891 -0.00029 -0.00973 -0.00737 -0.01190 2.17701 A13 2.08105 0.00007 0.00703 -0.00014 0.00564 2.08669 A14 2.10492 -0.00007 -0.00101 -0.00166 -0.00205 2.10287 A15 2.09721 0.00000 -0.00602 0.00180 -0.00359 2.09362 A16 2.10476 -0.00031 -0.00175 -0.00201 -0.00335 2.10141 A17 2.09380 0.00025 0.00294 0.00153 0.00427 2.09806 A18 2.08462 0.00007 -0.00120 0.00050 -0.00091 2.08371 A19 1.92146 0.00060 0.01109 0.00862 0.02239 1.94385 A20 1.98190 -0.00013 -0.00013 -0.01421 -0.01071 1.97119 A21 1.80853 -0.00019 0.02019 0.00726 0.01754 1.82607 A22 1.81552 0.00012 -0.02185 0.00875 -0.01467 1.80085 A23 1.95476 -0.00034 -0.00785 0.00181 -0.00418 1.95059 A24 1.98538 -0.00004 -0.00069 -0.01212 -0.00983 1.97554 A25 1.92146 0.00060 0.01109 0.00862 0.02239 1.94385 A26 1.98190 -0.00013 -0.00013 -0.01421 -0.01071 1.97119 A27 1.80853 -0.00019 0.02019 0.00726 0.01754 1.82607 A28 1.81552 0.00012 -0.02185 0.00875 -0.01467 1.80085 A29 1.95476 -0.00034 -0.00785 0.00181 -0.00418 1.95059 A30 1.98538 -0.00004 -0.00069 -0.01212 -0.00983 1.97554 A31 1.67741 0.00051 0.03906 0.00914 0.03569 1.71309 A32 1.91543 -0.00001 -0.03201 0.00512 -0.02300 1.89242 A33 1.91290 0.00029 -0.00767 0.00747 0.00241 1.91532 A34 1.91543 -0.00001 -0.03201 0.00512 -0.02300 1.89242 A35 1.91290 0.00029 -0.00767 0.00747 0.00241 1.91532 A36 2.08593 -0.00079 0.03909 -0.02646 0.01036 2.09629 D1 0.00567 0.00000 0.00108 -0.00401 -0.00285 0.00282 D2 -3.13427 -0.00001 0.00037 -0.00423 -0.00379 -3.13806 D3 3.14156 0.00003 0.00047 0.00122 0.00171 -3.13991 D4 0.00162 0.00002 -0.00025 0.00100 0.00077 0.00238 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13586 0.00003 -0.00063 0.00525 0.00458 3.14044 D7 -3.13586 -0.00003 0.00063 -0.00525 -0.00458 -3.14044 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00565 -0.00001 -0.00107 0.00398 0.00283 -0.00281 D10 -3.13403 0.00000 -0.00634 -0.00575 -0.01192 3.13724 D11 3.13429 0.00000 -0.00036 0.00421 0.00378 3.13807 D12 0.00591 0.00001 -0.00563 -0.00553 -0.01098 -0.00506 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.12977 0.00001 -0.00452 -0.00862 -0.01322 3.14020 D15 3.12977 -0.00001 0.00452 0.00862 0.01322 -3.14020 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.37708 0.00009 0.12322 0.05820 0.18061 -1.19647 D18 0.65031 0.00055 0.10310 0.06609 0.17023 0.82055 D19 2.81280 0.00030 0.11592 0.04778 0.16376 2.97656 D20 1.77706 0.00009 0.11837 0.04897 0.16659 1.94365 D21 -2.47874 0.00056 0.09825 0.05687 0.15622 -2.32252 D22 -0.31624 0.00030 0.11107 0.03855 0.14974 -0.16650 D23 0.00565 0.00001 0.00107 -0.00398 -0.00283 0.00281 D24 -3.13429 0.00000 0.00036 -0.00421 -0.00378 -3.13807 D25 3.13403 0.00000 0.00634 0.00575 0.01192 -3.13724 D26 -0.00591 -0.00001 0.00563 0.00553 0.01098 0.00506 D27 -1.77706 -0.00009 -0.11837 -0.04897 -0.16659 -1.94365 D28 2.47874 -0.00056 -0.09825 -0.05687 -0.15622 2.32252 D29 0.31624 -0.00030 -0.11107 -0.03855 -0.14974 0.16650 D30 1.37708 -0.00009 -0.12322 -0.05820 -0.18061 1.19647 D31 -0.65031 -0.00055 -0.10310 -0.06609 -0.17023 -0.82055 D32 -2.81280 -0.00030 -0.11592 -0.04778 -0.16376 -2.97656 D33 -0.00567 0.00000 -0.00108 0.00401 0.00285 -0.00282 D34 -3.14156 -0.00003 -0.00047 -0.00122 -0.00171 3.13991 D35 3.13427 0.00001 -0.00037 0.00423 0.00379 3.13806 D36 -0.00162 -0.00002 0.00025 -0.00100 -0.00077 -0.00238 D37 -0.43750 0.00030 0.15216 0.05385 0.20657 -0.23093 D38 -2.41918 0.00009 0.17848 0.04283 0.22297 -2.19621 D39 1.54073 0.00092 0.15864 0.06801 0.22588 1.76661 D40 1.63295 0.00073 0.17336 0.06929 0.24180 1.87476 D41 -0.34873 0.00052 0.19968 0.05826 0.25820 -0.09053 D42 -2.67201 0.00135 0.17984 0.08345 0.26111 -2.41090 D43 -2.59772 0.00062 0.13891 0.07354 0.21358 -2.38414 D44 1.70379 0.00041 0.16523 0.06252 0.22998 1.93376 D45 -0.61949 0.00124 0.14539 0.08771 0.23289 -0.38661 D46 0.43750 -0.00030 -0.15216 -0.05385 -0.20657 0.23093 D47 2.41918 -0.00009 -0.17848 -0.04283 -0.22297 2.19621 D48 -1.54073 -0.00092 -0.15864 -0.06801 -0.22588 -1.76661 D49 -1.63295 -0.00073 -0.17336 -0.06929 -0.24180 -1.87476 D50 0.34873 -0.00052 -0.19968 -0.05826 -0.25820 0.09053 D51 2.67201 -0.00135 -0.17984 -0.08345 -0.26111 2.41090 D52 2.59772 -0.00062 -0.13891 -0.07354 -0.21358 2.38414 D53 -1.70379 -0.00041 -0.16523 -0.06252 -0.22998 -1.93376 D54 0.61949 -0.00124 -0.14539 -0.08771 -0.23289 0.38661 Item Value Threshold Converged? Maximum Force 0.002659 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.637019 0.001800 NO RMS Displacement 0.138153 0.001200 NO Predicted change in Energy=-1.782966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000497 2.590783 -0.696651 2 6 0 -0.029734 1.379929 -1.407317 3 6 0 -0.062189 0.177269 -0.711606 4 6 0 -0.062189 0.177269 0.711606 5 6 0 -0.029734 1.379929 1.407317 6 6 0 -0.000497 2.590783 0.696651 7 1 0 0.023333 3.532591 -1.245198 8 1 0 -0.026198 1.388323 -2.496367 9 1 0 -0.026198 1.388323 2.496367 10 1 0 0.023333 3.532591 1.245198 11 6 0 -0.100380 -1.168235 1.345778 12 1 0 -1.071666 -1.346922 1.860523 13 1 0 0.640976 -1.282888 2.159015 14 6 0 -0.100380 -1.168235 -1.345778 15 1 0 -1.071666 -1.346922 -1.860523 16 1 0 0.640976 -1.282888 -2.159015 17 16 0 0.153032 -2.307096 0.000000 18 8 0 -0.933425 -3.264884 0.000000 19 8 0 1.522551 -2.765143 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404303 0.000000 3 C 2.414348 1.389769 0.000000 4 C 2.795003 2.436653 1.423211 0.000000 5 C 2.427695 2.814634 2.436653 1.389769 0.000000 6 C 1.393302 2.427695 2.795003 2.414348 1.404303 7 H 1.090172 2.159410 3.398562 3.885174 3.416519 8 H 2.164612 1.089088 2.157155 3.429145 3.903694 9 H 3.412027 3.903694 3.429145 2.157155 1.089088 10 H 2.158321 3.416519 3.885174 3.398562 2.159410 11 C 4.279218 3.752021 2.458591 1.487956 2.549886 12 H 4.815814 4.381795 3.155638 2.159216 2.954105 13 H 4.855063 4.501019 3.296508 2.172900 2.847015 14 C 3.815960 2.549886 1.487956 2.458591 3.752021 15 H 4.243527 2.954105 2.159216 3.155638 4.381795 16 H 4.189907 2.847015 2.172900 3.296508 4.501019 17 S 4.949556 3.950709 2.593217 2.593217 3.950709 18 O 5.970302 4.936749 3.621306 3.621306 4.936749 19 O 5.611678 4.644540 3.416954 3.416954 4.644540 6 7 8 9 10 6 C 0.000000 7 H 2.158321 0.000000 8 H 3.412027 2.483095 0.000000 9 H 2.164612 4.312730 4.992733 0.000000 10 H 1.090172 2.490395 4.312730 2.483095 0.000000 11 C 3.815960 5.369006 4.615579 2.804523 4.703529 12 H 4.243527 5.886780 5.249482 2.996476 5.038581 13 H 4.189907 5.929501 5.408611 2.773859 4.940180 14 C 4.279218 4.703529 2.804523 4.615579 5.369006 15 H 4.815814 5.038581 2.996476 5.249482 5.886780 16 H 4.855063 4.940180 2.773859 5.408611 5.929501 17 S 4.949556 5.972377 4.463193 4.463193 5.972377 18 O 5.970302 6.976501 5.357914 5.357914 6.976501 19 O 5.611678 6.592391 5.087411 5.087411 6.592391 11 12 13 14 15 11 C 0.000000 12 H 1.113682 0.000000 13 H 1.106394 1.739637 0.000000 14 C 2.691556 3.354950 3.584178 0.000000 15 H 3.354950 3.721046 4.369660 1.113682 0.000000 16 H 3.584178 4.369660 4.318030 1.106394 1.739637 17 S 1.781107 2.425565 2.438942 1.781107 2.425565 18 O 2.626979 2.675674 3.326920 2.626979 2.675674 19 O 2.644833 3.493259 2.763259 2.644833 3.493259 16 17 18 19 16 H 0.000000 17 S 2.438942 0.000000 18 O 3.326920 1.448360 0.000000 19 O 2.763259 1.444088 2.506305 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 0.054070 -3.099905 0.696651 2 6 0 -0.014125 -1.890620 1.407317 3 6 0 -0.085273 -0.689628 0.711606 4 6 0 -0.085273 -0.689628 -0.711606 5 6 0 -0.014125 -1.890620 -1.407317 6 6 0 0.054070 -3.099905 -0.696651 7 1 0 0.108201 -4.040459 1.245198 8 1 0 -0.010321 -1.898896 2.496367 9 1 0 -0.010321 -1.898896 -2.496367 10 1 0 0.108201 -4.040459 -1.245198 11 6 0 -0.166751 0.653950 -1.345778 12 1 0 -1.143285 0.801283 -1.860523 13 1 0 0.570530 0.792405 -2.159015 14 6 0 -0.166751 0.653950 1.345778 15 1 0 -1.143285 0.801283 1.860523 16 1 0 0.570530 0.792405 2.159015 17 16 0 0.049873 1.800377 0.000000 18 8 0 -1.066849 2.722700 0.000000 19 8 0 1.403940 2.302267 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5156633 0.6816445 0.6057966 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 341.3036835738 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.000000 0.000000 -0.011960 Ang= -1.37 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=4.10D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100717048886 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017145 0.000146095 -0.000811432 2 6 0.000019624 0.001559893 -0.001533578 3 6 -0.000372761 0.000474743 0.001833824 4 6 -0.000372761 0.000474743 -0.001833824 5 6 0.000019624 0.001559893 0.001533578 6 6 0.000017145 0.000146095 0.000811432 7 1 0.000015970 -0.000291529 0.000349640 8 1 -0.000043397 -0.000070172 0.000190180 9 1 -0.000043397 -0.000070172 -0.000190180 10 1 0.000015970 -0.000291529 -0.000349640 11 6 -0.000970523 -0.002188840 0.000926985 12 1 0.000775870 0.000379269 -0.000662835 13 1 0.001531151 0.000648767 -0.000405445 14 6 -0.000970523 -0.002188840 -0.000926985 15 1 0.000775870 0.000379269 0.000662835 16 1 0.001531151 0.000648767 0.000405445 17 16 -0.003738066 0.001848219 0.000000000 18 8 0.002293468 -0.001227361 0.000000000 19 8 -0.000501560 -0.001937315 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003738066 RMS 0.001095934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001898041 RMS 0.000609576 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 5 6 DE= -2.37D-03 DEPred=-1.78D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 2.5773D+00 3.4368D+00 Trust test= 1.33D+00 RLast= 1.15D+00 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00944 0.01131 0.01427 0.01921 Eigenvalues --- 0.01946 0.01955 0.02072 0.02076 0.02086 Eigenvalues --- 0.03179 0.04731 0.05860 0.06011 0.06419 Eigenvalues --- 0.07834 0.08311 0.08481 0.09170 0.09170 Eigenvalues --- 0.10593 0.13416 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.22000 0.22603 0.23653 0.23823 Eigenvalues --- 0.24626 0.27063 0.27677 0.28575 0.32392 Eigenvalues --- 0.37221 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37281 0.37395 0.39369 0.39789 Eigenvalues --- 0.41147 0.43612 0.44775 0.45679 0.49423 Eigenvalues --- 0.57056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.30550747D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.47980 -0.47980 Iteration 1 RMS(Cart)= 0.08909274 RMS(Int)= 0.00430886 Iteration 2 RMS(Cart)= 0.00505384 RMS(Int)= 0.00165463 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00165462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00165462 ClnCor: largest displacement from symmetrization is 8.52D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65375 0.00003 -0.00029 -0.00005 0.00003 2.65378 R2 2.63296 0.00077 -0.00071 0.00238 0.00242 2.63538 R3 2.06013 -0.00043 0.00014 -0.00177 -0.00162 2.05850 R4 2.62628 0.00168 -0.00104 0.00560 0.00419 2.63047 R5 2.05808 -0.00019 0.00044 -0.00077 -0.00033 2.05775 R6 2.68948 -0.00089 -0.00234 -0.00114 -0.00334 2.68614 R7 2.81183 0.00160 -0.00451 0.00891 0.00479 2.81662 R8 2.62628 0.00168 -0.00104 0.00560 0.00419 2.63047 R9 2.81183 0.00160 -0.00451 0.00891 0.00479 2.81662 R10 2.65375 0.00003 -0.00029 -0.00005 0.00003 2.65378 R11 2.05808 -0.00019 0.00044 -0.00077 -0.00033 2.05775 R12 2.06013 -0.00043 0.00014 -0.00177 -0.00162 2.05850 R13 2.10455 -0.00104 0.00286 -0.00441 -0.00156 2.10299 R14 2.09078 0.00066 0.00111 0.00251 0.00363 2.09441 R15 3.36580 0.00024 -0.00628 0.00136 -0.00560 3.36021 R16 2.10455 -0.00104 0.00286 -0.00441 -0.00156 2.10299 R17 2.09078 0.00066 0.00111 0.00251 0.00363 2.09441 R18 3.36580 0.00024 -0.00628 0.00136 -0.00560 3.36021 R19 2.73700 -0.00091 0.00041 0.00226 0.00267 2.73967 R20 2.72893 0.00014 -0.00214 0.00618 0.00404 2.73297 A1 2.10141 0.00022 -0.00161 0.00149 0.00016 2.10157 A2 2.08371 0.00005 -0.00043 0.00090 0.00032 2.08403 A3 2.09806 -0.00027 0.00205 -0.00239 -0.00048 2.09758 A4 2.08669 -0.00044 0.00270 -0.00253 -0.00068 2.08601 A5 2.09362 0.00029 -0.00172 0.00184 0.00054 2.09417 A6 2.10287 0.00015 -0.00098 0.00069 0.00013 2.10300 A7 2.09508 0.00022 -0.00109 0.00103 0.00051 2.09560 A8 2.17701 0.00024 -0.00571 -0.00103 -0.00319 2.17382 A9 2.01109 -0.00047 0.00683 0.00001 0.00268 2.01377 A10 2.09508 0.00022 -0.00109 0.00103 0.00051 2.09560 A11 2.01109 -0.00047 0.00683 0.00001 0.00268 2.01377 A12 2.17701 0.00024 -0.00571 -0.00103 -0.00319 2.17382 A13 2.08669 -0.00044 0.00270 -0.00253 -0.00068 2.08601 A14 2.10287 0.00015 -0.00098 0.00069 0.00013 2.10300 A15 2.09362 0.00029 -0.00172 0.00184 0.00054 2.09417 A16 2.10141 0.00022 -0.00161 0.00149 0.00016 2.10157 A17 2.09806 -0.00027 0.00205 -0.00239 -0.00048 2.09758 A18 2.08371 0.00005 -0.00043 0.00090 0.00032 2.08403 A19 1.94385 -0.00048 0.01074 -0.00738 0.00528 1.94913 A20 1.97119 -0.00076 -0.00514 -0.00980 -0.01257 1.95862 A21 1.82607 0.00107 0.00842 0.00663 0.00830 1.83437 A22 1.80085 0.00068 -0.00704 0.01039 0.00235 1.80320 A23 1.95059 -0.00032 -0.00200 0.00313 0.00273 1.95332 A24 1.97554 -0.00027 -0.00472 -0.00367 -0.00641 1.96914 A25 1.94385 -0.00048 0.01074 -0.00738 0.00528 1.94913 A26 1.97119 -0.00076 -0.00514 -0.00980 -0.01257 1.95862 A27 1.82607 0.00107 0.00842 0.00663 0.00830 1.83437 A28 1.80085 0.00068 -0.00704 0.01039 0.00235 1.80320 A29 1.95059 -0.00032 -0.00200 0.00313 0.00273 1.95332 A30 1.97554 -0.00027 -0.00472 -0.00367 -0.00641 1.96914 A31 1.71309 -0.00103 0.01712 0.00202 0.01041 1.72351 A32 1.89242 0.00126 -0.01104 0.01693 0.00808 1.90051 A33 1.91532 0.00030 0.00116 -0.00329 -0.00014 1.91517 A34 1.89242 0.00126 -0.01104 0.01693 0.00808 1.90051 A35 1.91532 0.00030 0.00116 -0.00329 -0.00014 1.91517 A36 2.09629 -0.00190 0.00497 -0.02381 -0.02025 2.07604 D1 0.00282 0.00003 -0.00137 0.00054 -0.00081 0.00201 D2 -3.13806 0.00005 -0.00182 0.00191 0.00011 -3.13795 D3 -3.13991 -0.00001 0.00082 -0.00200 -0.00118 -3.14110 D4 0.00238 0.00001 0.00037 -0.00063 -0.00026 0.00212 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14044 -0.00004 0.00220 -0.00256 -0.00037 3.14007 D7 -3.14044 0.00004 -0.00220 0.00256 0.00037 -3.14007 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00281 -0.00003 0.00136 -0.00054 0.00081 -0.00200 D10 3.13724 0.00019 -0.00572 0.00858 0.00289 3.14013 D11 3.13807 -0.00005 0.00181 -0.00191 -0.00011 3.13795 D12 -0.00506 0.00017 -0.00527 0.00721 0.00197 -0.00310 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14020 0.00020 -0.00634 0.00828 0.00189 -3.14110 D15 -3.14020 -0.00020 0.00634 -0.00828 -0.00189 3.14110 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.19647 0.00016 0.08665 0.02886 0.11487 -1.08160 D18 0.82055 0.00020 0.08168 0.03086 0.11326 0.93381 D19 2.97656 0.00014 0.07857 0.02501 0.10351 3.08008 D20 1.94365 0.00037 0.07993 0.03759 0.11686 2.06051 D21 -2.32252 0.00041 0.07495 0.03959 0.11525 -2.20727 D22 -0.16650 0.00035 0.07185 0.03374 0.10551 -0.06100 D23 0.00281 0.00003 -0.00136 0.00054 -0.00081 0.00200 D24 -3.13807 0.00005 -0.00181 0.00191 0.00011 -3.13795 D25 -3.13724 -0.00019 0.00572 -0.00858 -0.00289 -3.14013 D26 0.00506 -0.00017 0.00527 -0.00721 -0.00197 0.00310 D27 -1.94365 -0.00037 -0.07993 -0.03759 -0.11686 -2.06051 D28 2.32252 -0.00041 -0.07495 -0.03959 -0.11525 2.20727 D29 0.16650 -0.00035 -0.07185 -0.03374 -0.10551 0.06100 D30 1.19647 -0.00016 -0.08665 -0.02886 -0.11487 1.08160 D31 -0.82055 -0.00020 -0.08168 -0.03086 -0.11326 -0.93381 D32 -2.97656 -0.00014 -0.07857 -0.02501 -0.10351 -3.08008 D33 -0.00282 -0.00003 0.00137 -0.00054 0.00081 -0.00201 D34 3.13991 0.00001 -0.00082 0.00200 0.00118 3.14110 D35 3.13806 -0.00005 0.00182 -0.00191 -0.00011 3.13795 D36 -0.00238 -0.00001 -0.00037 0.00063 0.00026 -0.00212 D37 -0.23093 0.00058 0.09911 0.04694 0.14624 -0.08469 D38 -2.19621 -0.00074 0.10698 0.02259 0.13041 -2.06580 D39 1.76661 0.00053 0.10838 0.04316 0.15085 1.91746 D40 1.87476 0.00049 0.11602 0.04383 0.15933 2.03409 D41 -0.09053 -0.00083 0.12388 0.01949 0.14350 0.05298 D42 -2.41090 0.00044 0.12528 0.04005 0.16394 -2.24696 D43 -2.38414 0.00095 0.10248 0.05673 0.15995 -2.22418 D44 1.93376 -0.00037 0.11034 0.03238 0.14413 2.07789 D45 -0.38661 0.00090 0.11174 0.05295 0.16456 -0.22204 D46 0.23093 -0.00058 -0.09911 -0.04694 -0.14624 