Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7952. 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 10-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\exo 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; --------------- exo product PM6 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.97099 -0.97833 -0.18469 C -1.71015 -1.50953 0.11476 C -0.61356 -0.65379 0.27499 C -0.77897 0.74633 0.18512 C -2.04262 1.26764 -0.1274 C -3.13437 0.40765 -0.31645 H -3.80933 -1.63053 -0.314 H -1.58451 -2.56714 0.21751 H -2.17523 2.32547 -0.21863 H -4.09521 0.81082 -0.55967 C 0.39697 1.73112 0.4814 H 0.49613 1.76772 1.54617 H 0.1591 2.7017 0.09894 C 0.77649 -1.21697 0.56568 H 0.99825 -1.1342 1.60917 H 0.84072 -2.24549 0.27772 O 1.67171 1.34863 -0.09894 S 1.87901 -0.27117 -0.41098 O 3.27444 -0.65542 -0.15631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4006 estimate D2E/DX2 ! ! R2 R(1,6) 1.4018 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.4002 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.4127 estimate D2E/DX2 ! ! R7 R(3,14) 1.5277 estimate D2E/DX2 ! ! R8 R(4,5) 1.4022 estimate D2E/DX2 ! ! R9 R(4,11) 1.5622 estimate D2E/DX2 ! ! R10 R(5,6) 1.4026 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) 1.4519 estimate D2E/DX2 ! ! R16 R(14,15) 1.07 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! R18 R(14,18) 1.7504 estimate D2E/DX2 ! ! R19 R(17,18) 1.6626 estimate D2E/DX2 ! ! R20 R(18,19) 1.4696 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0017 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9991 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9992 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8495 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0748 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0754 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.4468 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.6031 estimate D2E/DX2 ! ! A9 A(4,3,14) 118.9463 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2192 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6393 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.0953 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2347 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.8832 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.8818 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1883 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.9058 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.9057 estimate D2E/DX2 ! ! A19 A(4,11,12) 106.2634 estimate D2E/DX2 ! ! A20 A(4,11,13) 109.6751 estimate D2E/DX2 ! ! A21 A(4,11,17) 114.7729 estimate D2E/DX2 ! ! A22 A(12,11,13) 110.1979 estimate D2E/DX2 ! ! A23 A(12,11,17) 108.9901 estimate D2E/DX2 ! ! A24 A(13,11,17) 106.9339 estimate D2E/DX2 ! ! A25 A(3,14,15) 110.2201 estimate D2E/DX2 ! ! A26 A(3,14,16) 110.9627 estimate D2E/DX2 ! ! A27 A(3,14,18) 105.5305 estimate D2E/DX2 ! ! A28 A(15,14,16) 108.9272 estimate D2E/DX2 ! ! A29 A(15,14,18) 111.8264 estimate D2E/DX2 ! ! A30 A(16,14,18) 109.3548 estimate D2E/DX2 ! ! A31 A(11,17,18) 116.177 estimate D2E/DX2 ! ! A32 A(14,18,17) 110.0708 estimate D2E/DX2 ! ! A33 A(14,18,19) 111.1072 estimate D2E/DX2 ! ! A34 A(17,18,19) 109.9138 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3333 