0.08469 D47 2.19621 0.00074 -0.10698 -0.02259 -0.13041 2.06580 D48 -1.76661 -0.00053 -0.10838 -0.04316 -0.15085 -1.91746 D49 -1.87476 -0.00049 -0.11602 -0.04383 -0.15933 -2.03409 D50 0.09053 0.00083 -0.12388 -0.01949 -0.14350 -0.05298 D51 2.41090 -0.00044 -0.12528 -0.04005 -0.16394 2.24696 D52 2.38414 -0.00095 -0.10248 -0.05673 -0.15995 2.22418 D53 -1.93376 0.00037 -0.11034 -0.03238 -0.14413 -2.07789 D54 0.38661 -0.00090 -0.11174 -0.05295 -0.16456 0.22204 Item Value Threshold Converged? Maximum Force 0.001898 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.352358 0.001800 NO RMS Displacement 0.088816 0.001200 NO Predicted change in Energy=-5.815322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046182 2.596219 -0.697291 2 6 0 -0.042068 1.385121 -1.408163 3 6 0 -0.040412 0.180465 -0.710723 4 6 0 -0.040412 0.180465 0.710723 5 6 0 -0.042068 1.385121 1.408163 6 6 0 -0.046182 2.596219 0.697291 7 1 0 -0.047944 3.537849 -1.244950 8 1 0 -0.038665 1.393193 -2.497042 9 1 0 -0.038665 1.393193 2.497042 10 1 0 -0.047944 3.537849 1.244950 11 6 0 -0.037894 -1.166163 1.349588 12 1 0 -0.950197 -1.330752 1.965270 13 1 0 0.787435 -1.281917 2.080197 14 6 0 -0.037894 -1.166163 -1.349588 15 1 0 -0.950197 -1.330752 -1.965270 16 1 0 0.787435 -1.281917 -2.080197 17 16 0 0.068911 -2.318989 0.000000 18 8 0 -1.117045 -3.152860 0.000000 19 8 0 1.369436 -2.951602 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404320 0.000000 3 C 2.415798 1.391985 0.000000 4 C 2.796141 2.437392 1.421446 0.000000 5 C 2.428933 2.816327 2.437392 1.391985 0.000000 6 C 1.394582 2.428933 2.796141 2.415798 1.404320 7 H 1.089312 2.158914 3.399630 3.885452 3.416619 8 H 2.164817 1.088914 2.159086 3.429354 3.905216 9 H 3.413370 3.905216 3.429354 2.159086 1.088914 10 H 2.158465 3.416619 3.885452 3.399630 2.158914 11 C 4.283141 3.756895 2.461360 1.490490 2.551960 12 H 4.829862 4.425010 3.205062 2.164572 2.917367 13 H 4.842447 4.468761 3.257779 2.167799 2.872768 14 C 3.818517 2.551960 1.490490 2.461360 3.756895 15 H 4.224466 2.917367 2.164572 3.205062 4.425010 16 H 4.200867 2.872768 2.167799 3.257779 4.468761 17 S 4.965755 3.964299 2.600836 2.600836 3.964299 18 O 5.889387 4.871527 3.574259 3.574259 4.871527 19 O 5.767886 4.773095 3.507513 3.507513 4.773095 6 7 8 9 10 6 C 0.000000 7 H 2.158465 0.000000 8 H 3.413370 2.483419 0.000000 9 H 2.164817 4.313020 4.994085 0.000000 10 H 1.089312 2.489900 4.313020 2.483419 0.000000 11 C 3.818517 5.372100 4.620267 2.804809 4.705186 12 H 4.224466 5.901089 5.306882 2.921224 5.003618 13 H 4.200867 5.914778 5.365610 2.830621 4.962423 14 C 4.283141 4.705186 2.804809 4.620267 5.372100 15 H 4.829862 5.003618 2.921224 5.306882 5.901089 16 H 4.842447 4.962423 2.830621 5.365610 5.914778 17 S 4.965755 5.988831 4.475163 4.475163 5.988831 18 O 5.889387 6.889011 5.297615 5.297615 6.889011 19 O 5.767886 6.758095 5.205307 5.205307 6.758095 11 12 13 14 15 11 C 0.000000 12 H 1.112857 0.000000 13 H 1.108313 1.742113 0.000000 14 C 2.699175 3.442044 3.529588 0.000000 15 H 3.442044 3.930540 4.403130 1.112857 0.000000 16 H 3.529588 4.403130 4.160394 1.108313 1.742113 17 S 1.778146 2.424351 2.432902 1.778146 2.424351 18 O 2.633044 2.685182 3.384479 2.633044 2.685182 19 O 2.643815 3.445307 2.730164 2.643815 3.445307 16 17 18 19 16 H 0.000000 17 S 2.432902 0.000000 18 O 3.384479 1.449771 0.000000 19 O 2.730164 1.446224 2.494613 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 0.020140 -3.112008 0.697291 2 6 0 -0.004317 -1.901150 1.408163 3 6 0 -0.031078 -0.696791 0.710723 4 6 0 -0.031078 -0.696791 -0.710723 5 6 0 -0.004317 -1.901150 -1.408163 6 6 0 0.020140 -3.112008 -0.697291 7 1 0 0.040591 -4.053418 1.244950 8 1 0 -0.000724 -1.909140 2.497042 9 1 0 -0.000724 -1.909140 -2.497042 10 1 0 0.040591 -4.053418 -1.244950 11 6 0 -0.060327 0.649522 -1.349588 12 1 0 -0.976258 0.792544 -1.965270 13 1 0 0.762042 0.784713 -2.080197 14 6 0 -0.060327 0.649522 1.349588 15 1 0 -0.976258 0.792544 1.965270 16 1 0 0.762042 0.784713 2.080197 17 16 0 0.019254 1.804546 0.000000 18 8 0 -1.186043 2.610210 0.000000 19 8 0 1.304494 2.467663 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5238709 0.6766214 0.6007365 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 340.9413611741 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000000 0.000000 -0.007148 Ang= -0.82 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=2.59D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101481810475 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 0.000050390 -0.000979960 -0.000382538 2 6 0.000037068 0.000887899 -0.000151740 3 6 -0.000113652 -0.000031417 0.000562972 4 6 -0.000113652 -0.000031417 -0.000562972 5 6 0.000037068 0.000887899 0.000151740 6 6 0.000050390 -0.000979960 0.000382538 7 1 -0.000020034 0.000061682 0.000155323 8 1 -0.000088866 -0.000144576 0.000219794 9 1 -0.000088866 -0.000144576 -0.000219794 10 1 -0.000020034 0.000061682 -0.000155323 11 6 -0.000853286 -0.000171642 0.000747416 12 1 0.000461535 0.000601235 -0.000781419 13 1 0.000950753 0.000355249 -0.000429243 14 6 -0.000853286 -0.000171642 -0.000747416 15 1 0.000461535 0.000601235 0.000781419 16 1 0.000950753 0.000355249 0.000429243 17 16 -0.002463314 -0.002248559 0.000000000 18 8 0.002091138 0.000809206 0.000000000 19 8 -0.000475639 0.000282411 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002463314 RMS 0.000708414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002176049 RMS 0.000383845 Search for a local minimum. Step number 7 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 6 7 DE= -7.65D-04 DEPred=-5.82D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-01 DXNew= 4.3346D+00 2.2571D+00 Trust test= 1.32D+00 RLast= 7.52D-01 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00934 0.01134 0.01429 0.01921 Eigenvalues --- 0.01947 0.01955 0.02073 0.02076 0.02085 Eigenvalues --- 0.03171 0.04686 0.05711 0.05992 0.06221 Eigenvalues --- 0.07946 0.08363 0.08488 0.09335 0.09547 Eigenvalues --- 0.10554 0.13573 0.15995 0.16000 0.16000 Eigenvalues --- 0.16009 0.22000 0.22431 0.23396 0.23991 Eigenvalues --- 0.24640 0.27108 0.27939 0.28716 0.32502 Eigenvalues --- 0.37120 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37251 0.37344 0.39435 0.39768 Eigenvalues --- 0.41151 0.43664 0.44702 0.45680 0.49572 Eigenvalues --- 0.57796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.93766348D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36670 -0.31400 -0.05270 Iteration 1 RMS(Cart)= 0.04460505 RMS(Int)= 0.00122313 Iteration 2 RMS(Cart)= 0.00127712 RMS(Int)= 0.00071887 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00071887 ClnCor: largest displacement from symmetrization is 3.29D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65378 -0.00091 -0.00002 -0.00237 -0.00223 2.65155 R2 2.63538 0.00000 0.00081 -0.00018 0.00095 2.63633 R3 2.05850 -0.00002 -0.00058 0.00037 -0.00021 2.05829 R4 2.63047 -0.00007 0.00142 -0.00050 0.00075 2.63123 R5 2.05775 -0.00022 -0.00007 -0.00053 -0.00061 2.05714 R6 2.68614 -0.00087 -0.00148 -0.00137 -0.00278 2.68337 R7 2.81662 -0.00039 0.00126 -0.00230 -0.00087 2.81575 R8 2.63047 -0.00007 0.00142 -0.00050 0.00075 2.63123 R9 2.81662 -0.00039 0.00126 -0.00230 -0.00087 2.81575 R10 2.65378 -0.00091 -0.00002 -0.00237 -0.00223 2.65155 R11 2.05775 -0.00022 -0.00007 -0.00053 -0.00061 2.05714 R12 2.05850 -0.00002 -0.00058 0.00037 -0.00021 2.05829 R13 2.10299 -0.00090 -0.00026 -0.00235 -0.00261 2.10039 R14 2.09441 0.00039 0.00145 0.00114 0.00260 2.09700 R15 3.36021 0.00036 -0.00274 0.00280 -0.00024 3.35997 R16 2.10299 -0.00090 -0.00026 -0.00235 -0.00261 2.10039 R17 2.09441 0.00039 0.00145 0.00114 0.00260 2.09700 R18 3.36021 0.00036 -0.00274 0.00280 -0.00024 3.35997 R19 2.73967 -0.00218 0.00102 -0.00673 -0.00571 2.73396 R20 2.73297 -0.00055 0.00124 -0.00189 -0.00065 2.73232 A1 2.10157 0.00016 -0.00012 0.00071 0.00071 2.10228 A2 2.08403 0.00009 0.00007 0.00080 0.00081 2.08484 A3 2.09758 -0.00025 0.00005 -0.00151 -0.00152 2.09606 A4 2.08601 -0.00032 0.00005 -0.00126 -0.00158 2.08443 A5 2.09417 0.00031 0.00001 0.00169 0.00188 2.09605 A6 2.10300 0.00002 -0.00006 -0.00043 -0.00030 2.10270 A7 2.09560 0.00016 0.00007 0.00055 0.00087 2.09647 A8 2.17382 -0.00010 -0.00180 -0.00061 -0.00087 2.17295 A9 2.01377 -0.00006 0.00173 0.00005 0.00000 2.01377 A10 2.09560 0.00016 0.00007 0.00055 0.00087 2.09647 A11 2.01377 -0.00006 0.00173 0.00005 0.00000 2.01377 A12 2.17382 -0.00010 -0.00180 -0.00061 -0.00087 2.17295 A13 2.08601 -0.00032 0.00005 -0.00126 -0.00158 2.08443 A14 2.10300 0.00002 -0.00006 -0.00043 -0.00030 2.10270 A15 2.09417 0.00031 0.00001 0.00169 0.00188 2.09605 A16 2.10157 0.00016 -0.00012 0.00071 0.00071 2.10228 A17 2.09758 -0.00025 0.00005 -0.00151 -0.00152 2.09606 A18 2.08403 0.00009 0.00007 0.00080 0.00081 2.08484 A19 1.94913 -0.00043 0.00312 -0.00471 -0.00071 1.94842 A20 1.95862 -0.00045 -0.00517 -0.00411 -0.00833 1.95029 A21 1.83437 0.00055 0.00397 0.00214 0.00318 1.83755 A22 1.80320 0.00050 0.00009 0.00626 0.00593 1.80913 A23 1.95332 -0.00003 0.00078 0.00273 0.00426 1.95757 A24 1.96914 -0.00019 -0.00287 -0.00263 -0.00465 1.96448 A25 1.94913 -0.00043 0.00312 -0.00471 -0.00071 1.94842 A26 1.95862 -0.00045 -0.00517 -0.00411 -0.00833 1.95029 A27 1.83437 0.00055 0.00397 0.00214 0.00318 1.83755 A28 1.80320 0.00050 0.00009 0.00626 0.00593 1.80913 A29 1.95332 -0.00003 0.00078 0.00273 0.00426 1.95757 A30 1.96914 -0.00019 -0.00287 -0.00263 -0.00465 1.96448 A31 1.72351 -0.00095 0.00570 -0.00334 -0.00144 1.72206 A32 1.90051 0.00056 0.00175 0.00345 0.00610 1.90660 A33 1.91517 0.00003 0.00007 -0.00393 -0.00292 1.91226 A34 1.90051 0.00056 0.00175 0.00345 0.00610 1.90660 A35 1.91517 0.00003 0.00007 -0.00393 -0.00292 1.91226 A36 2.07604 -0.00035 -0.00688 0.00317 -0.00431 2.07173 D1 0.00201 0.00002 -0.00045 -0.00082 -0.00127 0.00074 D2 -3.13795 -0.00001 -0.00016 -0.00319 -0.00335 -3.14131 D3 -3.14110 0.00003 -0.00034 0.00151 0.00117 -3.13992 D4 0.00212 0.00000 -0.00005 -0.00085 -0.00091 0.00122 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14007 0.00001 0.00011 0.00236 0.00246 -3.14066 D7 -3.14007 -0.00001 -0.00011 -0.00236 -0.00246 3.14066 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00200 -0.00002 0.00045 0.00082 0.00127 -0.00074 D10 3.14013 0.00009 0.00043 -0.00015 0.00030 3.14043 D11 3.13795 0.00001 0.00016 0.00320 0.00336 3.14131 D12 -0.00310 0.00013 0.00014 0.00224 0.00239 -0.00071 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14110 0.00010 0.00000 -0.00088 -0.00088 3.14120 D15 3.14110 -0.00010 0.00000 0.00088 0.00088 -3.14120 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.08160 0.00012 0.05164 0.00933 0.06068 -1.02092 D18 0.93381 0.00018 0.05050 0.01154 0.06236 0.99617 D19 3.08008 0.00005 0.04659 0.00731 0.05389 3.13397 D20 2.06051 0.00023 0.05163 0.00841 0.05975 2.12026 D21 -2.20727 0.00029 0.05050 0.01061 0.06143 -2.14583 D22 -0.06100 0.00015 0.04658 0.00638 0.05296 -0.00803 D23 0.00200 0.00002 -0.00045 -0.00082 -0.00127 0.00074 D24 -3.13795 -0.00001 -0.00016 -0.00320 -0.00336 -3.14131 D25 -3.14013 -0.00009 -0.00043 0.00015 -0.00030 -3.14043 D26 0.00310 -0.00013 -0.00014 -0.00224 -0.00239 0.00071 D27 -2.06051 -0.00023 -0.05163 -0.00841 -0.05975 -2.12026 D28 2.20727 -0.00029 -0.05050 -0.01061 -0.06143 2.14583 D29 0.06100 -0.00015 -0.04658 -0.00638 -0.05296 0.00803 D30 1.08160 -0.00012 -0.05164 -0.00933 -0.06068 1.02092 D31 -0.93381 -0.00018 -0.05050 -0.01154 -0.06236 -0.99617 D32 -3.08008 -0.00005 -0.04659 -0.00731 -0.05389 -3.13397 D33 -0.00201 -0.00002 0.00045 0.00082 0.00127 -0.00074 D34 3.14110 -0.00003 0.00034 -0.00151 -0.00117 3.13992 D35 3.13795 0.00001 0.00016 0.00319 0.00335 3.14131 D36 -0.00212 0.00000 0.00005 0.00085 0.00091 -0.00122 D37 -0.08469 0.00026 0.06451 0.00904 0.07355 -0.01114 D38 -2.06580 -0.00013 0.05957 0.00562 0.06550 -2.00029 D39 1.91746 -0.00014 0.06722 0.00179 0.06867 1.98613 D40 2.03409 0.00007 0.07117 0.00621 0.07713 2.11121 D41 0.05298 -0.00032 0.06623 0.00279 0.06908 0.12206 D42 -2.24696 -0.00033 0.07388 -0.00104 0.07225 -2.17471 D43 -2.22418 0.00056 0.06991 0.01423 0.08442 -2.13977 D44 2.07789 0.00017 0.06497 0.01080 0.07637 2.15426 D45 -0.22204 0.00016 0.07262 0.00698 0.07954 -0.14251 D46 0.08469 -0.00026 -0.06451 -0.00904 -0.07355 0.01114 D47 2.06580 0.00013 -0.05957 -0.00562 -0.06550 2.00029 D48 -1.91746 0.00014 -0.06722 -0.00179 -0.06867 -1.98613 D49 -2.03409 -0.00007 -0.07117 -0.00621 -0.07713 -2.11121 D50 -0.05298 0.00032 -0.06623 -0.00279 -0.06908 -0.12206 D51 2.24696 0.00033 -0.07388 0.00104 -0.07225 2.17471 D52 2.22418 -0.00056 -0.06991 -0.01423 -0.08442 2.13977 D53 -2.07789 -0.00017 -0.06497 -0.01080 -0.07637 -2.15426 D54 0.22204 -0.00016 -0.07262 -0.00698 -0.07954 0.14251 Item Value Threshold Converged? Maximum Force 0.002176 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.162321 0.001800 NO RMS Displacement 0.044548 0.001200 NO Predicted change in Energy=-1.303495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067694 2.594655 -0.697542 2 6 0 -0.047461 1.385243 -1.408677 3 6 0 -0.028213 0.181002 -0.709988 4 6 0 -0.028213 0.181002 0.709988 5 6 0 -0.047461 1.385243 1.408677 6 6 0 -0.067694 2.594655 0.697542 7 1 0 -0.084337 3.536875 -1.243713 8 1 0 -0.047304 1.392031 -2.497250 9 1 0 -0.047304 1.392031 2.497250 10 1 0 -0.084337 3.536875 1.243713 11 6 0 -0.007222 -1.165051 1.348654 12 1 0 -0.886039 -1.317764 2.011786 13 1 0 0.859682 -1.282677 2.031329 14 6 0 -0.007222 -1.165051 -1.348654 15 1 0 -0.886039 -1.317764 -2.011786 16 1 0 0.859682 -1.282677 -2.031329 17 16 0 0.024620 -2.323267 0.000000 18 8 0 -1.202942 -3.088890 0.000000 19 8 0 1.284950 -3.031889 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403139 0.000000 3 C 2.414008 1.392384 0.000000 4 C 2.794356 2.437070 1.419976 0.000000 5 C 2.428836 2.817354 2.437070 1.392384 0.000000 6 C 1.395084 2.428836 2.794356 2.414008 1.403139 7 H 1.089201 2.158261 3.398514 3.883553 3.415561 8 H 2.164641 1.088594 2.158995 3.428313 3.905933 9 H 3.413710 3.905933 3.428313 2.158995 1.088594 10 H 2.157899 3.415561 3.883553 3.398514 2.158261 11 C 4.280884 3.756127 2.459737 1.490031 2.551318 12 H 4.828786 4.439486 3.223387 2.162601 2.893649 13 H 4.831197 4.446835 3.231955 2.162557 2.885897 14 C 3.816149 2.551318 1.490031 2.459737 3.756127 15 H 4.207607 2.893649 2.162601 3.223387 4.439486 16 H 4.203893 2.885897 2.162557 3.231955 4.446835 17 S 4.968002 3.967696 2.603504 2.603504 3.967696 18 O 5.837640 4.830878 3.546303 3.546303 4.830878 19 O 5.828740 4.823976 3.542760 3.542760 4.823976 6 7 8 9 10 6 C 0.000000 7 H 2.157899 0.000000 8 H 3.413710 2.484569 0.000000 9 H 2.164641 4.312370 4.994500 0.000000 10 H 1.089201 2.487427 4.312370 2.484569 0.000000 11 C 3.816149 5.369769 4.618576 2.803488 4.703729 12 H 4.207607 5.899875 5.327089 2.877871 4.979978 13 H 4.203893 5.902978 5.337107 2.862475 4.973891 14 C 4.280884 4.703729 2.803488 4.618576 5.369769 15 H 4.828786 4.979978 2.877871 5.327089 5.899875 16 H 4.831197 4.973891 2.862475 5.337107 5.902978 17 S 4.968002 5.991657 4.477149 4.477149 5.991657 18 O 5.837640 6.833657 5.258366 5.258366 6.833657 19 O 5.828740 6.824253 5.251878 5.251878 6.824253 11 12 13 14 15 11 C 0.000000 12 H 1.111478 0.000000 13 H 1.109687 1.746183 0.000000 14 C 2.697308 3.476809 3.491367 0.000000 15 H 3.476809 4.023573 4.404038 1.111478 0.000000 16 H 3.491367 4.404038 4.062658 1.109687 1.746183 17 S 1.778017 2.426442 2.430320 1.778017 2.426442 18 O 2.636242 2.699000 3.412202 2.636242 2.699000 19 O 2.640769 3.420336 2.714202 2.640769 3.420336 16 17 18 19 16 H 0.000000 17 S 2.430320 0.000000 18 O 3.412202 1.446750 0.000000 19 O 2.714202 1.445883 2.488544 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 0.002601 -3.112551 0.697542 2 6 0 0.000255 -1.902972 1.408677 3 6 0 -0.002979 -0.698581 0.709988 4 6 0 -0.002979 -0.698581 -0.709988 5 6 0 0.000255 -1.902972 -1.408677 6 6 0 0.002601 -3.112551 -0.697542 7 1 0 0.003548 -4.054917 1.243713 8 1 0 0.000539 -1.909756 2.497250 9 1 0 0.000539 -1.909756 -2.497250 10 1 0 0.003548 -4.054917 -1.243713 11 6 0 -0.007118 0.647629 -1.348654 12 1 0 -0.888632 0.783911 -2.011786 13 1 0 0.857440 0.781416 -2.031329 14 6 0 -0.007118 0.647629 1.348654 15 1 0 -0.888632 0.783911 2.011786 16 1 0 0.857440 0.781416 2.031329 17 16 0 0.003099 1.806237 0.000000 18 8 0 -1.238540 2.548813 0.000000 19 8 0 1.249982 2.538262 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5291831 0.6760096 0.6000664 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 340.9737491700 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003352 Ang= -0.38 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=3.98D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101627503928 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 -0.000038614 -0.000331397 -0.000253768 2 6 -0.000025282 0.000524436 -0.000191203 3 6 0.000004576 -0.000043120 0.000301718 4 6 0.000004576 -0.000043120 -0.000301718 5 6 -0.000025282 0.000524436 0.000191203 6 6 -0.000038614 -0.000331397 0.000253768 7 1 0.000041548 0.000142969 0.000053604 8 1 0.000000587 -0.000080767 0.000070472 9 1 0.000000587 -0.000080767 -0.000070472 10 1 0.000041548 0.000142969 -0.000053604 11 6 -0.000436713 -0.000117850 0.001193534 12 1 0.000214519 0.000245594 -0.000480120 13 1 0.000337865 0.000031295 -0.000321772 14 6 -0.000436713 -0.000117850 -0.001193534 15 1 0.000214519 0.000245594 0.000480120 16 1 0.000337865 0.000031295 0.000321772 17 16 -0.000612148 -0.000854407 0.000000000 18 8 -0.000175274 -0.000024644 0.000000000 19 8 0.000590451 0.000136728 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193534 RMS 0.000353118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489808 RMS 0.000150083 Search for a local minimum. Step number 8 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 7 8 DE= -1.46D-04 DEPred=-1.30D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 4.3346D+00 1.1270D+00 Trust test= 1.12D+00 RLast= 3.76D-01 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00932 0.01136 0.01430 0.01921 Eigenvalues --- 0.01950 0.01955 0.02076 0.02076 0.02085 Eigenvalues --- 0.03173 0.04619 0.05441 0.05985 0.06206 Eigenvalues --- 0.07966 0.08385 0.08570 0.09326 0.09452 Eigenvalues --- 0.10575 0.13570 0.15932 0.16000 0.16000 Eigenvalues --- 0.16008 0.22000 0.22378 0.23459 0.24022 Eigenvalues --- 0.24644 0.27116 0.27739 0.28737 0.32542 Eigenvalues --- 0.36715 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37249 0.37363 0.39432 0.39743 Eigenvalues --- 0.41155 0.43598 0.44600 0.45680 0.51466 Eigenvalues --- 0.58188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.27153650D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27447 -0.24290 -0.07611 0.04454 Iteration 1 RMS(Cart)= 0.00999994 RMS(Int)= 0.00012887 Iteration 2 RMS(Cart)= 0.00007012 RMS(Int)= 0.00011559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011559 ClnCor: largest displacement from symmetrization is 5.11D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65155 -0.00018 -0.00058 -0.00020 -0.00081 2.65074 R2 2.63633 0.00016 0.00040 0.00031 0.00066 2.63699 R3 2.05829 0.00010 -0.00012 0.00038 0.00026 2.05855 R4 2.63123 0.00030 0.00044 0.00053 0.00099 2.63221 R5 2.05714 -0.00007 -0.00022 -0.00011 -0.00033 2.05681 R6 2.68337 -0.00004 -0.00065 -0.00007 -0.00073 2.68263 R7 2.81575 0.00023 0.00033 0.00067 0.00098 2.81673 R8 2.63123 0.00030 0.00044 0.00053 0.00099 2.63221 R9 2.81575 0.00023 0.00033 0.00067 0.00098 2.81673 R10 2.65155 -0.00018 -0.00058 -0.00020 -0.00081 2.65074 R11 2.05714 -0.00007 -0.00022 -0.00011 -0.00033 2.05681 R12 2.05829 0.00010 -0.00012 0.00038 0.00026 2.05855 R13 2.10039 -0.00049 -0.00103 -0.00095 -0.00198 2.09841 R14 2.09700 0.00006 0.00072 -0.00009 0.00064 2.09764 R15 3.35997 0.00046 0.00034 0.00120 0.00158 3.36155 R16 2.10039 -0.00049 -0.00103 -0.00095 -0.00198 2.09841 R17 2.09700 0.00006 0.00072 -0.00009 0.00064 2.09764 R18 3.35997 0.00046 0.00034 0.00120 0.00158 3.36155 R19 2.73396 0.00016 -0.00152 0.00102 -0.00050 2.73346 R20 2.73232 0.00045 0.00015 0.00088 0.00103 2.73335 A1 2.10228 0.00006 0.00035 -0.00001 0.00032 2.10261 A2 2.08484 0.00009 0.00027 0.00065 0.00094 2.08577 A3 2.09606 -0.00015 -0.00062 -0.00065 -0.00126 2.09480 A4 2.08443 -0.00006 -0.00071 0.00009 -0.00056 2.08387 A5 2.09605 0.00011 0.00069 0.00041 0.00108 2.09713 A6 2.10270 -0.00005 0.00001 -0.00050 -0.00052 2.10218 A7 2.09647 0.00000 0.00036 -0.00008 0.00023 2.09670 A8 2.17295 -0.00002 0.00019 -0.00029 -0.00034 2.17261 A9 2.01377 0.00002 -0.00055 0.00037 0.00011 2.01387 A10 2.09647 0.00000 0.00036 -0.00008 0.00023 2.09670 A11 2.01377 0.00002 -0.00055 0.00037 0.00011 2.01387 A12 2.17295 -0.00002 0.00019 -0.00029 -0.00034 2.17261 A13 2.08443 -0.00006 -0.00071 0.00009 -0.00056 2.08387 A14 2.10270 -0.00005 0.00001 -0.00050 -0.00052 2.10218 A15 2.09605 0.00011 0.00069 0.00041 0.00108 2.09713 A16 2.10228 0.00006 0.00035 -0.00001 0.00032 2.10261 A17 2.09606 -0.00015 -0.00062 -0.00065 -0.00126 2.09480 A18 2.08484 0.00009 0.00027 0.00065 0.00094 2.08577 A19 1.94842 -0.00010 -0.00103 0.00034 -0.00082 1.94760 A20 1.95029 -0.00009 -0.00221 -0.00071 -0.00310 1.94719 A21 1.83755 0.00007 0.00035 -0.00049 0.00033 1.83787 A22 1.80913 0.00024 0.00235 0.00276 0.00519 1.81431 A23 1.95757 0.00001 0.00144 0.00059 0.00191 1.95949 A24 1.96448 -0.00014 -0.00104 -0.00252 -0.00369 1.96080 A25 1.94842 -0.00010 -0.00103 0.00034 -0.00082 1.94760 A26 1.95029 -0.00009 -0.00221 -0.00071 -0.00310 1.94719 A27 1.83755 0.00007 0.00035 -0.00049 0.00033 1.83787 A28 1.80913 0.00024 0.00235 0.00276 0.00519 1.81431 A29 1.95757 0.00001 0.00144 0.00059 0.00191 1.95949 A30 1.96448 -0.00014 -0.00104 -0.00252 -0.00369 1.96080 A31 1.72206 -0.00019 -0.00166 0.00026 -0.00080 1.72126 A32 1.90660 0.00009 0.00295 -0.00040 0.00237 1.90898 A33 1.91226 -0.00010 -0.00091 -0.00157 -0.00262 1.90964 A34 1.90660 0.00009 0.00295 -0.00040 0.00237 1.90898 A35 1.91226 -0.00010 -0.00091 -0.00157 -0.00262 1.90964 A36 2.07173 0.00015 -0.00228 0.00315 0.00098 2.07271 D1 0.00074 0.00000 -0.00025 -0.00051 -0.00076 -0.00002 D2 -3.14131 0.00002 -0.00075 0.00088 0.00013 -3.14117 D3 -3.13992 -0.00003 0.00021 -0.00229 -0.00208 3.14118 D4 0.00122 -0.00001 -0.00029 -0.00090 -0.00119 0.00003 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14066 -0.00004 0.00046 -0.00179 -0.00133 3.14120 D7 3.14066 0.00004 -0.00046 0.00179 0.00133 -3.14120 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00074 0.00000 0.00025 0.00051 0.00075 0.00002 D10 3.14043 0.00006 0.00070 0.00073 0.00143 -3.14132 D11 3.14131 -0.00002 0.00075 -0.00089 -0.00014 3.14117 D12 -0.00071 0.00004 0.00121 -0.00067 0.00054 -0.00017 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14120 0.00006 0.00041 0.00020 0.00062 -3.14136 D15 -3.14120 -0.00006 -0.00041 -0.00020 -0.00062 3.14136 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.02092 -0.00002 0.01224 0.00133 0.01361 -1.00732 D18 0.99617 0.00016 0.01311 0.00454 0.01760 1.01377 D19 3.13397 -0.00002 0.01077 0.00073 0.01154 -3.13768 D20 2.12026 0.00004 0.01267 0.00154 0.01426 2.13452 D21 -2.14583 0.00021 0.01354 0.00475 0.01825 -2.12758 D22 -0.00803 0.00004 0.01120 0.00094 0.01219 0.00415 D23 0.00074 0.00000 -0.00025 -0.00051 -0.00075 -0.00002 D24 -3.14131 0.00002 -0.00075 0.00089 0.00014 -3.14117 D25 -3.14043 -0.00006 -0.00070 -0.00073 -0.00143 3.14132 D26 0.00071 -0.00004 -0.00121 0.00067 -0.00054 0.00017 D27 -2.12026 -0.00004 -0.01267 -0.00154 -0.01426 -2.13452 D28 2.14583 -0.00021 -0.01354 -0.00475 -0.01825 2.12758 D29 0.00803 -0.00004 -0.01120 -0.00094 -0.01219 -0.00415 D30 1.02092 0.00002 -0.01224 -0.00133 -0.01361 1.00732 D31 -0.99617 -0.00016 -0.01311 -0.00454 -0.01760 -1.01377 D32 -3.13397 0.00002 -0.01077 -0.00073 -0.01154 3.13768 D33 -0.00074 0.00000 0.00025 0.00051 0.00076 0.00002 D34 3.13992 0.00003 -0.00021 0.00229 0.00208 -3.14118 D35 3.14131 -0.00002 0.00075 -0.00088 -0.00013 3.14117 D36 -0.00122 0.00001 0.00029 0.00090 0.00119 -0.00003 D37 -0.01114 0.00005 0.01560 0.00130 0.01689 0.00576 D38 -2.00029 0.00001 0.01216 0.00176 0.01386 -1.98643 D39 1.98613 -0.00019 0.01355 -0.00084 0.01276 1.99889 D40 2.11121 -0.00002 0.01543 0.00174 0.01720 2.12841 D41 0.12206 -0.00006 0.01199 0.00219 0.01417 0.13623 D42 -2.17471 -0.00026 0.01338 -0.00041 0.01307 -2.16164 D43 -2.13977 0.00019 0.01871 0.00396 0.02261 -2.11716 D44 2.15426 0.00015 0.01527 0.00442 0.01958 2.17384 D45 -0.14251 -0.00005 0.01665 0.00182 0.01848 -0.12403 D46 0.01114 -0.00005 -0.01560 -0.00130 -0.01689 -0.00576 D47 2.00029 -0.00001 -0.01216 -0.00176 -0.01386 1.98643 D48 -1.98613 0.00019 -0.01355 0.00084 -0.01276 -1.99889 D49 -2.11121 0.00002 -0.01543 -0.00174 -0.01720 -2.12841 D50 -0.12206 0.00006 -0.01199 -0.00219 -0.01417 -0.13623 D51 2.17471 0.00026 -0.01338 0.00041 -0.01307 2.16164 D52 2.13977 -0.00019 -0.01871 -0.00396 -0.02261 2.11716 D53 -2.15426 -0.00015 -0.01527 -0.00442 -0.01958 -2.17384 D54 0.14251 0.00005 -0.01665 -0.00182 -0.01848 0.12403 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.035841 0.001800 NO RMS Displacement 0.010000 0.001200 NO Predicted change in Energy=-1.208808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072676 2.594281 -0.697718 2 6 0 -0.049874 1.385515 -1.409027 3 6 0 -0.027134 0.181047 -0.709794 4 6 0 -0.027134 0.181047 0.709794 5 6 0 -0.049874 1.385515 1.409027 6 6 0 -0.072676 2.594281 0.697718 7 1 0 -0.090090 3.537292 -1.242770 8 1 0 -0.049591 1.391485 -2.497429 9 1 0 -0.049591 1.391485 2.497429 10 1 0 -0.090090 3.537292 1.242770 11 6 0 -0.001403 -1.165322 1.348824 12 1 0 -0.871478 -1.314564 2.022434 13 1 0 0.877407 -1.283285 2.016603 14 6 0 -0.001403 -1.165322 -1.348824 15 1 0 -0.871478 -1.314564 -2.022434 16 1 0 0.877407 -1.283285 -2.016603 17 16 0 0.013631 -2.324966 0.000000 18 8 0 -1.221908 -3.077137 0.000000 19 8 0 1.267406 -3.046215 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402710 0.000000 3 C 2.413693 1.392906 0.000000 4 C 2.794076 2.437348 1.419588 0.000000 5 C 2.428993 2.818055 2.437348 1.392906 0.000000 6 C 1.395436 2.428993 2.794076 2.413693 1.402710 7 H 1.089337 2.158565 3.398883 3.883407 3.415229 8 H 2.164765 1.088418 2.159005 3.428111 3.906461 9 H 3.414120 3.906461 3.428111 2.159005 1.088418 10 H 2.157560 3.415229 3.883407 3.398883 2.158565 11 C 4.281124 3.756975 2.459935 1.490547 2.552008 12 H 4.828703 4.443016 3.227203 2.161664 2.888205 13 H 4.827599 4.440415 3.224237 2.161067 2.889895 14 C 3.816232 2.552008 1.490547 2.459935 3.756975 15 H 4.203811 2.888205 2.161664 3.227203 4.443016 16 H 4.204477 2.889895 2.161067 3.224237 4.440415 17 S 4.969230 3.969517 2.604913 2.604913 3.969517 18 O 5.828596 4.824344 3.542183 3.542183 4.824344 19 O 5.839334 4.833304 3.548924 3.548924 4.833304 6 7 8 9 10 6 C 0.000000 7 H 2.157560 0.000000 8 H 3.414120 2.486020 0.000000 9 H 2.164765 4.312217 4.994858 0.000000 10 H 1.089337 2.485539 4.312217 2.486020 0.000000 11 C 3.816232 5.370177 4.618793 2.803369 4.704645 12 H 4.203811 5.900223 5.331732 2.867721 4.975837 13 H 4.204477 5.898942 5.328246 2.871396 4.977231 14 C 4.281124 4.704645 2.803369 4.618793 5.370177 15 H 4.828703 4.975837 2.867721 5.331732 5.900223 16 H 4.827599 4.977231 2.871396 5.328246 5.898942 17 S 4.969230 5.993439 4.478076 4.478076 5.993439 18 O 5.828596 6.824673 5.251673 5.251673 6.824673 19 O 5.839334 6.835923 5.259736 5.259736 6.835923 11 12 13 14 15 11 C 0.000000 12 H 1.110429 0.000000 13 H 1.110023 1.749174 0.000000 14 C 2.697648 3.484922 3.480276 0.000000 15 H 3.484922 4.044868 4.401522 1.110429 0.000000 16 H 3.480276 4.401522 4.033206 1.110023 1.749174 17 S 1.778856 2.427873 2.428558 1.778856 2.427873 18 O 2.638939 2.705495 3.419315 2.638939 2.705495 19 O 2.639501 3.415213 2.706790 2.639501 3.415213 16 17 18 19 16 H 0.000000 17 S 2.428558 0.000000 18 O 3.419315 1.446485 0.000000 19 O 2.706790 1.446427 2.489506 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 0.003830 -3.112709 0.697718 2 6 0 0.003531 -1.903729 1.409027 3 6 0 0.003252 -0.699046 0.709794 4 6 0 0.003252 -0.699046 -0.709794 5 6 0 0.003531 -1.903729 -1.409027 6 6 0 0.003830 -3.112709 -0.697718 7 1 0 0.004439 -4.055881 1.242770 8 1 0 0.003928 -1.909693 2.497429 9 1 0 0.003928 -1.909693 -2.497429 10 1 0 0.004439 -4.055881 -1.242770 11 6 0 0.003252 0.647568 -1.348824 12 1 0 -0.869516 0.780158 -2.022434 13 1 0 0.879647 0.782302 -2.016603 14 6 0 0.003252 0.647568 1.348824 15 1 0 -0.869516 0.780158 2.022434 16 1 0 0.879647 0.782302 2.016603 17 16 0 -0.003875 1.807289 0.000000 18 8 0 -1.253561 2.535714 0.000000 19 8 0 1.235889 2.552363 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5286282 0.6756801 0.5998416 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 340.9468948350 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001412 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=7.16D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101642729573 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 0.000019421 -0.000139884 -0.000169448 2 6 0.000018944 0.000162329 0.000026101 3 6 0.000010559 -0.000119991 0.000193404 4 6 0.000010559 -0.000119991 -0.000193404 5 6 0.000018944 0.000162329 -0.000026101 6 6 0.000019421 -0.000139884 0.000169448 7 1 -0.000016353 0.000051870 0.000004551 8 1 -0.000016171 -0.000033219 0.000001817 9 1 -0.000016171 -0.000033219 -0.000001817 10 1 -0.000016353 0.000051870 -0.000004551 11 6 -0.000170192 0.000124366 0.000523117 12 1 0.000078416 0.000053049 -0.000187930 13 1 0.000055756 -0.000032639 -0.000114197 14 6 -0.000170192 0.000124366 -0.000523117 15 1 0.000078416 0.000053049 0.000187930 16 1 0.000055756 -0.000032639 0.000114197 17 16 -0.000012061 -0.000360830 0.000000000 18 8 -0.000117461 0.000088675 0.000000000 19 8 0.000168761 0.000140394 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523117 RMS 0.000146537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182575 RMS 0.000054752 Search for a local minimum. Step number 9 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 7 8 9 DE= -1.52D-05 DEPred=-1.21D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.89D-02 DXNew= 4.3346D+00 2.6669D-01 Trust test= 1.26D+00 RLast= 8.89D-02 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00932 0.01138 0.01430 0.01921 Eigenvalues --- 0.01955 0.01961 0.02076 0.02080 0.02086 Eigenvalues --- 0.03180 0.04005 0.04989 0.05990 0.06255 Eigenvalues --- 0.07961 0.08381 0.08579 0.09082 0.09314 Eigenvalues --- 0.10595 0.13559 0.15782 0.16000 0.16000 Eigenvalues --- 0.16011 0.22000 0.22481 0.23933 0.24027 Eigenvalues --- 0.24645 0.27117 0.27263 0.28737 0.32347 Eigenvalues --- 0.35785 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37237 0.37252 0.37356 0.39441 0.39748 Eigenvalues --- 0.41157 0.43445 0.44366 0.45680 0.51440 Eigenvalues --- 0.58286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.89919557D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39757 -0.43287 -0.03189 0.07458 -0.00740 Iteration 1 RMS(Cart)= 0.00254688 RMS(Int)= 0.00008755 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00008744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008744 ClnCor: largest displacement from symmetrization is 4.91D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65074 -0.00011 -0.00025 -0.00010 -0.00037 2.65037 R2 2.63699 0.00010 0.00006 0.00033 0.00035 2.63734 R3 2.05855 0.00004 0.00022 -0.00003 0.00020 2.05874 R4 2.63221 0.00005 0.00007 0.00018 0.00026 2.63248 R5 2.05681 0.00000 -0.00008 0.00005 -0.00003 2.05678 R6 2.68263 -0.00007 -0.00001 -0.00024 -0.00025 2.68238 R7 2.81673 -0.00003 0.00003 0.00000 0.00000 2.81673 R8 2.63221 0.00005 0.00007 0.00018 0.00026 2.63248 R9 2.81673 -0.00003 0.00003 0.00000 0.00000 2.81673 R10 2.65074 -0.00011 -0.00025 -0.00010 -0.00037 2.65037 R11 2.05681 0.00000 -0.00008 0.00005 -0.00003 2.05678 R12 2.05855 0.00004 0.00022 -0.00003 0.00020 2.05874 R13 2.09841 -0.00018 -0.00055 -0.00030 -0.00085 2.09756 R14 2.09764 -0.00002 -0.00007 -0.00005 -0.00011 2.09753 R15 3.36155 0.00014 0.00092 0.00013 0.00108 3.36263 R16 2.09841 -0.00018 -0.00055 -0.00030 -0.00085 2.09756 R17 2.09764 -0.00002 -0.00007 -0.00005 -0.00011 2.09753 R18 3.36155 0.00014 0.00092 0.00013 0.00108 3.36263 R19 2.73346 0.00005 -0.00017 0.00010 -0.00007 2.73339 R20 2.73335 