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.8787 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.5978 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.1902 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.0571 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.0871 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.0118 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.844 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 2.3263 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -178.3931 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -177.8857 estimate D2E/DX2 ! ! D12 D(8,2,3,14) 1.3948 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -2.9073 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 174.5971 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 177.8003 estimate D2E/DX2 ! ! D16 D(14,3,4,11) -4.6952 estimate D2E/DX2 ! ! D17 D(2,3,14,15) -100.3595 estimate D2E/DX2 ! ! D18 D(2,3,14,16) 20.3897 estimate D2E/DX2 ! ! D19 D(2,3,14,18) 138.7376 estimate D2E/DX2 ! ! D20 D(4,3,14,15) 78.9317 estimate D2E/DX2 ! ! D21 D(4,3,14,16) -160.3191 estimate D2E/DX2 ! ! D22 D(4,3,14,18) -41.9712 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 1.5092 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -178.7039 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -176.0594 estimate D2E/DX2 ! ! D26 D(11,4,5,9) 3.7275 estimate D2E/DX2 ! ! D27 D(3,4,11,12) -76.7622 estimate D2E/DX2 ! ! D28 D(3,4,11,13) 164.1424 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 43.7653 estimate D2E/DX2 ! ! D30 D(5,4,11,12) 100.7452 estimate D2E/DX2 ! ! D31 D(5,4,11,13) -18.3501 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -138.7272 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4556 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.6886 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.3313 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.5245 estimate D2E/DX2 ! ! D37 D(4,11,17,18) -24.6206 estimate D2E/DX2 ! ! D38 D(12,11,17,18) 94.3922 estimate D2E/DX2 ! ! D39 D(13,11,17,18) -146.4995 estimate D2E/DX2 ! ! D40 D(3,14,18,17) 54.2459 estimate D2E/DX2 ! ! D41 D(3,14,18,19) 176.2341 estimate D2E/DX2 ! ! D42 D(15,14,18,17) -65.6037 estimate D2E/DX2 ! ! D43 D(15,14,18,19) 56.3845 estimate D2E/DX2 ! ! D44 D(16,14,18,17) 173.6638 estimate D2E/DX2 ! ! D45 D(16,14,18,19) -64.348 estimate D2E/DX2 ! ! D46 D(11,17,18,14) -21.3519 estimate D2E/DX2 ! ! D47 D(11,17,18,19) -144.0452 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970990 -0.978328 -0.184695 2 6 0 -1.710154 -1.509526 0.114764 3 6 0 -0.613564 -0.653794 0.274987 4 6 0 -0.778971 0.746327 0.185120 5 6 0 -2.042622 1.267644 -0.127400 6 6 0 -3.134374 0.407649 -0.316450 7 1 0 -3.809327 -1.630534 -0.313996 8 1 0 -1.584511 -2.567144 0.217512 9 1 0 -2.175230 2.325469 -0.218627 10 1 0 -4.095206 0.810821 -0.559669 11 6 0 0.396968 1.731116 0.481401 12 1 0 0.496126 1.767720 1.546168 13 1 0 0.159095 2.701703 0.098939 14 6 0 0.776492 -1.216971 0.565681 15 1 0 0.998253 -1.134200 1.609170 16 1 0 0.840722 -2.245492 0.277724 17 8 0 1.671713 1.348633 -0.098945 18 16 0 1.879009 -0.271174 -0.410975 19 8 0 3.274441 -0.655415 -0.156314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400555 