0.00008 0.00013 -0.00001 0.00011 2.73346 A1 2.10261 -0.00001 0.00007 -0.00006 -0.00001 2.10260 A2 2.08577 0.00003 0.00032 0.00005 0.00037 2.08615 A3 2.09480 -0.00003 -0.00038 0.00002 -0.00036 2.09444 A4 2.08387 0.00001 -0.00008 0.00006 0.00003 2.08390 A5 2.09713 0.00003 0.00030 0.00006 0.00034 2.09747 A6 2.10218 -0.00004 -0.00022 -0.00012 -0.00037 2.10181 A7 2.09670 0.00000 0.00001 0.00000 -0.00002 2.09668 A8 2.17261 -0.00007 0.00002 -0.00027 -0.00044 2.17217 A9 2.01387 0.00007 -0.00003 0.00027 0.00046 2.01433 A10 2.09670 0.00000 0.00001 0.00000 -0.00002 2.09668 A11 2.01387 0.00007 -0.00003 0.00027 0.00046 2.01433 A12 2.17261 -0.00007 0.00002 -0.00027 -0.00044 2.17217 A13 2.08387 0.00001 -0.00008 0.00006 0.00003 2.08390 A14 2.10218 -0.00004 -0.00022 -0.00012 -0.00037 2.10181 A15 2.09713 0.00003 0.00030 0.00006 0.00034 2.09747 A16 2.10261 -0.00001 0.00007 -0.00006 -0.00001 2.10260 A17 2.09480 -0.00003 -0.00038 0.00002 -0.00036 2.09444 A18 2.08577 0.00003 0.00032 0.00005 0.00037 2.08615 A19 1.94760 0.00002 -0.00049 0.00020 -0.00040 1.94720 A20 1.94719 0.00004 -0.00017 0.00024 -0.00004 1.94715 A21 1.83787 -0.00009 -0.00041 -0.00049 -0.00054 1.83733 A22 1.81431 0.00006 0.00159 0.00058 0.00221 1.81653 A23 1.95949 0.00002 0.00040 -0.00021 0.00009 1.95958 A24 1.96080 -0.00004 -0.00094 -0.00030 -0.00135 1.95945 A25 1.94760 0.00002 -0.00049 0.00020 -0.00040 1.94720 A26 1.94719 0.00004 -0.00017 0.00024 -0.00004 1.94715 A27 1.83787 -0.00009 -0.00041 -0.00049 -0.00054 1.83733 A28 1.81431 0.00006 0.00159 0.00058 0.00221 1.81653 A29 1.95949 0.00002 0.00040 -0.00021 0.00009 1.95958 A30 1.96080 -0.00004 -0.00094 -0.00030 -0.00135 1.95945 A31 1.72126 0.00003 -0.00070 0.00044 0.00020 1.72146 A32 1.90898 -0.00004 0.00001 -0.00004 -0.00013 1.90885 A33 1.90964 -0.00005 -0.00091 -0.00005 -0.00109 1.90855 A34 1.90898 -0.00004 0.00001 -0.00004 -0.00013 1.90885 A35 1.90964 -0.00005 -0.00091 -0.00005 -0.00109 1.90855 A36 2.07271 0.00014 0.00198 -0.00014 0.00191 2.07462 D1 -0.00002 0.00000 -0.00022 0.00025 0.00003 0.00001 D2 -3.14117 -0.00001 0.00014 -0.00094 -0.00080 3.14121 D3 3.14118 0.00002 -0.00078 0.00159 0.00082 -3.14119 D4 0.00003 0.00000 -0.00042 0.00041 -0.00001 0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14120 0.00001 -0.00056 0.00135 0.00080 -3.14119 D7 -3.14120 -0.00001 0.00056 -0.00135 -0.00080 3.14119 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00002 0.00000 0.00022 -0.00025 -0.00003 -0.00001 D10 -3.14132 0.00000 0.00028 -0.00068 -0.00041 3.14146 D11 3.14117 0.00001 -0.00014 0.00094 0.00081 -3.14121 D12 -0.00017 0.00001 -0.00008 0.00051 0.00043 0.00026 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14136 0.00000 0.00005 -0.00040 -0.00035 3.14148 D15 3.14136 0.00000 -0.00005 0.00040 0.00035 -3.14148 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.00732 -0.00004 -0.00311 -0.00015 -0.00322 -1.01054 D18 1.01377 0.00007 -0.00155 0.00085 -0.00074 1.01303 D19 -3.13768 -0.00001 -0.00306 0.00030 -0.00276 -3.14044 D20 2.13452 -0.00003 -0.00306 -0.00057 -0.00359 2.13093 D21 -2.12758 0.00008 -0.00150 0.00043 -0.00111 -2.12868 D22 0.00415 -0.00001 -0.00300 -0.00011 -0.00312 0.00103 D23 -0.00002 0.00000 -0.00022 0.00025 0.00003 0.00001 D24 -3.14117 -0.00001 0.00014 -0.00094 -0.00081 3.14121 D25 3.14132 0.00000 -0.00028 0.00068 0.00041 -3.14146 D26 0.00017 -0.00001 0.00008 -0.00051 -0.00043 -0.00026 D27 -2.13452 0.00003 0.00306 0.00057 0.00359 -2.13093 D28 2.12758 -0.00008 0.00150 -0.00043 0.00111 2.12868 D29 -0.00415 0.00001 0.00300 0.00011 0.00312 -0.00103 D30 1.00732 0.00004 0.00311 0.00015 0.00322 1.01054 D31 -1.01377 -0.00007 0.00155 -0.00085 0.00074 -1.01303 D32 3.13768 0.00001 0.00306 -0.00030 0.00276 3.14044 D33 0.00002 0.00000 0.00022 -0.00025 -0.00003 -0.00001 D34 -3.14118 -0.00002 0.00078 -0.00159 -0.00082 3.14119 D35 3.14117 0.00001 -0.00014 0.00094 0.00080 -3.14121 D36 -0.00003 0.00000 0.00042 -0.00041 0.00001 -0.00001 D37 0.00576 -0.00001 -0.00417 -0.00015 -0.00433 0.00143 D38 -1.98643 0.00003 -0.00391 -0.00029 -0.00423 -1.99066 D39 1.99889 -0.00007 -0.00581 -0.00003 -0.00579 1.99309 D40 2.12841 -0.00003 -0.00480 -0.00035 -0.00512 2.12329 D41 0.13623 0.00001 -0.00453 -0.00048 -0.00502 0.13120 D42 -2.16164 -0.00010 -0.00643 -0.00022 -0.00658 -2.16823 D43 -2.11716 0.00002 -0.00315 0.00004 -0.00315 -2.12031 D44 2.17384 0.00007 -0.00289 -0.00009 -0.00306 2.17078 D45 -0.12403 -0.00004 -0.00479 0.00017 -0.00462 -0.12864 D46 -0.00576 0.00001 0.00417 0.00015 0.00433 -0.00143 D47 1.98643 -0.00003 0.00391 0.00029 0.00423 1.99066 D48 -1.99889 0.00007 0.00581 0.00003 0.00579 -1.99309 D49 -2.12841 0.00003 0.00480 0.00035 0.00512 -2.12329 D50 -0.13623 -0.00001 0.00453 0.00048 0.00502 -0.13120 D51 2.16164 0.00010 0.00643 0.00022 0.00658 2.16823 D52 2.11716 -0.00002 0.00315 -0.00004 0.00315 2.12031 D53 -2.17384 -0.00007 0.00289 0.00009 0.00306 -2.17078 D54 0.12403 0.00004 0.00479 -0.00017 0.00462 0.12864 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.011766 0.001800 NO RMS Displacement 0.002547 0.001200 NO Predicted change in Energy=-1.308123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071003 2.594032 -0.697811 2 6 0 -0.049259 1.385407 -1.409009 3 6 0 -0.027600 0.180785 -0.709728 4 6 0 -0.027600 0.180785 0.709728 5 6 0 -0.049259 1.385407 1.409009 6 6 0 -0.071003 2.594032 0.697811 7 1 0 -0.088348 3.537330 -1.242576 8 1 0 -0.049720 1.390984 -2.497395 9 1 0 -0.049720 1.390984 2.497395 10 1 0 -0.088348 3.537330 1.242576 11 6 0 -0.003553 -1.165324 1.349372 12 1 0 -0.875560 -1.314087 2.019839 13 1 0 0.874459 -1.283625 2.018043 14 6 0 -0.003553 -1.165324 -1.349372 15 1 0 -0.875560 -1.314087 -2.019839 16 1 0 0.874459 -1.283625 -2.018043 17 16 0 0.015395 -2.325152 0.000000 18 8 0 -1.217682 -3.081285 0.000000 19 8 0 1.272905 -3.039989 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402516 0.000000 3 C 2.413667 1.393046 0.000000 4 C 2.794068 2.437340 1.419456 0.000000 5 C 2.428979 2.818018 2.437340 1.393046 0.000000 6 C 1.395622 2.428979 2.794068 2.413667 1.402516 7 H 1.089440 2.158704 3.399120 3.883501 3.415143 8 H 2.164782 1.088401 2.158895 3.427931 3.906408 9 H 3.414253 3.906408 3.427931 2.158895 1.088401 10 H 2.157594 3.415143 3.883501 3.399120 2.158704 11 C 4.281153 3.757258 2.460179 1.490548 2.551837 12 H 4.827663 4.441513 3.225556 2.161034 2.888451 13 H 4.827627 4.440908 3.224738 2.160993 2.889274 14 C 3.815998 2.551837 1.490548 2.460179 3.757258 15 H 4.203387 2.888451 2.161034 3.225556 4.441513 16 H 4.203942 2.889274 2.160993 3.224738 4.440908 17 S 4.969183 3.969601 2.604858 2.604858 3.969601 18 O 5.831899 4.827200 3.544166 3.544166 4.827200 19 O 5.833972 4.828825 3.545195 3.545195 4.828825 6 7 8 9 10 6 C 0.000000 7 H 2.157594 0.000000 8 H 3.414253 2.486537 0.000000 9 H 2.164782 4.312270 4.994790 0.000000 10 H 1.089440 2.485151 4.312270 2.486537 0.000000 11 C 3.815998 5.370321 4.618925 2.802642 4.704631 12 H 4.203387 5.899093 5.329618 2.868359 4.975951 13 H 4.203942 5.899173 5.328867 2.870090 4.976942 14 C 4.281153 4.704631 2.802642 4.618925 5.370321 15 H 4.827663 4.975951 2.868359 5.329618 5.899093 16 H 4.827627 4.976942 2.870090 5.328867 5.899173 17 S 4.969183 5.993618 4.477823 4.477823 5.993618 18 O 5.831899 6.828284 5.253790 5.253790 6.828284 19 O 5.833972 6.830676 5.255459 5.255459 6.830676 11 12 13 14 15 11 C 0.000000 12 H 1.109978 0.000000 13 H 1.109964 1.750284 0.000000 14 C 2.698745 3.483406 3.482009 0.000000 15 H 3.483406 4.039679 4.400907 1.109978 0.000000 16 H 3.482009 4.400907 4.036086 1.109964 1.750284 17 S 1.779429 2.428128 2.428017 1.779429 2.428128 18 O 2.639285 2.705511 3.417767 2.639285 2.705511 19 O 2.639037 3.416781 2.704824 2.639037 3.416781 16 17 18 19 16 H 0.000000 17 S 2.428017 0.000000 18 O 3.417767 1.446449 0.000000 19 O 2.704824 1.446487 2.490929 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 0.000972 -3.112389 0.697811 2 6 0 0.000972 -1.903568 1.409009 3 6 0 0.000960 -0.698751 0.709728 4 6 0 0.000960 -0.698751 -0.709728 5 6 0 0.000972 -1.903568 -1.409009 6 6 0 0.000972 -3.112389 -0.697811 7 1 0 0.000597 -4.055847 1.242576 8 1 0 0.000612 -1.909153 2.497395 9 1 0 0.000612 -1.909153 -2.497395 10 1 0 0.000597 -4.055847 -1.242576 11 6 0 0.000790 0.647572 -1.349372 12 1 0 -0.873751 0.780626 -2.019839 13 1 0 0.876532 0.781647 -2.018043 14 6 0 0.000790 0.647572 1.349372 15 1 0 -0.873751 0.780626 2.019839 16 1 0 0.876532 0.781647 2.018043 17 16 0 -0.001128 1.807554 0.000000 18 8 0 -1.247605 2.541385 0.000000 19 8 0 1.243321 2.544894 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275553 0.6758035 0.5999646 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 340.9511882367 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000860 Ang= 0.10 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=2.14D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101645038904 A.U. after 13 cycles NFock= 12 Conv=0.21D-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 -0.000015633 -0.000033766 -0.000077936 2 6 -0.000020540 0.000087153 0.000018575 3 6 0.000011194 -0.000055766 0.000166713 4 6 0.000011194 -0.000055766 -0.000166713 5 6 -0.000020540 0.000087153 -0.000018575 6 6 -0.000015633 -0.000033766 0.000077936 7 1 0.000014488 -0.000006293 0.000009975 8 1 0.000014278 -0.000008836 -0.000011982 9 1 0.000014278 -0.000008836 0.000011982 10 1 0.000014488 -0.000006293 -0.000009975 11 6 -0.000031143 0.000028539 0.000079428 12 1 0.000008708 -0.000009974 -0.000020158 13 1 0.000001087 -0.000009904 -0.000010149 14 6 -0.000031143 0.000028539 -0.000079428 15 1 0.000008708 -0.000009974 0.000020158 16 1 0.000001087 -0.000009904 0.000010149 17 16 0.000052138 -0.000000384 0.000000000 18 8 0.000012069 0.000015683 0.000000000 19 8 -0.000029086 0.000002394 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166713 RMS 0.000045299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103646 RMS 0.000017470 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -2.31D-06 DEPred=-1.31D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 4.3346D+00 6.8986D-02 Trust test= 1.77D+00 RLast= 2.30D-02 DXMaxT set to 2.58D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00932 0.01142 0.01430 0.01921 Eigenvalues --- 0.01955 0.01969 0.02076 0.02079 0.02145 Eigenvalues --- 0.03184 0.03468 0.04924 0.05996 0.06223 Eigenvalues --- 0.07954 0.08098 0.08371 0.09256 0.09312 Eigenvalues --- 0.10564 0.13557 0.15652 0.16000 0.16000 Eigenvalues --- 0.16011 0.22000 0.22456 0.23159 0.24029 Eigenvalues --- 0.24646 0.26953 0.27119 0.28737 0.32148 Eigenvalues --- 0.35288 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37261 0.37339 0.39418 0.39746 Eigenvalues --- 0.41157 0.43041 0.44274 0.45680 0.52246 Eigenvalues --- 0.58603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.72042139D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97442 0.08284 -0.07439 0.01128 0.00586 Iteration 1 RMS(Cart)= 0.00074942 RMS(Int)= 0.00001477 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001477 ClnCor: largest displacement from symmetrization is 4.31D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65037 -0.00005 0.00000 -0.00013 -0.00013 2.65024 R2 2.63734 0.00004 0.00000 0.00011 0.00010 2.63744 R3 2.05874 -0.00001 0.00002 -0.00004 -0.00001 2.05873 R4 2.63248 0.00005 0.00001 0.00010 0.00011 2.63259 R5 2.05678 0.00001 -0.00001 0.00003 0.00003 2.05681 R6 2.68238 -0.00010 0.00003 -0.00026 -0.00023 2.68215 R7 2.81673 0.00000 0.00004 -0.00003 0.00001 2.81673 R8 2.63248 0.00005 0.00001 0.00010 0.00011 2.63259 R9 2.81673 0.00000 0.00004 -0.00003 0.00001 2.81673 R10 2.65037 -0.00005 0.00000 -0.00013 -0.00013 2.65024 R11 2.05678 0.00001 -0.00001 0.00003 0.00003 2.05681 R12 2.05874 -0.00001 0.00002 -0.00004 -0.00001 2.05873 R13 2.09756 -0.00002 -0.00004 -0.00007 -0.00011 2.09745 R14 2.09753 0.00000 -0.00003 -0.00001 -0.00003 2.09750 R15 3.36263 0.00000 0.00010 0.00002 0.00013 3.36276 R16 2.09756 -0.00002 -0.00004 -0.00007 -0.00011 2.09745 R17 2.09753 0.00000 -0.00003 -0.00001 -0.00003 2.09750 R18 3.36263 0.00000 0.00010 0.00002 0.00013 3.36276 R19 2.73339 -0.00002 0.00006 -0.00009 -0.00004 2.73336 R20 2.73346 -0.00003 0.00004 -0.00009 -0.00004 2.73342 A1 2.10260 -0.00001 0.00001 -0.00003 -0.00003 2.10257 A2 2.08615 0.00001 0.00003 0.00004 0.00007 2.08622 A3 2.09444 0.00000 -0.00003 -0.00001 -0.00005 2.09440 A4 2.08390 0.00001 0.00000 0.00003 0.00003 2.08394 A5 2.09747 0.00001 0.00002 0.00005 0.00006 2.09753 A6 2.10181 -0.00001 -0.00002 -0.00008 -0.00010 2.10172 A7 2.09668 0.00000 0.00000 0.00000 -0.00001 2.09668 A8 2.17217 -0.00003 0.00003 -0.00012 -0.00012 2.17205 A9 2.01433 0.00003 -0.00002 0.00011 0.00013 2.01446 A10 2.09668 0.00000 0.00000 0.00000 -0.00001 2.09668 A11 2.01433 0.00003 -0.00002 0.00011 0.00013 2.01446 A12 2.17217 -0.00003 0.00003 -0.00012 -0.00012 2.17205 A13 2.08390 0.00001 0.00000 0.00003 0.00003 2.08394 A14 2.10181 -0.00001 -0.00002 -0.00008 -0.00010 2.10172 A15 2.09747 0.00001 0.00002 0.00005 0.00006 2.09753 A16 2.10260 -0.00001 0.00001 -0.00003 -0.00003 2.10257 A17 2.09444 0.00000 -0.00003 -0.00001 -0.00005 2.09440 A18 2.08615 0.00001 0.00003 0.00004 0.00007 2.08622 A19 1.94720 0.00002 -0.00006 0.00012 0.00005 1.94725 A20 1.94715 0.00002 0.00004 0.00009 0.00011 1.94726 A21 1.83733 -0.00003 -0.00007 -0.00017 -0.00018 1.83715 A22 1.81653 0.00000 0.00012 0.00014 0.00027 1.81680 A23 1.95958 0.00000 0.00002 -0.00009 -0.00009 1.95949 A24 1.95945 0.00000 -0.00006 -0.00008 -0.00016 1.95929 A25 1.94720 0.00002 -0.00006 0.00012 0.00005 1.94725 A26 1.94715 0.00002 0.00004 0.00009 0.00011 1.94726 A27 1.83733 -0.00003 -0.00007 -0.00017 -0.00018 1.83715 A28 1.81653 0.00000 0.00012 0.00014 0.00027 1.81680 A29 1.95958 0.00000 0.00002 -0.00009 -0.00009 1.95949 A30 1.95945 0.00000 -0.00006 -0.00008 -0.00016 1.95929 A31 1.72146 0.00001 -0.00009 0.00012 0.00011 1.72156 A32 1.90885 -0.00001 -0.00001 -0.00009 -0.00012 1.90873 A33 1.90855 0.00001 -0.00007 0.00009 0.00000 1.90855 A34 1.90885 -0.00001 -0.00001 -0.00009 -0.00012 1.90873 A35 1.90855 0.00001 -0.00007 0.00009 0.00000 1.90855 A36 2.07462 0.00000 0.00020 -0.00008 0.00013 2.07475 D1 0.00001 0.00000 -0.00002 -0.00004 -0.00006 -0.00005 D2 3.14121 0.00001 0.00008 0.00035 0.00043 -3.14154 D3 -3.14119 -0.00001 -0.00015 -0.00043 -0.00058 3.14142 D4 0.00001 0.00000 -0.00005 -0.00004 -0.00009 -0.00007 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14119 -0.00001 -0.00014 -0.00039 -0.00052 3.14147 D7 3.14119 0.00001 0.00014 0.00039 0.00052 -3.14147 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00002 0.00004 0.00006 0.00005 D10 3.14146 0.00000 0.00007 0.00018 0.00025 -3.14148 D11 -3.14121 -0.00001 -0.00009 -0.00035 -0.00044 3.14154 D12 0.00026 -0.00001 -0.00003 -0.00021 -0.00025 0.00001 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14148 0.00000 0.00005 0.00012 0.00017 -3.14154 D15 -3.14148 0.00000 -0.00005 -0.00012 -0.00017 3.14154 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.01054 -0.00001 -0.00085 -0.00034 -0.00118 -1.01172 D18 1.01303 0.00001 -0.00071 -0.00003 -0.00074 1.01229 D19 -3.14044 -0.00001 -0.00080 -0.00019 -0.00099 -3.14143 D20 2.13093 -0.00001 -0.00080 -0.00021 -0.00100 2.12993 D21 -2.12868 0.00001 -0.00065 0.00010 -0.00056 -2.12925 D22 0.00103 -0.00001 -0.00075 -0.00006 -0.00081 0.00023 D23 0.00001 0.00000 -0.00002 -0.00004 -0.00006 -0.00005 D24 3.14121 0.00001 0.00009 0.00035 0.00044 -3.14154 D25 -3.14146 0.00000 -0.00007 -0.00018 -0.00025 3.14148 D26 -0.00026 0.00001 0.00003 0.00021 0.00025 -0.00001 D27 -2.13093 0.00001 0.00080 0.00021 0.00100 -2.12993 D28 2.12868 -0.00001 0.00065 -0.00010 0.00056 2.12925 D29 -0.00103 0.00001 0.00075 0.00006 0.00081 -0.00023 D30 1.01054 0.00001 0.00085 0.00034 0.00118 1.01172 D31 -1.01303 -0.00001 0.00071 0.00003 0.00074 -1.01229 D32 3.14044 0.00001 0.00080 0.00019 0.00099 3.14143 D33 -0.00001 0.00000 0.00002 0.00004 0.00006 0.00005 D34 3.14119 0.00001 0.00015 0.00043 0.00058 -3.14142 D35 -3.14121 -0.00001 -0.00008 -0.00035 -0.00043 3.14154 D36 -0.00001 0.00000 0.00005 0.00004 0.00009 0.00007 D37 0.00143 -0.00001 -0.00104 -0.00008 -0.00112 0.00031 D38 -1.99066 0.00000 -0.00098 0.00000 -0.00099 -1.99165 D39 1.99309 0.00000 -0.00118 0.00010 -0.00107 1.99202 D40 2.12329 -0.00001 -0.00114 -0.00009 -0.00123 2.12207 D41 0.13120 0.00000 -0.00108 -0.00001 -0.00110 0.13010 D42 -2.16823 0.00001 -0.00128 0.00009 -0.00118 -2.16940 D43 -2.12031 -0.00001 -0.00101 -0.00003 -0.00104 -2.12135 D44 2.17078 0.00000 -0.00095 0.00005 -0.00092 2.16987 D45 -0.12864 0.00001 -0.00115 0.00015 -0.00100 -0.12964 D46 -0.00143 0.00001 0.00104 0.00008 0.00112 -0.00031 D47 1.99066 0.00000 0.00098 0.00000 0.00099 1.99165 D48 -1.99309 0.00000 0.00118 -0.00010 0.00107 -1.99202 D49 -2.12329 0.00001 0.00114 0.00009 0.00123 -2.12207 D50 -0.13120 0.00000 0.00108 0.00001 0.00110 -0.13010 D51 2.16823 -0.00001 0.00128 -0.00009 0.00118 2.16940 D52 2.12031 0.00001 0.00101 0.00003 0.00104 2.12135 D53 -2.17078 0.00000 0.00095 -0.00005 0.00092 -2.16987 D54 0.12864 -0.00001 0.00115 -0.00015 0.00100 0.12964 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002787 0.001800 NO RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-1.150512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070807 2.594008 -0.697838 2 6 0 -0.049434 1.385417 -1.408968 3 6 0 -0.028072 0.180733 -0.709666 4 6 0 -0.028072 0.180733 0.709666 5 6 0 -0.049434 1.385417 1.408968 6 6 0 -0.070807 2.594008 0.697838 7 1 0 -0.087370 3.537339 -1.242556 8 1 0 -0.049483 1.390906 -2.497370 9 1 0 -0.049483 1.390906 2.497370 10 1 0 -0.087370 3.537339 1.242556 11 6 0 -0.004128 -1.165299 1.349487 12 1 0 -0.876628 -1.314338 2.019158 13 1 0 0.873513 -1.283482 2.018637 14 6 0 -0.004128 -1.165299 -1.349487 15 1 0 -0.876628 -1.314338 -2.019158 16 1 0 0.873513 -1.283482 -2.018637 17 16 0 0.016116 -2.325077 0.000000 18 8 0 -1.216226 -3.082370 0.000000 19 8 0 1.274380 -3.038541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402447 0.000000 3 C 2.413683 1.393106 0.000000 4 C 2.794064 2.437280 1.419332 0.000000 5 C 2.428947 2.817937 2.437280 1.393106 0.000000 6 C 1.395675 2.428947 2.794064 2.413683 1.402447 7 H 1.089434 2.158681 3.399161 3.883490 3.415083 8 H 2.164770 1.088416 2.158903 3.427836 3.906342 9 H 3.414274 3.906342 3.427836 2.158903 1.088416 10 H 2.157609 3.415083 3.883490 3.399161 2.158681 11 C 4.281165 3.757297 2.460180 1.490552 2.551811 12 H 4.827690 4.441281 3.225177 2.161031 2.888816 13 H 4.827619 4.441096 3.224968 2.161061 2.889040 14 C 3.815951 2.551811 1.490552 2.460180 3.757297 15 H 4.203619 2.888816 2.161031 3.225177 4.441281 16 H 4.203711 2.889040 2.161061 3.224968 4.441096 17 S 4.969098 3.969541 2.604739 2.604739 3.969541 18 O 5.832686 4.827806 3.544457 3.544457 4.827806 19 O 5.832848 4.827948 3.544535 3.544535 4.827948 6 7 8 9 10 6 C 0.000000 7 H 2.157609 0.000000 8 H 3.414274 2.486598 0.000000 9 H 2.164770 4.312269 4.994741 0.000000 10 H 1.089434 2.485112 4.312269 2.486598 0.000000 11 C 3.815951 5.370328 4.618934 2.802476 4.704590 12 H 4.203619 5.899194 5.329310 2.869007 4.976426 13 H 4.203711 5.899067 5.329033 2.869400 4.976537 14 C 4.281165 4.704590 2.802476 4.618934 5.370328 15 H 4.827690 4.976426 2.869007 5.329310 5.899194 16 H 4.827619 4.976537 2.869400 5.329033 5.899067 17 S 4.969098 5.993545 4.477688 4.477688 5.993545 18 O 5.832686 6.829261 5.254364 5.254364 6.829261 19 O 5.832848 6.829386 5.254471 5.254471 6.829386 11 12 13 14 15 11 C 0.000000 12 H 1.109923 0.000000 13 H 1.109947 1.750413 0.000000 14 C 2.698974 3.482993 3.482597 0.000000 15 H 3.482993 4.038316 4.400879 1.109923 0.000000 16 H 3.482597 4.400879 4.037274 1.109947 1.750413 17 S 1.779498 2.428083 2.427951 1.779498 2.428083 18 O 2.639216 2.705229 3.417294 2.639216 2.705229 19 O 2.639078 3.417120 2.704777 2.639078 3.417120 16 17 18 19 16 H 0.000000 17 S 2.427951 0.000000 18 O 3.417294 1.446430 0.000000 19 O 2.704777 1.446464 2.490992 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 0.000301 -3.112329 0.697838 2 6 0 0.000174 -1.903548 1.408968 3 6 0 0.000106 -0.698675 0.709666 4 6 0 0.000106 -0.698675 -0.709666 5 6 0 0.000174 -1.903548 -1.408968 6 6 0 0.000301 -3.112329 -0.697838 7 1 0 0.000519 -4.055805 1.242556 8 1 0 0.000223 -1.909037 2.497370 9 1 0 0.000223 -1.909037 -2.497370 10 1 0 0.000519 -4.055805 -1.242556 11 6 0 0.000106 0.647569 -1.349487 12 1 0 -0.874907 0.781067 -2.019158 13 1 0 0.875506 0.781344 -2.018637 14 6 0 0.000106 0.647569 1.349487 15 1 0 -0.874907 0.781067 2.019158 16 1 0 0.875506 0.781344 2.018637 17 16 0 -0.000281 1.807525 0.000000 18 8 0 -1.245898 2.542779 0.000000 19 8 0 1.245094 2.543255 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274882 0.6758353 0.5999900 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 340.9536305691 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000215 Ang= 0.02 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=9.29D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101645160804 A.U. after 11 cycles NFock= 10 Conv=0.29D-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 0.000005511 -0.000018978 -0.000057957 2 6 0.000003172 0.000061442 -0.000000253 3 6 0.000002837 -0.000034963 0.000083196 4 6 0.000002837 -0.000034963 -0.000083196 5 6 0.000003172 0.000061442 0.000000253 6 6 0.000005511 -0.000018978 0.000057957 7 1 -0.000005059 -0.000004360 0.000006893 8 1 -0.000002241 -0.000006235 -0.000006346 9 1 -0.000002241 -0.000006235 0.000006346 10 1 -0.000005059 -0.000004360 -0.000006893 11 6 -0.000002014 0.000008404 0.000006277 12 1 -0.000001025 -0.000008039 0.000002439 13 1 -0.000005215 0.000000386 0.000003359 14 6 -0.000002014 0.000008404 -0.000006277 15 1 -0.000001025 -0.000008039 -0.000002439 16 1 -0.000005215 0.000000386 -0.000003359 17 16 0.000026929 0.000019586 0.000000000 18 8 0.000003838 -0.000006311 0.000000000 19 8 -0.000022701 -0.000008587 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083196 RMS 0.000024397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050915 RMS 0.000009756 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -1.22D-07 DEPred=-1.15D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.79D-03 DXMaxT set to 2.58D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00932 0.01147 0.01430 0.01921 Eigenvalues --- 0.01955 0.02001 0.02076 0.02080 0.02580 Eigenvalues --- 0.03185 0.03585 0.04879 0.05997 0.06004 Eigenvalues --- 0.07953 0.08076 0.08369 0.09170 0.09313 Eigenvalues --- 0.10609 0.13557 0.15182 0.16000 0.16000 Eigenvalues --- 0.16002 0.22000 0.22022 0.22569 0.24029 Eigenvalues --- 0.24646 0.26492 0.27119 0.28737 0.31718 Eigenvalues --- 0.34642 0.37013 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37254 0.37337 0.38494 0.39730 Eigenvalues --- 0.41107 0.41156 0.43889 0.45680 0.51870 Eigenvalues --- 0.59131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.95850000D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17327 -0.13400 -0.06932 0.03640 -0.00635 Iteration 1 RMS(Cart)= 0.00021815 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000166 ClnCor: largest displacement from symmetrization is 4.98D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65024 -0.00003 -0.00003 -0.00007 -0.00009 2.65015 R2 2.63744 0.00004 0.00002 0.00010 0.00012 2.63756 R3 2.05873 -0.00001 0.00000 -0.00002 -0.00002 2.05871 R4 2.63259 0.00004 0.00001 0.00011 0.00011 2.63270 R5 2.05681 0.00001 0.00001 0.00001 0.00002 2.05683 R6 2.68215 -0.00005 -0.00005 -0.00013 -0.00017 2.68198 R7 2.81673 0.00000 -0.00003 0.00004 0.00001 2.81674 R8 2.63259 0.00004 0.00001 0.00011 0.00011 2.63270 R9 2.81673 0.00000 -0.00003 0.00004 0.00001 2.81674 R10 2.65024 -0.00003 -0.00003 -0.00007 -0.00009 2.65015 R11 2.05681 0.00001 0.00001 0.00001 0.00002 2.05683 R12 2.05873 -0.00001 0.00000 -0.00002 -0.00002 2.05871 R13 2.09745 0.00000 -0.00001 0.00000 -0.00001 2.09744 R14 2.09750 0.00000 -0.00001 -0.00001 -0.00002 2.09748 R15 3.36276 0.00000 0.00002 0.00002 0.00004 3.36280 R16 2.09745 0.00000 -0.00001 0.00000 -0.00001 2.09744 R17 2.09750 0.00000 -0.00001 -0.00001 -0.00002 2.09748 R18 3.36276 0.00000 0.00002 0.00002 0.00004 3.36280 R19 2.73336 0.00000 -0.00003 0.00005 0.00002 2.73338 R20 2.73342 -0.00002 -0.00004 0.00001 -0.00003 2.73340 A1 2.10257 0.00000 -0.00001 0.00000 -0.00001 2.10256 A2 2.08622 0.00001 0.00000 0.00004 0.00005 2.08626 A3 2.09440 0.00000 0.00001 -0.00004 -0.00004 2.09436 A4 2.08394 0.00000 0.00001 -0.00001 0.00001 2.08394 A5 2.09753 0.00001 0.00000 0.00005 0.00006 2.09759 A6 2.10172 -0.00001 -0.00002 -0.00005 -0.00006 2.10165 A7 2.09668 0.00000 0.00000 0.00001 0.00001 2.09668 A8 2.17205 -0.00001 -0.00003 -0.00003 -0.00006 2.17199 A9 2.01446 0.00001 0.00004 0.00003 0.00006 2.01452 A10 2.09668 0.00000 0.00000 0.00001 0.00001 2.09668 A11 2.01446 0.00001 0.00004 0.00003 0.00006 2.01452 A12 2.17205 -0.00001 -0.00003 -0.00003 -0.00006 2.17199 A13 2.08394 0.00000 0.00001 -0.00001 0.00001 2.08394 A14 2.10172 -0.00001 -0.00002 -0.00005 -0.00006 2.10165 A15 2.09753 0.00001 0.00000 0.00005 0.00006 2.09759 A16 2.10257 0.00000 -0.00001 0.00000 -0.00001 2.10256 A17 2.09440 0.00000 0.00001 -0.00004 -0.00004 2.09436 A18 2.08622 0.00001 0.00000 0.00004 0.00005 2.08626 A19 1.94725 0.00001 0.00001 0.00004 0.00006 1.94730 A20 1.94726 0.00000 0.00006 -0.00001 0.00005 1.94732 A21 1.83715 -0.00001 -0.00004 -0.00003 -0.00008 1.83707 A22 1.81680 0.00000 0.00002 0.00001 0.00002 1.81682 A23 1.95949 0.00000 -0.00004 -0.00004 -0.00008 1.95941 A24 1.95929 0.00000 0.00000 0.00002 0.00002 1.95931 A25 1.94725 0.00001 0.00001 0.00004 0.00006 1.94730 A26 1.94726 0.00000 0.00006 -0.00001 0.00005 1.94732 A27 1.83715 -0.00001 -0.00004 -0.00003 -0.00008 1.83707 A28 1.81680 0.00000 0.00002 0.00001 0.00002 1.81682 A29 1.95949 0.00000 -0.00004 -0.00004 -0.00008 1.95941 A30 1.95929 0.00000 0.00000 0.00002 0.00002 1.95931 A31 1.72156 0.00000 0.00004 0.00001 0.00004 1.72160 A32 1.90873 0.00000 -0.00006 0.00000 -0.00006 1.90867 A33 1.90855 0.00001 0.00002 0.00006 0.00008 1.90863 A34 1.90873 0.00000 -0.00006 0.00000 -0.00006 1.90867 A35 1.90855 0.00001 0.00002 0.00006 0.00008 1.90863 A36 2.07475 -0.00001 0.00004 -0.00010 -0.00006 2.07469 D1 -0.00005 0.00000 0.00001 0.00003 0.00004 -0.00001 D2 -3.14154 0.00000 0.00002 -0.00007 -0.00005 3.14159 D3 3.14142 0.00000 0.00000 0.00015 0.00015 3.14157 D4 -0.00007 0.00000 0.00001 0.00004 0.00006 -0.00002 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14147 0.00000 0.00000 0.00011 0.00011 3.14157 D7 -3.14147 0.00000 0.00000 -0.00011 -0.00011 -3.14157 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00005 0.00000 -0.00001 -0.00003 -0.00004 0.00001 D10 -3.14148 0.00000 -0.00001 -0.00010 -0.00011 3.14159 D11 3.14154 0.00000 -0.00002 0.00007 0.00005 -3.14159 D12 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14154 0.00000 -0.00001 -0.00006 -0.00006 3.14158 D15 3.14154 0.00000 0.00001 0.00006 0.00006 -3.14158 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.01172 0.00000 -0.00036 0.00001 -0.00035 -1.01207 D18 1.01229 0.00000 -0.00029 0.00004 -0.00025 1.01204 D19 -3.14143 0.00000 -0.00028 0.00005 -0.00024 3.14152 D20 2.12993 -0.00001 -0.00036 -0.00005 -0.00042 2.12951 D21 -2.12925 0.00000 -0.00030 -0.00002 -0.00032 -2.12956 D22 0.00023 0.00000 -0.00029 -0.00001 -0.00030 -0.00008 D23 -0.00005 0.00000 0.00001 0.00003 0.00004 -0.00001 D24 -3.14154 0.00000 0.00002 -0.00007 -0.00005 3.14159 D25 3.14148 0.00000 0.00001 0.00010 0.00011 -3.14159 D26 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 D27 -2.12993 0.00001 0.00036 0.00005 0.00042 -2.12951 D28 2.12925 0.00000 0.00030 0.00002 0.00032 2.12956 D29 -0.00023 0.00000 0.00029 0.00001 0.00030 0.00008 D30 1.01172 0.00000 0.00036 -0.00001 0.00035 1.01207 D31 -1.01229 0.00000 0.00029 -0.00004 0.00025 -1.01204 D32 3.14143 0.00000 0.00028 -0.00005 0.00024 -3.14152 D33 0.00005 0.00000 -0.00001 -0.00003 -0.00004 0.00001 D34 -3.14142 0.00000 0.00000 -0.00015 -0.00015 -3.14157 D35 3.14154 0.00000 -0.00002 0.00007 0.00005 -3.14159 D36 0.00007 0.00000 -0.00001 -0.00004 -0.00006 0.00002 D37 0.00031 0.00000 -0.00040 -0.00002 -0.00042 -0.00011 D38 -1.99165 0.00000 -0.00034 -0.00002 -0.00036 -1.99201 D39 1.99202 0.00001 -0.00036 0.00007 -0.00029 1.99173 D40 2.12207 0.00000 -0.00044 0.00000 -0.00044 2.12162 D41 0.13010 0.00000 -0.00037 -0.00001 -0.00038 0.12972 D42 -2.16940 0.00001 -0.00040 0.00008 -0.00032 -2.16972 D43 -2.12135 0.00000 -0.00045 0.00000 -0.00045 -2.12180 D44 2.16987 0.00000 -0.00038 -0.00001 -0.00039 2.16948 D45 -0.12964 0.00001 -0.00040 0.00008 -0.00032 -0.12996 D46 -0.00031 0.00000 0.00040 0.00002 0.00042 0.00011 D47 1.99165 0.00000 0.00034 0.00002 0.00036 1.99201 D48 -1.99202 -0.00001 0.00036 -0.00007 0.00029 -1.99173 D49 -2.12207 0.00000 0.00044 0.00000 0.00044 -2.12162 D50 -0.13010 0.00000 0.00037 0.00001 0.00038 -0.12972 D51 2.16940 -0.00001 0.00040 -0.00008 0.00032 2.16972 D52 2.12135 0.00000 0.00045 0.00000 0.00045 2.12180 D53 -2.16987 0.00000 0.00038 0.00001 0.00039 -2.16948 D54 0.12964 -0.00001 0.00040 -0.00008 0.00032 0.12996 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000772 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-2.417490D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4193 -DE/DX = -0.0001 ! ! R7 R(3,14) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -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) 1.1099 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1099 -DE/DX = 0.0 ! ! R15 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1099 -DE/DX = 0.0 ! ! R18 R(14,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4685 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5314 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0001 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4009 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1795 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4196 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1307 -DE/DX = 0.0 ! ! A8 A(2,3,14) 124.4493 -DE/DX = 0.0 ! ! A9 A(4,3,14) 115.42 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1307 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.42 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4493 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4009 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4196 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1795 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4685 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0001 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5314 -DE/DX = 0.0 ! ! A19 A(4,11,12) 111.5689 -DE/DX = 0.0 ! ! A20 A(4,11,13) 111.5699 -DE/DX = 0.0 ! ! A21 A(4,11,17) 105.2608 -DE/DX = 0.0 ! ! A22 A(12,11,13) 104.0949 -DE/DX = 0.0 ! ! A23 A(12,11,17) 112.2704 -DE/DX = 0.0 ! ! A24 A(13,11,17) 112.259 -DE/DX = 0.0 ! ! A25 A(3,14,15) 111.5689 -DE/DX = 0.0 ! ! A26 A(3,14,16) 111.5699 -DE/DX = 0.0 ! ! A27 A(3,14,17) 105.2608 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.0949 -DE/DX = 0.0 ! ! A29 A(15,14,17) 112.2704 -DE/DX = 0.0 ! ! A30 A(16,14,17) 112.259 -DE/DX = 0.0 ! ! A31 A(11,17,14) 98.6384 -DE/DX = 0.0 ! ! A32 A(11,17,18) 109.362 -DE/DX = 0.0 ! ! A33 A(11,17,19) 109.3518 -DE/DX = 0.0 ! ! A34 A(14,17,18) 109.362 -DE/DX = 0.0 ! ! A35 A(14,17,19) 109.3518 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0027 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.003 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.99 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0043 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9927 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9927 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0027 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0063 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.003 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 0.0006 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0032 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -180.0032 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -57.9674 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 57.9998 -DE/DX = 0.0 ! ! D19 D(2,3,14,17) 180.0095 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) 122.036 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) -121.9968 -DE/DX = 0.0 ! ! D22 D(4,3,14,17) 0.0129 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0027 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 180.003 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0063 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -0.0006 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -122.036 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 121.9968 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -0.0129 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 57.9674 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -57.9998 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -180.0095 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0027 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.99 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -180.003 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0043 -DE/DX = 0.0 ! ! D37 D(4,11,17,14) 0.0179 -DE/DX = 0.0 ! ! D38 D(4,11,17,18) -114.1134 -DE/DX = 0.0 ! ! D39 D(4,11,17,19) 114.1346 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) 121.5856 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) 7.4543 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) -124.2977 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) -121.5445 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) 124.3242 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) -7.4278 -DE/DX = 0.0 ! ! D46 D(3,14,17,11) -0.0179 -DE/DX = 0.0 ! ! D47 D(3,14,17,18) 114.1134 -DE/DX = 0.0 ! ! D48 D(3,14,17,19) -114.1346 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) -121.5856 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) -7.4543 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) 124.2977 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) 121.5445 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) -124.3242 -DE/DX = 0.0 ! ! D54 D(16,14,17,19) 7.4278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070807 2.594008 -0.697838 2 6 0 -0.049434 1.385417 -1.408968 3 6 0 -0.028072 0.180733 -0.709666 4 6 0 -0.028072 0.180733 0.709666 5 6 0 -0.049434 1.385417 1.408968 6 6 0 -0.070807 2.594008 0.697838 7 1 0 -0.087370 3.537339 -1.242556 8 1 0 -0.049483 1.390906 -2.497370 9 1 0 -0.049483 1.390906 2.497370 10 1 0 -0.087370 3.537339 1.242556 11 6 0 -0.004128 -1.165299 1.349487 12 1 0 -0.876628 -1.314338 2.019158 13 1 0 0.873513 -1.283482 2.018637 14 6 0 -0.004128 -1.165299 -1.349487 15 1 0 -0.876628 -1.314338 -2.019158 16 1 0 0.873513 -1.283482 -2.018637 17 16 0 0.016116 -2.325077 0.000000 18 8 0 -1.216226 -3.082370 0.000000 19 8 0 1.274380 -3.038541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402447 0.000000 3 C 2.413683 1.393106 0.000000 4 C 2.794064 2.437280 1.419332 0.000000 5 C 2.428947 2.817937 2.437280 1.393106 0.000000 6 C 1.395675 2.428947 2.794064 2.413683 1.402447 7 H 1.089434 2.158681 3.399161 3.883490 3.415083 8 H 2.164770 1.088416 2.158903 3.427836 3.906342 9 H 3.414274 3.906342 3.427836 2.158903 1.088416 10 H 2.157609 3.415083 3.883490 3.399161 2.158681 11 C 4.281165 3.757297 2.460180 1.490552 2.551811 12 H 4.827690 4.441281 3.225177 2.161031 2.888816 13 H 4.827619 4.441096 3.224968 2.161061 2.889040 14 C 3.815951 2.551811 1.490552 2.460180 3.757297 15 H 4.203619 2.888816 2.161031 3.225177 4.441281 16 H 4.203711 2.889040 2.161061 3.224968 4.441096 17 S 4.969098 3.969541 2.604739 2.604739 3.969541 18 O 5.832686 4.827806 3.544457 3.544457 4.827806 19 O 5.832848 4.827948 3.544535 3.544535 4.827948 6 7 8 9 10 6 C 0.000000 7 H 2.157609 0.000000 8 H 3.414274 2.486598 0.000000 9 H 2.164770 4.312269 4.994741 0.000000 10 H 1.089434 2.485112 4.312269 2.486598 0.000000 11 C 3.815951 5.370328 4.618934 2.802476 4.704590 12 H 4.203619 5.899194 5.329310 2.869007 4.976426 13 H 4.203711 5.899067 5.329033 2.869400 4.976537 14 C 4.281165 4.704590 2.802476 4.618934 5.370328 15 H 4.827690 4.976426 2.869007 5.329310 5.899194 16 H 4.827619 4.976537 2.869400 5.329033 5.899067 17 S 4.969098 5.993545 4.477688 4.477688 5.993545 18 O 5.832686 6.829261 5.254364 5.254364 6.829261 19 O 5.832848 6.829386 5.254471 5.254471 6.829386 11 12 13 14 15 11 C 0.000000 12 H 1.109923 0.000000 13 H 1.109947 1.750413 0.000000 14 C 2.698974 3.482993 3.482597 0.000000 15 H 3.482993 4.038316 4.400879 1.109923 0.000000 16 H 3.482597 4.400879 4.037274 1.109947 1.750413 17 S 1.779498 2.428083 2.427951 1.779498 2.428083 18 O 2.639216 2.705229 3.417294 2.639216 2.705229 19 O 2.639078 3.417120 2.704777 2.639078 3.417120 16 17 18 19 16 H 0.000000 17 S 2.427951 0.000000 18 O 3.417294 1.446430 0.000000 19 O 2.704777 1.446464 2.490992 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 0.000301 -3.112329 0.697838 2 6 0 0.000174 -1.903548 1.408968 3 6 0 0.000106 -0.698675 0.709666 4 6 0 0.000106 -0.698675 -0.709666 5 6 0 0.000174 -1.903548 -1.408968 6 6 0 0.000301 -3.112329 -0.697838 7 1 0 0.000519 -4.055805 1.242556 8 1 0 0.000223 -1.909037 2.497370 9 1 0 0.000223 -1.909037 -2.497370 10 1 0 0.000519 -4.055805 -1.242556 11 6 0 0.000106 0.647569 -1.349487 12 1 0 -0.874907 0.781067 -2.019158 13 1 0 0.875506 0.781344 -2.018637 14 6 0 0.000106 0.647569 1.349487 15 1 0 -0.874907 0.781067 2.019158 16 1 0 0.875506 0.781344 2.018637 17 16 0 -0.000281 1.807525 0.000000 18 8 0 -1.245898 2.542779 0.000000 19 8 0 1.245094 2.543255 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274882 0.6758353 0.5999900 ********************************************************************** 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 -1.11934 -1.04471 -1.03175 -0.99817 Alpha occ. eigenvalues -- -0.91462 -0.89282 -0.79309 -0.76059 -0.72277 Alpha occ. eigenvalues -- -0.64534 -0.59843 -0.59574 -0.59534 -0.55560 Alpha occ. eigenvalues -- -0.54857 -0.53901 -0.53412 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47607 -0.45928 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07692 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13358 0.13874 0.14556 Alpha virt. eigenvalues -- 0.15939 0.16284 0.16478 0.16962 0.17227 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20412 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21152 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137212 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169686 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956936 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956936 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169686 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137212 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.848854 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842474 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842474 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797126 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772879 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772865 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797126 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772879 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772865 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555564 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924154 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924221 Mulliken charges: 1 1 C -0.137212 2 C -0.169686 3 C 0.043064 4 C 0.043064 5 C -0.169686 6 C -0.137212 7 H 0.151146 8 H 0.157526 9 H 0.157526 10 H 0.151146 11 C -0.797126 12 H 0.227121 13 H 0.227135 14 C -0.797126 15 H 0.227121 16 H 0.227135 17 S 2.444436 18 O -0.924154 19 O -0.924221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013935 2 C -0.012159 3 C 0.043064 4 C 0.043064 5 C -0.012159 6 C 0.013935 11 C -0.342869 14 C -0.342869 17 S 2.444436 18 O -0.924154 19 O -0.924221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -5.0172 Z= 0.0000 Tot= 5.0172 N-N= 3.409536305691D+02 E-N=-6.097493343125D+02 KE=-3.445631591532D+01 Symmetry A' KE=-2.210926297139D+01 Symmetry A" KE=-1.234705294393D+01 1|1| IMPERIAL COLLEGE-CHWS-108|FOpt|RPM6|ZDO|C8H8O2S1|TP1414|15-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||chelet ropic product PM6||0,1|C,-0.0708073154,2.5940084099,-0.6978375997|C,-0 .0494342843,1.3854168812,-1.4089683109|C,-0.0280722825,0.1807329421,-0 .7096661728|C,-0.0280722825,0.1807329421,0.7096661728|C,-0.0494342843, 1.3854168812,1.4089683109|C,-0.0708073154,2.5940084099,0.6978375997|H, -0.0873697436,3.5373393413,-1.2425560962|H,-0.0494828707,1.390905655,- 2.4973702526|H,-0.0494828707,1.390905655,2.4973702526|H,-0.0873697436, 3.5373393413,1.2425560962|C,-0.0041278155,-1.165298562,1.3494871093|H, -0.8766279135,-1.3143383001,2.0191581578|H,0.8735126601,-1.2834822909, 2.0186370864|C,-0.0041278155,-1.165298562,-1.3494871093|H,-0.876627913 5,-1.3143383001,-2.0191581578|H,0.8735126601,-1.2834822909,-2.01863708 64|S,0.0161163187,-2.3250771915,0.|O,-1.2162260767,-3.0823697202,0.|O, 1.2743801041,-3.0385407433,0.||Version=EM64W-G09RevD.01|State=1-A'|HF= -0.1016452|RMSD=2.852e-009|RMSF=2.440e-005|Dipole=-0.0346568,1.9735983 ,0.|PG=CS [SG(O2S1),X(C8H8)]||@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 13:56:54 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic product PM6.chk" ----------------------- cheletropic product PM6 ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0708073154,2.5940084099,-0.6978375997 C,0,-0.0494342843,1.3854168812,-1.4089683109 C,0,-0.0280722825,0.1807329421,-0.7096661728 C,0,-0.0280722825,0.1807329421,0.7096661728 C,0,-0.0494342843,1.3854168812,1.4089683109 C,0,-0.0708073154,2.5940084099,0.6978375997 H,0,-0.0873697436,3.5373393413,-1.2425560962 H,0,-0.0494828707,1.390905655,-2.4973702526 H,0,-0.0494828707,1.390905655,2.4973702526 H,0,-0.0873697436,3.5373393413,1.2425560962 C,0,-0.0041278155,-1.165298562,1.3494871093 H,0,-0.8766279135,-1.3143383001,2.0191581578 H,0,0.8735126601,-1.2834822909,2.0186370864 C,0,-0.0041278155,-1.165298562,-1.3494871093 H,0,-0.8766279135,-1.3143383001,-2.0191581578 H,0,0.8735126601,-1.2834822909,-2.0186370864 S,0,0.0161163187,-2.3250771915,0. O,0,-1.2162260767,-3.0823697202,0. O,0,1.2743801041,-3.0385407433,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3957 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4193 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3931 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 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) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1099 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.7795 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.7795 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4685 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.5314 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0001 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4009 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1795 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.4196 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1307 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 124.4493 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 115.42 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1307 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.42 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.4493 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4009 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.4196 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1795 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4685 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0001 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.5314 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 111.5689 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 111.5699 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 105.2608 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 104.0949 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 112.2704 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 112.259 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 111.5689 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 111.5699 calculate D2E/DX2 analytically ! ! A27 A(3,14,17) 105.2608 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 104.0949 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 112.2704 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 112.259 calculate D2E/DX2 analytically ! ! A31 A(11,17,14) 98.6384 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 109.362 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 109.3518 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 109.362 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 109.3518 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 118.8745 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0027 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.997 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.99 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0043 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9927 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9927 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0027 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -179.9937 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.997 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 0.0006 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9968 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.9968 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) -57.9674 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) 57.9998 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,17) -179.9905 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,15) 122.036 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,16) -121.9968 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,17) 0.0129 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0027 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.997 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.9937 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -0.0006 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -122.036 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 121.9968 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -0.0129 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) 57.9674 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,13) -57.9998 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 179.9905 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0027 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.99 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.997 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0043 calculate D2E/DX2 analytically ! ! D37 D(4,11,17,14) 0.0179 calculate D2E/DX2 analytically ! ! D38 D(4,11,17,18) -114.1134 calculate D2E/DX2 analytically ! ! D39 D(4,11,17,19) 114.1346 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,14) 121.5856 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) 7.4543 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) -124.2977 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,14) -121.5445 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,18) 124.3242 calculate D2E/DX2 analytically ! ! D45 D(13,11,17,19) -7.4278 calculate D2E/DX2 analytically ! ! D46 D(3,14,17,11) -0.0179 calculate D2E/DX2 analytically ! ! D47 D(3,14,17,18) 114.1134 calculate D2E/DX2 analytically ! ! D48 D(3,14,17,19) -114.1346 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) -121.5856 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) -7.4543 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) 124.2977 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,11) 121.5445 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) -124.3242 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) 7.4278 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070807 2.594008 -0.697838 2 6 0 -0.049434 1.385417 -1.408968 3 6 0 -0.028072 0.180733 -0.709666 4 6 0 -0.028072 0.180733 0.709666 5 6 0 -0.049434 