0.000000 3 C 2.423652 1.400164 0.000000 4 C 2.813564 2.441500 1.412718 0.000000 5 C 2.430955 2.807464 2.428177 1.402232 0.000000 6 C 1.401780 2.426913 2.798382 2.431912 1.402589 7 H 1.070000 2.145927 3.393203 3.883509 3.399339 8 H 2.146726 1.070000 2.146381 3.410137 3.877426 9 H 3.398450 3.877452 3.399774 2.146215 1.070000 10 H 2.146048 3.395193 3.868278 3.399453 2.146775 11 C 4.373547 3.882802 2.598380 1.562186 2.556764 12 H 4.749480 4.202015 2.951447 2.126398 3.081581 13 H 4.839475 4.607472 3.447804 2.170459 2.637293 14 C 3.829312 2.544076 1.527719 2.533541 3.821135 15 H 4.358571 3.116022 2.146809 2.953443 4.246346 16 H 4.043350 2.659919 2.156028 3.403375 4.562885 17 O 5.193919 4.433032 3.061377 2.539551 3.715327 18 S 4.906502 3.833016 2.613401 2.907833 4.222270 19 O 6.253838 5.064502 3.911855 4.302512 5.654215 6 7 8 9 10 6 C 0.000000 7 H 2.147035 0.000000 8 H 3.396555 2.471750 0.000000 9 H 2.146523 4.281276 4.947406 0.000000 10 H 1.070000 2.470282 4.279982 2.469165 0.000000 11 C 3.854674 5.443002 4.740352 2.731208 4.702169 12 H 4.301124 5.791827 4.988529 3.249881 5.141063 13 H 4.035117 5.889581 5.551124 2.385681 4.701944 14 C 4.325785 4.687707 2.741992 4.677251 5.395534 15 H 4.812891 5.201706 3.265075 5.037970 5.867733 16 H 4.815972 4.727712 2.447210 5.498728 5.865633 17 O 4.902166 6.242074 5.102592 3.970831 5.810238 18 S 5.060015 5.849311 4.202671 4.818340 6.073225 19 O 6.498358 7.152307 5.234870 6.211961 7.524908 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.755102 0.000000 14 C 2.973610 3.154099 3.994375 0.000000 15 H 3.137426 2.945716 4.207034 1.070000 0.000000 16 H 4.006471 4.222981 4.997131 1.070000 1.741418 17 O 1.451919 2.064954 2.039110 2.797404 3.087987 18 S 2.646119 3.146405 3.472191 1.750409 2.366756 19 O 3.792369 4.060673 4.587023 2.660145 2.920137 16 17 18 19 16 H 0.000000 17 O 3.708121 0.000000 18 S 2.334583 1.662561 0.000000 19 O 2.939341 2.566756 1.469600 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970990 -0.978328 -0.184695 2 6 0 -1.710154 -1.509526 0.114764 3 6 0 -0.613564 -0.653794 0.274987 4 6 0 -0.778971 0.746327 0.185120 5 6 0 -2.042622 1.267644 -0.127400 6 6 0 -3.134374 0.407649 -0.316450 7 1 0 -3.809327 -1.630534 -0.313996 8 1 0 -1.584511 -2.567144 0.217512 9 1 0 -2.175230 2.325469 -0.218627 10 1 0 -4.095206 0.810821 -0.559669 11 6 0 0.396968 1.731116 0.481401 12 1 0 0.496126 1.767720 1.546168 13 1 0 0.159095 2.701703 0.098939 14 6 0 0.776492 -1.216971 0.565681 15 1 0 0.998253 -1.134200 1.609170 16 1 0 0.840722 -2.245492 0.277724 17 8 0 1.671713 1.348633 -0.098945 18 16 0 1.879009 -0.271174 -0.410975 19 8 0 3.274441 -0.655415 -0.156314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3218867 0.7011956 0.5642581 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8069209992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.556359652658E-01 A.U. after 20 cycles NFock= 19 Conv=0.67D-08 -V/T= 0.9984 ********************************************************************** 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 -- -1.15527 -1.11751 -1.07545 -1.01809 -0.98972 Alpha occ. eigenvalues -- -0.92809 -0.88749 -0.81349 -0.79387 -0.72233 Alpha occ. eigenvalues -- -0.66003 -0.62662 -0.61825 -0.59040 -0.56989 Alpha occ. eigenvalues -- -0.56022 -0.54592 -0.53541 -0.52194 -0.50171 Alpha occ. eigenvalues -- -0.49186 -0.46634 -0.46229 -0.45381 -0.41037 Alpha occ. eigenvalues -- -0.40420 -0.37424 -0.36523 -0.30317 Alpha virt. eigenvalues -- -0.01377 -0.01008 0.00164 0.04106 0.05246 Alpha virt. eigenvalues -- 0.07515 0.09751 0.11138 0.11850 0.14538 Alpha virt. eigenvalues -- 0.15614 0.16118 0.16481 0.16929 0.18441 Alpha virt. eigenvalues -- 0.18813 0.19074 0.20189 0.20230 0.21175 Alpha virt. eigenvalues -- 0.21313 0.21477 0.21665 0.21808 0.23068 Alpha virt. eigenvalues -- 0.24477 0.25255 0.28261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.107975 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.197578 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909838 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125219 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122466 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.160932 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.853263 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843567 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851625 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849271 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.001321 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870882 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.853072 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.638944 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.801397 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.797436 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.561672 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.781715 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 O 0.000000 18 S 0.000000 19 O 6.671826 Mulliken charges: 1 1 C -0.107975 2 C -0.197578 3 C 0.090162 4 C -0.125219 5 C -0.122466 6 C -0.160932 7 H 0.146737 8 H 0.156433 9 H 0.148375 10 H 0.150729 11 C -0.001321 12 H 0.129118 13 H 0.146928 14 C -0.638944 15 H 0.198603 16 H 0.202564 17 O -0.561672 18 S 1.218285 19 O -0.671826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038762 2 C -0.041145 3 C 0.090162 4 C -0.125219 5 C 0.025909 6 C -0.010204 11 C 0.274725 14 C -0.237777 17 O -0.561672 18 S 1.218285 19 O -0.671826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1934 Y= -0.0076 Z= 0.6980 Tot= 5.2401 N-N= 3.398069209992D+02 E-N=-6.073940589509D+02 KE=-3.440471942217D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009026373 0.008476592 0.001494603 2 6 -0.000815104 0.010348014 -0.002618034 3 6 0.017299600 0.002187514 0.007037415 4 6 0.017237655 0.007463109 -0.000127790 5 6 0.003695068 -0.012010341 0.001877943 6 6 0.011020798 -0.004139742 0.002912181 7 1 -0.007684647 -0.006145301 -0.001162342 8 1 0.000944413 -0.009682806 0.000631126 9 1 -0.001819984 0.009901604 -0.001054956 10 1 -0.008645122 0.003888046 -0.002110747 11 6 -0.014302184 -0.038347016 -0.013764388 12 1 0.006941377 0.002297309 0.018602912 13 1 0.002935515 0.015701808 -0.009142989 14 6 -0.044243742 0.020235282 0.008332148 15 1 0.001517329 -0.004131651 0.021561040 16 1 0.002782135 -0.019839728 -0.001973361 17 8 -0.028882792 0.018206849 0.019051383 18 16 0.042147598 -0.007772349 -0.060122519 19 8 -0.009154287 0.003362808 0.010576374 ------------------------------------------------------------------- Cartesian Forces: Max 0.060122519 RMS 0.016108713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036554975 RMS 0.008249369 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00796 0.01058 0.01360 0.01515 0.01652 Eigenvalues --- 0.02057 0.02060 0.02061 0.02073 0.02077 Eigenvalues --- 0.02084 0.04434 0.04916 0.06267 0.07208 Eigenvalues --- 0.07475 0.08887 0.09980 0.11829 0.12253 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17700 Eigenvalues --- 0.20859 0.21999 0.22437 0.22905 0.23840 Eigenvalues --- 0.24603 0.26143 0.29064 0.29435 0.36751 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38340 0.40628 Eigenvalues --- 0.41353 0.43976 0.45255 0.45396 0.45505 Eigenvalues --- 0.87694 RFO step: Lambda=-2.79931060D-02 EMin= 7.95876035D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03868630 RMS(Int)= 0.00368423 Iteration 2 RMS(Cart)= 0.00347658 RMS(Int)= 0.00232316 Iteration 3 RMS(Cart)= 0.00001588 RMS(Int)= 0.00232311 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00232311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64666 -0.00145 0.00000 -0.00220 -0.00208 2.64458 R2 2.64898 -0.00274 0.00000 -0.00446 -0.00428 2.64470 R3 2.02201 0.00991 0.00000 0.02475 0.02475 2.04676 R4 2.64593 -0.00111 0.00000 -0.00270 -0.00277 2.64315 R5 2.02201 0.00974 0.00000 0.02434 0.02434 2.04634 R6 2.66965 -0.00549 0.00000 -0.02128 -0.02343 2.64622 R7 2.88697 -0.01839 0.00000 -0.06142 -0.06186 2.82511 R8 2.64983 -0.00404 0.00000 -0.00920 -0.00931 2.64052 R9 2.95210 -0.02572 0.00000 -0.09511 -0.09656 2.85554 R10 2.65051 -0.00350 0.00000 -0.00686 -0.00679 2.64372 R11 2.02201 0.01010 0.00000 0.02524 0.02524 2.04725 R12 2.02201 0.00971 0.00000 0.02425 0.02425 2.04626 R13 2.02201 0.01923 0.00000 0.04805 0.04805 2.07006 R14 2.02201 0.01686 0.00000 0.04212 0.04212 2.06412 R15 2.74373 -0.01898 0.00000 -0.04391 -0.04411 2.69962 R16 2.02201 0.02102 0.00000 0.05252 0.05252 2.07452 R17 2.02201 0.01977 0.00000 0.04939 0.04939 2.07139 R18 3.30779 0.03655 0.00000 0.11604 0.11776 3.42555 R19 3.14178 0.01540 0.00000 0.04382 0.04547 3.18726 R20 2.77714 -0.00774 0.00000 -0.00855 -0.00855 2.76859 A1 2.09442 0.00005 0.00000 0.00129 0.00121 2.09564 A2 2.09438 -0.00016 0.00000 -0.00137 -0.00134 2.09304 A3 2.09438 0.00011 0.00000 0.00009 0.00012 2.09451 A4 2.09177 -0.00024 0.00000 -0.00314 -0.00347 2.08830 A5 2.09570 -0.00014 0.00000 0.00018 0.00034 2.09604 A6 2.09571 0.00038 0.00000 0.00296 0.00313 2.09884 A7 2.10219 -0.00130 0.00000 -0.00180 -0.00152 2.10068 A8 2.10492 -0.00183 0.00000 0.00455 0.00576 2.11068 A9 2.07600 0.00311 0.00000 -0.00279 -0.00429 2.07172 A10 2.08077 0.00202 0.00000 0.00931 0.00995 2.09072 A11 2.12301 0.00062 0.00000 -0.01147 -0.01383 2.10918 A12 2.07860 -0.00273 0.00000 0.00134 0.00287 2.08147 A13 2.09849 0.00000 0.00000 -0.00363 -0.00405 2.09444 A14 2.09236 0.00061 0.00000 0.00505 0.00526 2.09762 A15 2.09233 -0.00061 0.00000 -0.00143 -0.00122 2.09111 A16 2.09768 -0.00054 0.00000 -0.00178 -0.00191 2.09577 A17 2.09275 0.00051 0.00000 0.00219 0.00226 2.09501 A18 2.09275 0.00003 0.00000 -0.00041 -0.00035 2.09240 A19 1.85465 0.00243 0.00000 0.04211 0.04239 1.89704 A20 1.91419 0.00620 0.00000 0.02736 0.02639 1.94058 A21 2.00316 0.00237 0.00000 -0.00654 -0.00764 