1.385417 1.408968 6 6 0 -0.070807 2.594008 0.697838 7 1 0 -0.087370 3.537339 -1.242556 8 1 0 -0.049483 1.390906 -2.497370 9 1 0 -0.049483 1.390906 2.497370 10 1 0 -0.087370 3.537339 1.242556 11 6 0 -0.004128 -1.165299 1.349487 12 1 0 -0.876628 -1.314338 2.019158 13 1 0 0.873513 -1.283482 2.018637 14 6 0 -0.004128 -1.165299 -1.349487 15 1 0 -0.876628 -1.314338 -2.019158 16 1 0 0.873513 -1.283482 -2.018637 17 16 0 0.016116 -2.325077 0.000000 18 8 0 -1.216226 -3.082370 0.000000 19 8 0 1.274380 -3.038541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402447 0.000000 3 C 2.413683 1.393106 0.000000 4 C 2.794064 2.437280 1.419332 0.000000 5 C 2.428947 2.817937 2.437280 1.393106 0.000000 6 C 1.395675 2.428947 2.794064 2.413683 1.402447 7 H 1.089434 2.158681 3.399161 3.883490 3.415083 8 H 2.164770 1.088416 2.158903 3.427836 3.906342 9 H 3.414274 3.906342 3.427836 2.158903 1.088416 10 H 2.157609 3.415083 3.883490 3.399161 2.158681 11 C 4.281165 3.757297 2.460180 1.490552 2.551811 12 H 4.827690 4.441281 3.225177 2.161031 2.888816 13 H 4.827619 4.441096 3.224968 2.161061 2.889040 14 C 3.815951 2.551811 1.490552 2.460180 3.757297 15 H 4.203619 2.888816 2.161031 3.225177 4.441281 16 H 4.203711 2.889040 2.161061 3.224968 4.441096 17 S 4.969098 3.969541 2.604739 2.604739 3.969541 18 O 5.832686 4.827806 3.544457 3.544457 4.827806 19 O 5.832848 4.827948 3.544535 3.544535 4.827948 6 7 8 9 10 6 C 0.000000 7 H 2.157609 0.000000 8 H 3.414274 2.486598 0.000000 9 H 2.164770 4.312269 4.994741 0.000000 10 H 1.089434 2.485112 4.312269 2.486598 0.000000 11 C 3.815951 5.370328 4.618934 2.802476 4.704590 12 H 4.203619 5.899194 5.329310 2.869007 4.976426 13 H 4.203711 5.899067 5.329033 2.869400 4.976537 14 C 4.281165 4.704590 2.802476 4.618934 5.370328 15 H 4.827690 4.976426 2.869007 5.329310 5.899194 16 H 4.827619 4.976537 2.869400 5.329033 5.899067 17 S 4.969098 5.993545 4.477688 4.477688 5.993545 18 O 5.832686 6.829261 5.254364 5.254364 6.829261 19 O 5.832848 6.829386 5.254471 5.254471 6.829386 11 12 13 14 15 11 C 0.000000 12 H 1.109923 0.000000 13 H 1.109947 1.750413 0.000000 14 C 2.698974 3.482993 3.482597 0.000000 15 H 3.482993 4.038316 4.400879 1.109923 0.000000 16 H 3.482597 4.400879 4.037274 1.109947 1.750413 17 S 1.779498 2.428083 2.427951 1.779498 2.428083 18 O 2.639216 2.705229 3.417294 2.639216 2.705229 19 O 2.639078 3.417120 2.704777 2.639078 3.417120 16 17 18 19 16 H 0.000000 17 S 2.427951 0.000000 18 O 3.417294 1.446430 0.000000 19 O 2.704777 1.446464 2.490992 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 0.000301 -3.112329 0.697838 2 6 0 0.000174 -1.903548 1.408968 3 6 0 0.000106 -0.698675 0.709666 4 6 0 0.000106 -0.698675 -0.709666 5 6 0 0.000174 -1.903548 -1.408968 6 6 0 0.000301 -3.112329 -0.697838 7 1 0 0.000519 -4.055805 1.242556 8 1 0 0.000223 -1.909037 2.497370 9 1 0 0.000223 -1.909037 -2.497370 10 1 0 0.000519 -4.055805 -1.242556 11 6 0 0.000106 0.647569 -1.349487 12 1 0 -0.874907 0.781067 -2.019158 13 1 0 0.875506 0.781344 -2.018637 14 6 0 0.000106 0.647569 1.349487 15 1 0 -0.874907 0.781067 2.019158 16 1 0 0.875506 0.781344 2.018637 17 16 0 -0.000281 1.807525 0.000000 18 8 0 -1.245898 2.542779 0.000000 19 8 0 1.245094 2.543255 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274882 0.6758353 0.5999900 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 340.9536305691 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\cheletropic product PM6.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) = -0.101645160799 A.U. after 2 cycles NFock= 1 Conv=0.60D-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=7.40D-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=1.58D-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 -1.11934 -1.04471 -1.03175 -0.99817 Alpha occ. eigenvalues -- -0.91462 -0.89282 -0.79309 -0.76059 -0.72277 Alpha occ. eigenvalues -- -0.64534 -0.59843 -0.59574 -0.59534 -0.55560 Alpha occ. eigenvalues -- -0.54857 -0.53901 -0.53412 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47607 -0.45928 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07692 0.09667 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13358 0.13874 0.14556 Alpha virt. eigenvalues -- 0.15939 0.16284 0.16478 0.16962 0.17227 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20412 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21152 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137212 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169686 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956936 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956936 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169686 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137212 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.848854 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842474 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842474 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848854 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797126 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772879 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772865 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797126 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772879 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772865 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555564 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924154 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924221 Mulliken charges: 1 1 C -0.137212 2 C -0.169686 3 C 0.043064 4 C 0.043064 5 C -0.169686 6 C -0.137212 7 H 0.151146 8 H 0.157526 9 H 0.157526 10 H 0.151146 11 C -0.797126 12 H 0.227121 13 H 0.227135 14 C -0.797126 15 H 0.227121 16 H 0.227135 17 S 2.444436 18 O -0.924154 19 O -0.924221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013935 2 C -0.012159 3 C 0.043064 4 C 0.043064 5 C -0.012159 6 C 0.013935 11 C -0.342869 14 C -0.342869 17 S 2.444436 18 O -0.924154 19 O -0.924221 APT charges: 1 1 C -0.187209 2 C -0.190065 3 C 0.143858 4 C 0.143858 5 C -0.190065 6 C -0.187209 7 H 0.190202 8 H 0.187676 9 H 0.187676 10 H 0.190202 11 C -1.157998 12 H 0.270500 13 H 0.270498 14 C -1.157998 15 H 0.270500 16 H 0.270498 17 S 3.458407 18 O -1.256614 19 O -1.256629 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002993 2 C -0.002389 3 C 0.143858 4 C 0.143858 5 C -0.002389 6 C 0.002993 11 C -0.617000 14 C -0.617000 17 S 3.458407 18 O -1.256614 19 O -1.256629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -5.0172 Z= 0.0000 Tot= 5.0172 N-N= 3.409536305691D+02 E-N=-6.097493343280D+02 KE=-3.445631590833D+01 Symmetry A' KE=-2.210926296678D+01 Symmetry A" KE=-1.234705294155D+01 Exact polarizability: 44.203 -0.005 112.245 0.000 0.000 85.574 Approx polarizability: 34.357 -0.003 83.320 0.000 0.000 76.625 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 --- -2.2047 -0.8554 -0.2132 -0.0094 0.5438 0.7902 Low frequencies --- 51.5826 127.7874 230.4675 Diagonal vibrational polarizability: 100.3558937 45.6525779 41.5385294 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 -- 51.5825 127.7874 230.4675 Red. masses -- 5.0459 3.8447 3.5019 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 6.9444 0.0000 11.8009 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 6 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 12 1 -0.33 -0.01 0.14 0.23 0.07 -0.13 -0.19 -0.15 0.13 13 1 -0.33 0.01 -0.14 0.23 -0.07 0.13 -0.19 0.15 -0.13 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 16 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 18 8 0.13 0.23 0.00 0.00 0.00 -0.18 -0.01 0.08 0.00 19 8 0.13 -0.23 0.00 0.00 0.00 0.18 -0.01 -0.08 0.00 4 5 6 A" A' A" Frequencies -- 263.4111 298.7283 299.2884 Red. masses -- 3.2584 10.8268 5.8767 Frc consts -- 0.1332 0.5692 0.3101 IR Inten -- 0.0000 13.8235 19.6867 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 6 0.18 0.00 0.00 0.00 0.08 -0.12 0.00 -0.05 0.16 12 1 0.38 0.03 -0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 13 1 0.38 -0.03 0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 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 16 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.22 -0.16 -0.42 0.00 0.00 0.00 -0.23 19 8 0.00 0.00 -0.22 0.16 -0.42 0.00 0.00 0.00 -0.23 7 8 9 A' A' A" Frequencies -- 324.9306 403.9054 450.0200 Red. masses -- 2.6822 2.5576 6.7353 Frc consts -- 0.1668 0.2458 0.8037 IR Inten -- 7.3897 14.1335 154.1556 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 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.13 12 1 0.36 -0.01 -0.30 -0.12 -0.13 0.12 0.00 -0.30 -0.17 13 1 0.36 0.01 0.30 -0.12 0.13 -0.12 0.00 -0.30 -0.17 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 16 -0.12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.27 18 8 -0.02 0.17 0.00 -0.01 0.02 0.00 0.00 0.00 0.23 19 8 -0.02 -0.17 0.00 -0.01 -0.02 0.00 0.00 0.00 0.23 10 11 12 A" A' A" Frequencies -- 454.9945 495.8654 535.1823 Red. masses -- 2.3523 12.6017 6.0896 Frc consts -- 0.2869 1.8256 1.0276 IR Inten -- 0.0000 138.0325 1.5860 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 6 0.00 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 12 1 -0.13 -0.10 0.13 -0.02 0.09 0.15 0.01 0.27 -0.12 13 1 -0.13 0.10 -0.13 0.02 0.09 0.15 -0.01 0.27 -0.12 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 16 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 -0.36 -0.17 0.00 0.00 0.00 -0.06 19 8 0.00 0.00 0.00 0.36 -0.17 0.00 0.00 0.00 -0.06 13 14 15 A' A" A' Frequencies -- 586.9374 637.9550 796.5570 Red. masses -- 6.5185 2.5558 1.1838 Frc consts -- 1.3231 0.6129 0.4425 IR Inten -- 18.4549 0.0000 43.9370 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 6 0.00 -0.11 0.20 -0.06 0.00 0.00 -0.04 0.00 0.00 12 1 -0.02 -0.16 0.21 0.15 0.18 -0.22 0.06 0.06 -0.09 13 1 0.02 -0.16 0.21 0.15 -0.18 0.22 0.06 -0.06 0.10 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 -0.10 17 16 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.09 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 19 8 0.09 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 16 17 18 A' A" A" Frequencies -- 797.9306 824.5867 850.0874 Red. masses -- 4.5348 5.8585 6.3753 Frc consts -- 1.7011 2.3470 2.7144 IR Inten -- 40.0714 15.4956 198.9680 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 0.01 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 0.01 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 11 6 0.00 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 12 1 -0.02 0.26 0.32 0.02 0.20 -0.13 -0.03 0.25 0.27 13 1 0.02 0.26 0.32 -0.02 0.20 -0.13 0.03 0.25 0.27 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 16 0.00 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 18 8 0.07 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 19 8 -0.07 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 19 20 21 A" A' A' Frequencies -- 874.6259 884.9916 900.1979 Red. masses -- 1.4866 2.9399 1.8409 Frc consts -- 0.6700 1.3566 0.8789 IR Inten -- 0.0001 9.9090 60.1361 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 6 0.12 0.00 0.00 0.00 0.17 -0.08 0.15 0.00 0.00 12 1 -0.16 0.07 0.32 0.03 0.37 -0.08 -0.18 0.06 0.39 13 1 -0.16 -0.06 -0.32 -0.03 0.37 -0.08 -0.18 -0.06 -0.39 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 0.06 -0.32 -0.03 0.37 0.08 -0.18 -0.06 0.39 17 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 0.06 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.06 0.00 22 23 24 A" A' A" Frequencies -- 913.2280 956.4684 983.6387 Red. masses -- 1.4438 1.4841 1.6450 Frc consts -- 0.7095 0.7999 0.9377 IR Inten -- 0.0000 1.8456 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 6 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.16 0.21 0.03 -0.17 -0.10 0.00 -0.07 -0.02 13 1 -0.09 -0.16 -0.21 0.03 0.17 0.10 0.00 0.07 0.02 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 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 25 26 27 A' A' A" Frequencies -- 1028.4217 1036.0871 1052.4305 Red. masses -- 15.6182 1.2136 1.1907 Frc consts -- 9.7325 0.7676 0.7770 IR Inten -- 428.8043 94.2195 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 6 0.00 0.03 -0.03 -0.04 0.00 0.00 0.04 0.00 0.00 12 1 -0.05 -0.11 0.07 0.05 0.48 0.00 -0.04 -0.49 -0.02 13 1 0.05 -0.12 0.07 0.05 -0.48 0.00 -0.04 0.49 0.02 14 6 0.00 0.03 0.03 -0.04 0.00 0.00 -0.04 0.00 0.00 15 1 -0.05 -0.11 -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 16 0.00 0.35 0.00 0.02 0.00 0.00 0.00 0.00 0.00 18 8 0.50 -0.32 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 19 8 -0.50 -0.32 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 28 29 30 A' A' A" Frequencies -- 1076.4150 1136.8679 1146.4381 Red. masses -- 3.4478 1.4857 1.5243 Frc consts -- 2.3537 1.1313 1.1804 IR Inten -- 73.0820 16.3169 9.9435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.17 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 0.17 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 6 0.00 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 12 1 -0.01 0.00 0.03 -0.01 0.03 0.01 0.05 0.08 -0.08 13 1 0.01 0.00 0.03 0.01 0.03 0.01 -0.05 0.08 -0.08 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 16 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 8 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A' A" A' Frequencies -- 1185.7255 1204.2389 1209.1280 Red. masses -- 6.3944 1.1304 1.1624 Frc consts -- 5.2968 0.9659 1.0013 IR Inten -- 648.3965 128.8816 29.7292 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 6 -0.07 0.00 0.00 0.00 -0.04 -0.06 0.00 -0.05 -0.06 12 1 0.09 -0.33 -0.26 -0.26 0.18 0.34 -0.27 0.19 0.35 13 1 0.09 0.33 0.26 0.26 0.18 0.34 0.27 0.19 0.35 14 6 -0.07 0.00 0.00 0.00 0.04 -0.06 0.00 -0.05 0.06 15 1 0.09 -0.33 0.26 0.26 -0.18 0.34 -0.27 0.19 -0.35 16 1 0.09 0.33 -0.26 -0.26 -0.18 0.34 0.27 0.19 -0.35 17 16 0.30 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 -0.26 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A" A' A' Frequencies -- 1219.2488 1232.4909 1246.4038 Red. masses -- 1.1973 1.2296 1.3695 Frc consts -- 1.0487 1.1004 1.2535 IR Inten -- 60.0795 115.6567 287.3624 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 -0.20 -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 -0.20 0.26 11 6 0.00 -0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 12 1 0.18 0.40 -0.14 -0.16 -0.14 0.16 -0.15 -0.39 0.09 13 1 -0.18 0.40 -0.14 0.16 -0.14 0.16 0.15 -0.39 0.09 14 6 0.00 0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 15 1 -0.18 -0.40 -0.14 -0.16 -0.14 -0.16 -0.15 -0.39 -0.09 16 1 0.18 -0.40 -0.14 0.16 -0.14 -0.16 0.15 -0.39 -0.09 17 16 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A" A" A' Frequencies -- 1256.0931 1288.6250 1374.4475 Red. masses -- 1.9388 1.5778 3.9680 Frc consts -- 1.8023 1.5437 4.4165 IR Inten -- 61.8458 0.9976 55.9895 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 6 0.00 -0.09 0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 12 1 0.13 -0.03 -0.11 -0.02 -0.22 -0.04 0.04 0.15 0.04 13 1 -0.13 -0.03 -0.11 0.02 -0.22 -0.04 -0.04 0.15 0.04 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 16 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 40 41 42 A" A' A' Frequencies -- 1498.2523 1519.0543 1642.1794 Red. masses -- 5.1492 5.5969 10.3420 Frc consts -- 6.8102 7.6094 16.4323 IR Inten -- 6.8696 75.8803 0.8961 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 0.08 -0.21 3 6 0.00 -0.21 0.07 0.00 0.22 0.30 0.00 -0.21 0.34 4 6 0.00 0.21 0.07 0.00 0.22 -0.30 0.00 -0.21 -0.34 5 6 0.00 0.07 -0.19 0.00 -0.23 -0.01 0.00 0.08 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 6 0.00 -0.08 0.01 0.00 -0.08 0.07 0.00 0.05 0.00 12 1 -0.01 0.05 0.03 -0.02 -0.13 0.02 -0.02 -0.09 -0.02 13 1 0.01 0.05 0.03 0.02 -0.13 0.02 0.02 -0.09 -0.02 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A" A" A' Frequencies -- 1660.1632 2657.8764 2659.1803 Red. masses -- 11.3499 1.0841 1.0854 Frc consts -- 18.4307 4.5121 4.5219 IR Inten -- 2.9156 0.0000 325.0734 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 6 0.00 0.05 -0.01 -0.06 0.00 0.00 -0.06 0.00 0.00 12 1 0.03 -0.03 -0.02 0.38 -0.07 0.32 0.38 -0.07 0.32 13 1 -0.03 -0.03 -0.02 0.38 0.07 -0.32 0.38 0.07 -0.32 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 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A" A' A" Frequencies -- 2740.0629 2745.4227 2747.1731 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6440 4.6768 4.7537 IR Inten -- 257.6987 24.7301 3.8620 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 6 0.00 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 0.01 12 1 -0.39 0.06 -0.29 0.38 -0.06 0.29 -0.06 0.01 -0.05 13 1 0.39 0.06 -0.29 -0.38 -0.06 0.29 0.06 0.01 -0.05 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A' A" A' Frequencies -- 2753.8277 2758.3269 2767.5558 Red. masses -- 1.0701 1.0722 1.0783 Frc consts -- 4.7811 4.8065 4.8661 IR Inten -- 89.1793 329.4436 80.4438 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 0.14 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 0.14 0.00 -0.41 -0.24 11 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 12 1 0.06 -0.01 0.05 0.05 -0.01 0.04 -0.08 0.01 -0.06 13 1 -0.06 -0.01 0.05 -0.05 -0.01 0.04 0.08 0.01 -0.06 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.045362670.386273007.95237 X -0.00011 0.00000 1.00000 Y 1.00000 0.00000 0.00011 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): 2.52749 0.67584 0.59999 Zero-point vibrational energy 357596.7 (Joules/Mol) 85.46767 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.22 183.86 331.59 378.99 429.80 (Kelvin) 430.61 467.50 581.13 647.48 654.63 713.44 770.01 844.47 917.87 1146.07 1148.04 1186.39 1223.08 1258.39 1273.30 1295.18 1313.93 1376.14 1415.23 1479.67 1490.70 1514.21 1548.72 1635.70 1649.47 1705.99 1732.63 1739.66 1754.22 1773.28 1793.29 1807.24 1854.04 1977.52 2155.65 2185.58 2362.73 2388.60 3824.09 3825.96 3942.33 3950.05 3952.56 3962.14 3968.61 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145234 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= 0.043589 Sum of electronic and thermal Enthalpies= 0.044533 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.136 35.996 93.731 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 22.337 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.979 Vibration 3 0.652 1.794 1.875 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 0.176773D-46 -46.752584 -107.651802 Total V=0 0.786282D+16 15.895578 36.600922 Vib (Bot) 0.240863D-60 -60.618230 -139.578632 Vib (Bot) 1 0.400700D+01 0.602819 1.388042 Vib (Bot) 2 0.159623D+01 0.203094 0.467642 Vib (Bot) 3 0.854429D+00 -0.068324 -0.157322 Vib (Bot) 4 0.736128D+00 -0.133047 -0.306352 Vib (Bot) 5 0.637076D+00 -0.195809 -0.450866 Vib (Bot) 6 0.635684D+00 -0.196759 -0.453054 Vib (Bot) 7 0.576817D+00 -0.238962 -0.550230 Vib (Bot) 8 0.440017D+00 -0.356530 -0.820941 Vib (Bot) 9 0.381060D+00 -0.419007 -0.964799 Vib (Bot) 10 0.375368D+00 -0.425543 -0.979848 Vib (Bot) 11 0.332661D+00 -0.477998 -1.100630 Vib (Bot) 12 0.297386D+00 -0.526679 -1.212724 Vib (Bot) 13 0.257816D+00 -0.588689 -1.355507 Vib (V=0) 0.107135D+03 2.029932 4.674092 Vib (V=0) 1 0.453807D+01 0.656871 1.512502 Vib (V=0) 2 0.217270D+01 0.337000 0.775972 Vib (V=0) 3 0.148997D+01 0.173179 0.398759 Vib (V=0) 4 0.138988D+01 0.142977 0.329216 Vib (V=0) 5 0.130986D+01 0.117223 0.269917 Vib (V=0) 6 0.130876D+01 0.116860 0.269081 Vib (V=0) 7 0.126336D+01 0.101527 0.233775 Vib (V=0) 8 0.116604D+01 0.066715 0.153617 Vib (V=0) 9 0.112865D+01 0.052561 0.121026 Vib (V=0) 10 0.112522D+01 0.051238 0.117979 Vib (V=0) 11 0.110055D+01 0.041611 0.095813 Vib (V=0) 12 0.108175D+01 0.034129 0.078584 Vib (V=0) 13 0.106256D+01 0.026352 0.060677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857298D+06 5.933132 13.661541 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005512 -0.000018979 -0.000057958 2 6 0.000003173 0.000061444 -0.000000253 3 6 0.000002837 -0.000034964 0.000083198 4 6 0.000002837 -0.000034964 -0.000083198 5 6 0.000003173 0.000061444 0.000000253 6 6 0.000005512 -0.000018979 0.000057958 7 1 -0.000005059 -0.000004360 0.000006893 8 1 -0.000002242 -0.000006235 -0.000006346 9 1 -0.000002242 -0.000006235 0.000006346 10 1 -0.000005059 -0.000004360 -0.000006893 11 6 -0.000002015 0.000008403 0.000006276 12 1 -0.000001025 -0.000008039 0.000002439 13 1 -0.000005215 0.000000386 0.000003359 14 6 -0.000002015 0.000008403 -0.000006276 15 1 -0.000001025 -0.000008039 -0.000002439 16 1 -0.000005215 0.000000386 -0.000003359 17 16 0.000026929 0.000019587 0.000000000 18 8 0.000003840 -0.000006310 0.000000000 19 8 -0.000022702 -0.000008586 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083198 RMS 0.000024398 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050917 RMS 0.000009756 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 0.06201 0.06599 0.07697 0.07739 Eigenvalues --- 0.08943 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14916 0.15377 0.15466 0.16230 Eigenvalues --- 0.16735 0.21593 0.22425 0.24285 0.25033 Eigenvalues --- 0.25134 0.26294 0.26404 0.27467 0.28071 Eigenvalues --- 0.28309 0.28532 0.36962 0.39092 0.46345 Eigenvalues --- 0.46721 0.51612 0.52341 0.53772 0.54492 Eigenvalues --- 0.68762 Angle between quadratic step and forces= 62.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017409 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.07D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65024 -0.00003 0.00000 -0.00020 -0.00020 2.65004 R2 2.63744 0.00004 0.00000 0.00022 0.00022 2.63767 R3 2.05873 -0.00001 0.00000 -0.00003 -0.00003 2.05870 R4 2.63259 0.00004 0.00000 0.00021 0.00021 2.63280 R5 2.05681 0.00001 0.00000 0.00002 0.00002 2.05683 R6 2.68215 -0.00005 0.00000 -0.00028 -0.00028 2.68187 R7 2.81673 0.00000 0.00000 0.00000 0.00000 2.81674 R8 2.63259 0.00004 0.00000 0.00021 0.00021 2.63280 R9 2.81673 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.65024 -0.00003 0.00000 -0.00020 -0.00020 2.65004 R11 2.05681 0.00001 0.00000 0.00002 0.00002 2.05683 R12 2.05873 -0.00001 0.00000 -0.00003 -0.00003 2.05870 R13 2.09745 0.00000 0.00000 0.00002 0.00002 2.09747 R14 2.09750 0.00000 0.00000 -0.00003 -0.00003 2.09747 R15 3.36276 0.00000 0.00000 0.00002 0.00002 3.36278 R16 2.09745 0.00000 0.00000 0.00002 0.00002 2.09747 R17 2.09750 0.00000 0.00000 -0.00003 -0.00003 2.09747 R18 3.36276 0.00000 0.00000 0.00002 0.00002 3.36278 R19 2.73336 0.00000 0.00000 0.00002 0.00002 2.73338 R20 2.73342 -0.00002 0.00000 -0.00004 -0.00004 2.73338 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08622 0.00001 0.00000 0.00012 0.00012 2.08634 A3 2.09440 0.00000 0.00000 -0.00012 -0.00012 2.09428 A4 2.08394 0.00000 0.00000 -0.00001 -0.00001 2.08393 A5 2.09753 0.00001 0.00000 0.00015 0.00015 2.09768 A6 2.10172 -0.00001 0.00000 -0.00013 -0.00013 2.10158 A7 2.09668 0.00000 0.00000 0.00002 0.00002 2.09669 A8 2.17205 -0.00001 0.00000 -0.00008 -0.00008 2.17197 A9 2.01446 0.00001 0.00000 0.00007 0.00007 2.01453 A10 2.09668 0.00000 0.00000 0.00002 0.00002 2.09669 A11 2.01446 0.00001 0.00000 0.00007 0.00007 2.01453 A12 2.17205 -0.00001 0.00000 -0.00008 -0.00008 2.17197 A13 2.08394 0.00000 0.00000 -0.00001 -0.00001 2.08393 A14 2.10172 -0.00001 0.00000 -0.00013 -0.00013 2.10158 A15 2.09753 0.00001 0.00000 0.00015 0.00015 2.09768 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09440 0.00000 0.00000 -0.00012 -0.00012 2.09428 A18 2.08622 0.00001 0.00000 0.00012 0.00012 2.08634 A19 1.94725 0.00001 0.00000 0.00007 0.00007 1.94732 A20 1.94726 0.00000 0.00000 0.00006 0.00006 1.94732 A21 1.83715 -0.00001 0.00000 -0.00007 -0.00007 1.83707 A22 1.81680 0.00000 0.00000 -0.00006 -0.00006 1.81673 A23 1.95949 0.00000 0.00000 -0.00009 -0.00009 1.95940 A24 1.95929 0.00000 0.00000 0.00011 0.00011 1.95940 A25 1.94725 0.00001 0.00000 0.00007 0.00007 1.94732 A26 1.94726 0.00000 0.00000 0.00006 0.00006 1.94732 A27 1.83715 -0.00001 0.00000 -0.00007 -0.00007 1.83707 A28 1.81680 0.00000 0.00000 -0.00006 -0.00006 1.81673 A29 1.95949 0.00000 0.00000 -0.00009 -0.00009 1.95940 A30 1.95929 0.00000 0.00000 0.00011 0.00011 1.95940 A31 1.72156 0.00000 0.00000 0.00001 0.00001 1.72158 A32 1.90873 0.00000 0.00000 -0.00005 -0.00005 1.90867 A33 1.90855 0.00001 0.00000 0.00012 0.00012 1.90867 A34 1.90873 0.00000 0.00000 -0.00005 -0.00005 1.90867 A35 1.90855 0.00001 0.00000 0.00012 0.00012 1.90867 A36 2.07475 -0.00001 0.00000 -0.00012 -0.00012 2.07463 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D3 3.14142 0.00000 0.00000 0.00017 0.00017 -3.14159 D4 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14147 0.00000 0.00000 0.00013 0.00013 3.14159 D7 -3.14147 0.00000 0.00000 -0.00013 -0.00013 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D10 -3.14148 0.00000 0.00000 -0.00011 -0.00011 3.14159 D11 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 -1.01172 0.00000 0.00000 -0.00028 -0.00028 -1.01201 D18 1.01229 0.00000 0.00000 -0.00028 -0.00028 1.01201 D19 -3.14143 0.00000 0.00000 -0.00017 -0.00017 3.14159 D20 2.12993 -0.00001 0.00000 -0.00034 -0.00034 2.12959 D21 -2.12925 0.00000 0.00000 -0.00034 -0.00034 -2.12959 D22 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D23 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D24 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D25 3.14148 0.00000 0.00000 0.00011 0.00011 -3.14159 D26 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D27 -2.12993 0.00001 0.00000 0.00034 0.00034 -2.12959 D28 2.12925 0.00000 0.00000 0.00034 0.00034 2.12959 D29 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D30 1.01172 0.00000 0.00000 0.00028 0.00028 1.01201 D31 -1.01229 0.00000 0.00000 0.00028 0.00028 -1.01201 D32 3.14143 0.00000 0.00000 0.00017 0.00017 -3.14159 D33 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D34 -3.14142 0.00000 0.00000 -0.00017 -0.00017 3.14159 D35 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D36 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D37 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D38 -1.99165 0.00000 0.00000 -0.00024 -0.00024 -1.99189 D39 1.99202 0.00001 0.00000 -0.00013 -0.00013 1.99189 D40 2.12207 0.00000 0.00000 -0.00032 -0.00032 2.12175 D41 0.13010 0.00000 0.00000 -0.00025 -0.00025 0.12985 D42 -2.16940 0.00001 0.00000 -0.00014 -0.00014 -2.16954 D43 -2.12135 0.00000 0.00000 -0.00040 -0.00040 -2.12175 D44 2.16987 0.00000 0.00000 -0.00032 -0.00032 2.16954 D45 -0.12964 0.00001 0.00000 -0.00021 -0.00021 -0.12985 D46 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D47 1.99165 0.00000 0.00000 0.00024 0.00024 1.99189 D48 -1.99202 -0.00001 0.00000 0.00013 0.00013 -1.99189 D49 -2.12207 0.00000 0.00000 0.00032 0.00032 -2.12175 D50 -0.13010 0.00000 0.00000 0.00025 0.00025 -0.12985 D51 2.16940 -0.00001 0.00000 0.00014 0.00014 2.16954 D52 2.12135 0.00000 0.00000 0.00040 0.00040 2.12175 D53 -2.16987 0.00000 0.00000 0.00032 0.00032 -2.16954 D54 0.12964 -0.00001 0.00000 0.00021 0.00021 0.12985 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-4.078852D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4193 -DE/DX = -0.0001 ! ! R7 R(3,14) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -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) 1.1099 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1099 -DE/DX = 0.0 ! ! R15 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1099 -DE/DX = 0.0 ! ! R18 R(14,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4685 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5314 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0001 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4009 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1795 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4196 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1307 -DE/DX = 0.0 ! ! A8 A(2,3,14) 124.4493 -DE/DX = 0.0 ! ! A9 A(4,3,14) 115.42 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1307 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.42 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4493 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4009 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4196 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1795 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4685 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0001 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5314 -DE/DX = 0.0 ! ! A19 A(4,11,12) 111.5689 -DE/DX = 0.0 ! ! A20 A(4,11,13) 111.5699 -DE/DX = 0.0 ! ! A21 A(4,11,17) 105.2608 -DE/DX = 0.0 ! ! A22 A(12,11,13) 104.0949 -DE/DX = 0.0 ! ! A23 A(12,11,17) 112.2704 -DE/DX = 0.0 ! ! A24 A(13,11,17) 112.259 -DE/DX = 0.0 ! ! A25 A(3,14,15) 111.5689 -DE/DX = 0.0 ! ! A26 A(3,14,16) 111.5699 -DE/DX = 0.0 ! ! A27 A(3,14,17) 105.2608 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.0949 -DE/DX = 0.0 ! ! A29 A(15,14,17) 112.2704 -DE/DX = 0.0 ! ! A30 A(16,14,17) 112.259 -DE/DX = 0.0 ! ! A31 A(11,17,14) 98.6384 -DE/DX = 0.0 ! ! A32 A(11,17,18) 109.362 -DE/DX = 0.0 ! ! A33 A(11,17,19) 109.3518 -DE/DX = 0.0 ! ! A34 A(14,17,18) 109.362 -DE/DX = 0.0 ! ! A35 A(14,17,19) 109.3518 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0027 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.997 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.01 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0043 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9927 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9927 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0027 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0063 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.997 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 0.0006 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0032 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -180.0032 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -57.9674 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 57.9998 -DE/DX = 0.0 ! ! D19 D(2,3,14,17) 180.0095 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) 122.036 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) -121.9968 -DE/DX = 0.0 ! ! D22 D(4,3,14,17) 0.0129 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0027 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.997 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0063 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -0.0006 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -122.036 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 121.9968 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -0.0129 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 57.9674 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -57.9998 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -180.0095 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0027 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 180.01 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.997 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0043 -DE/DX = 0.0 ! ! D37 D(4,11,17,14) 0.0179 -DE/DX = 0.0 ! ! D38 D(4,11,17,18) -114.1134 -DE/DX = 0.0 ! ! D39 D(4,11,17,19) 114.1346 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) 121.5856 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) 7.4543 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) -124.2977 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) -121.5445 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) 124.3242 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) -7.4278 -DE/DX = 0.0 ! ! D46 D(3,14,17,11) -0.0179 -DE/DX = 0.0 ! ! D47 D(3,14,17,18) 114.1134 -DE/DX = 0.0 ! ! D48 D(3,14,17,19) -114.1346 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) -121.5856 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) -7.4543 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) 124.2977 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) 121.5445 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) -124.3242 -DE/DX = 0.0 ! ! 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HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 13:57:00 2017.