1.99553 A22 1.92332 0.00002 0.00000 0.00704 0.00545 1.92877 A23 1.90224 -0.00191 0.00000 -0.01418 -0.01453 1.88771 A24 1.86635 -0.00904 0.00000 -0.05462 -0.05375 1.81260 A25 1.92370 -0.00423 0.00000 -0.01506 -0.01552 1.90818 A26 1.93666 0.00400 0.00000 0.01300 0.01221 1.94887 A27 1.84185 0.00001 0.00000 0.00460 0.00594 1.84779 A28 1.90114 -0.00309 0.00000 -0.03147 -0.03115 1.86999 A29 1.95174 0.00815 0.00000 0.04673 0.04641 1.99815 A30 1.90860 -0.00460 0.00000 -0.01589 -0.01620 1.89240 A31 2.02767 0.01175 0.00000 0.05389 0.05674 2.08441 A32 1.92110 -0.02619 0.00000 -0.12834 -0.12971 1.79139 A33 1.93919 -0.00448 0.00000 -0.06871 -0.07864 1.86054 A34 1.91836 0.00814 0.00000 -0.03168 -0.04796 1.87040 D1 -0.00582 -0.00041 0.00000 -0.00005 0.00000 -0.00582 D2 3.13948 -0.00033 0.00000 -0.00110 -0.00094 3.13854 D3 3.13457 -0.00012 0.00000 0.00153 0.00149 3.13606 D4 -0.00332 -0.00004 0.00000 0.00047 0.00055 -0.00277 D5 -0.01845 -0.00001 0.00000 0.00164 0.00156 -0.01689 D6 3.12566 0.00040 0.00000 0.00312 0.00307 3.12873 D7 3.12434 -0.00029 0.00000 0.00006 0.00007 3.12441 D8 -0.01473 0.00012 0.00000 0.00154 0.00158 -0.01315 D9 0.04060 0.00035 0.00000 -0.00414 -0.00403 0.03657 D10 -3.11355 -0.00102 0.00000 -0.00795 -0.00759 -3.12114 D11 -3.10469 0.00027 0.00000 -0.00309 -0.00310 -3.10779 D12 0.02434 -0.00110 0.00000 -0.00691 -0.00666 0.01768 D13 -0.05074 0.00005 0.00000 0.00644 0.00623 -0.04451 D14 3.04729 -0.00257 0.00000 -0.01547 -0.01541 3.03188 D15 3.10320 0.00143 0.00000 0.01014 0.00965 3.11285 D16 -0.08195 -0.00119 0.00000 -0.01177 -0.01200 -0.09394 D17 -1.75160 0.00085 0.00000 -0.01721 -0.01719 -1.76880 D18 0.35587 -0.00322 0.00000 -0.05822 -0.05842 0.29745 D19 2.42143 -0.00660 0.00000 -0.06767 -0.06784 2.35359 D20 1.37762 -0.00053 0.00000 -0.02096 -0.02068 1.35694 D21 -2.79810 -0.00460 0.00000 -0.06197 -0.06191 -2.86000 D22 -0.73254 -0.00798 0.00000 -0.07142 -0.07133 -0.80386 D23 0.02634 -0.00044 0.00000 -0.00492 -0.00476 0.02158 D24 -3.11897 -0.00067 0.00000 -0.00709 -0.00706 -3.12603 D25 -3.07282 0.00203 0.00000 0.01676 0.01697 -3.05585 D26 0.06506 0.00180 0.00000 0.01459 0.01467 0.07973 D27 -1.33975 0.00470 0.00000 0.03965 0.03955 -1.30020 D28 2.86483 -0.00002 0.00000 -0.00736 -0.00870 2.85613 D29 0.76385 0.00546 0.00000 0.04760 0.04668 0.81053 D30 1.75834 0.00220 0.00000 0.01796 0.01820 1.77653 D31 -0.32027 -0.00251 0.00000 -0.02905 -0.03005 -0.35032 D32 -2.42125 0.00296 0.00000 0.02591 0.02533 -2.39592 D33 0.00795 0.00047 0.00000 0.00105 0.00102 0.00897 D34 -3.13616 0.00006 0.00000 -0.00042 -0.00049 -3.13664 D35 -3.12992 0.00070 0.00000 0.00322 0.00329 -3.12663 D36 0.00915 0.00029 0.00000 0.00174 0.00179 0.01094 D37 -0.42971 0.00434 0.00000 0.00159 0.00073 -0.42898 D38 1.64745 0.00761 0.00000 0.04099 0.03946 1.68691 D39 -2.55690 0.00151 0.00000 0.01092 0.01018 -2.54672 D40 0.94677 0.00168 0.00000 0.05458 0.05137 0.99814 D41 3.07587 -0.00894 0.00000 -0.11935 -0.11445 2.96142 D42 -1.14500 0.00231 0.00000 0.04423 0.03992 -1.10508 D43 0.98410 -0.00830 0.00000 -0.12971 -0.12590 0.85820 D44 3.03101 0.00402 0.00000 0.06427 0.06064 3.09164 D45 -1.12308 -0.00659 0.00000 -0.10967 -0.10518 -1.22827 D46 -0.37266 -0.00405 0.00000 -0.03311 -0.03043 -0.40309 D47 -2.51406 0.01357 0.00000 0.15960 0.15500 -2.35906 Item Value Threshold Converged? Maximum Force 0.036555 0.000450 NO RMS Force 0.008249 0.000300 NO Maximum Displacement 0.238777 0.001800 NO RMS Displacement 0.040059 0.001200 NO Predicted change in Energy=-1.587097D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955549 -0.971211 -0.186552 2 6 0 -1.695323 -1.503704 0.107971 3 6 0 -0.602050 -0.646151 0.268312 4 6 0 -0.771537 0.741001 0.179021 5 6 0 -2.029313 1.268575 -0.124497 6 6 0 -3.119999 0.412880 -0.312586 7 1 0 -3.804127 -1.631571 -0.316698 8 1 0 -1.568224 -2.574402 0.208370 9 1 0 -2.164499 2.340108 -0.209388 10 1 0 -4.092871 0.823494 -0.552261 11 6 0 0.369112 1.682469 0.488777 12 1 0 0.515501 1.711536 1.573989 13 1 0 0.169878 2.684558 0.102498 14 6 0 0.761861 -1.185637 0.557582 15 1 0 0.978215 -1.071806 1.627805 16 1 0 0.831672 -2.254701 0.325768 17 8 0 1.611057 1.322432 -0.118496 18 16 0 1.892941 -0.286860 -0.537330 19 8 0 3.251126 -0.616509 -0.097888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399452 0.000000 3 C 2.418992 1.398696 0.000000 4 C 2.799147 2.428401 1.400318 0.000000 5 C 2.424542 2.801986 2.420239 1.397305 0.000000 6 C 1.399513 2.424844 2.792679 2.421697 1.398995 7 H 1.083097 2.154937 3.400969 3.882196 3.405548 8 H 2.156585 1.082879 2.157599 3.409907 3.884826 9 H 3.404572 3.885323 3.403996 2.156003 1.083358 10 H 2.155971 3.405877 3.875439 3.401888 2.153915 11 C 4.307140 3.815574 2.532633 1.511089 2.509951 12 H 4.727031 4.168300 2.917602 2.131746 3.091464 13 H 4.818350 4.584817 3.423009 2.160910 2.625448 14 C 3.797217 2.518148 1.494983 2.491295 3.778762 15 H 4.333187 3.105517 2.127590 2.906351 4.194422 16 H 4.031484 2.645209 2.155525 3.400888 4.560860 17 O 5.110707 4.355511 2.987103 2.470492 3.640774 18 S 4.909098 3.843535 2.646342 2.944333 4.239562 19 O 6.217434 5.029597 3.870652 4.254565 5.606896 6 7 8 9 10 6 C 0.000000 7 H 2.155883 0.000000 8 H 3.406355 2.482718 0.000000 9 H 2.153564 4.298155 4.968145 0.000000 10 H 1.082834 2.483186 4.300942 2.477156 0.000000 11 C 3.798412 5.389580 4.685386 2.709078 4.661640 12 H 4.296805 5.780160 4.957428 3.279929 5.152344 13 H 4.019466 5.881957 5.539754 2.380175 4.697159 14 C 4.287340 4.670276 2.734943 4.645718 5.369989 15 H 4.771244 5.192805 3.279777 4.989297 5.836160 16 H 4.810321 4.721407 2.423941 5.511415 5.873444 17 O 4.821602 6.171681 5.039839 3.911361 5.742115 18 S 5.066529 5.857774 4.215279 4.844721 6.087944 19 O 6.457319 7.131257 5.210880 6.171143 7.497623 11 12 13 14 15 11 C 0.000000 12 H 1.095426 0.000000 13 H 1.092286 1.797641 0.000000 14 C 2.895689 3.080160 3.941568 0.000000 15 H 3.042108 2.822055 4.134035 1.097790 0.000000 16 H 3.967598 4.170019 4.988397 1.096134 1.765223 17 O 1.428578 2.053327 1.995300 2.732878 3.030252 18 S 2.693178 3.216924 3.493946 1.812725 2.478038 19 O 3.733025 3.962147 4.520098 2.636282 2.889885 16 17 18 19 16 H 0.000000 17 O 3.687911 0.000000 18 S 2.396586 1.686625 0.000000 19 O 2.952442 2.539634 1.465075 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948379 -0.980911 -0.186299 2 6 0 -1.688537 -1.507891 0.119567 3 6 0 -0.599569 -0.645892 0.285269 4 6 0 -0.773305 0.740335 0.189986 5 6 0 -2.030612 1.262375 -0.124839 6 6 0 -3.116789 0.402150 -0.318276 7 1 0 -3.793592 -1.644742 -0.320624 8 1 0 -1.558397 -2.577782 0.224563 9 1 0 -2.168959 2.333124 -0.214391 10 1 0 -4.089270 0.808466 -0.566705 11 6 0 0.361605 1.686921 0.505173 12 1 0 0.499654 1.720169 1.591357 13 1 0 0.161745 2.686983 0.113994 14 6 0 0.764019 -1.179511 0.586692 15 1 0 0.971842 -1.061301 1.658129 16 1 0 0.839387 -2.249093 0.359046 17 8 0 1.609394 1.329291 -0.091451 18 16 0 1.900168 -0.280384 -0.502669 19 8 0 3.256144 -0.603683 -0.051836 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3427281 0.7059393 0.5728943 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8935244813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000837 0.000796 -0.002485 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.726301988661E-01 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003544698 0.001528418 0.000791431 2 6 -0.004889647 0.001985790 -0.003273790 3 6 0.007328790 -0.006079619 0.003951824 4 6 0.001749687 0.007314036 0.000568579 5 6 -0.004358885 -0.003062381 -0.000816779 6 6 0.002716990 -0.000823889 0.000577972 7 1 -0.002431322 -0.001944803 -0.000319717 8 1 0.000120170 -0.002825973 0.000078402 9 1 -0.000717124 0.003243976 -0.000433867 10 1 -0.002789601 0.001117852 -0.000591915 11 6 -0.002890645 -0.012051090 -0.003048491 12 1 0.003618311 0.001993363 0.007262948 13 1 0.001677139 0.008960090 -0.002391075 14 6 -0.016841285 0.005296310 -0.002057363 15 1 0.005029367 -0.000766304 0.003781255 16 1 0.002628567 -0.005498786 0.001795608 17 8 -0.006375805 0.006885824 0.001877146 18 16 0.015783900 -0.006731013 -0.008521875 19 8 -0.002903304 0.001458199 0.000769708 ------------------------------------------------------------------- Cartesian Forces: Max 0.016841285 RMS 0.005097099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008956800 RMS 0.002535346 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.70D-02 DEPred=-1.59D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 5.0454D-01 1.2767D+00 Trust test= 1.07D+00 RLast= 4.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00821 0.01069 0.01358 0.01513 0.01719 Eigenvalues --- 0.02057 0.02060 0.02061 0.02073 0.02077 Eigenvalues --- 0.02084 0.04607 0.06010 0.06741 0.07109 Eigenvalues --- 0.07225 0.09027 0.10591 0.11639 0.12211 Eigenvalues --- 0.15620 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.19983 0.21998 0.22337 0.22778 0.23248 Eigenvalues --- 0.24585 0.26651 0.27196 0.29424 0.34842 Eigenvalues --- 0.36684 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37361 0.38714 0.41007 Eigenvalues --- 0.41469 0.44038 0.45277 0.45470 0.46071 Eigenvalues --- 0.87585 RFO step: Lambda=-3.01086976D-03 EMin= 8.20957693D-03 Quartic linear search produced a step of 0.21986. Iteration 1 RMS(Cart)= 0.03401393 RMS(Int)= 0.00127944 Iteration 2 RMS(Cart)= 0.00107708 RMS(Int)= 0.00074190 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00074190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64458 -0.00089 -0.00046 -0.00250 -0.00296 2.64162 R2 2.64470 0.00024 -0.00094 0.00048 -0.00046 2.64423 R3 2.04676 0.00313 0.00544 0.00657 0.01201 2.05877 R4 2.64315 0.00407 -0.00061 0.01156 0.01095 2.65410 R5 2.04634 0.00282 0.00535 0.00561 0.01096 2.05731 R6 2.64622 0.00720 -0.00515 0.02204 0.01605 2.66227 R7 2.82511 -0.00132 -0.01360 0.00352 -0.01029 2.81482 R8 2.64052 0.00471 -0.00205 0.01438 0.01233 2.65286 R9 2.85554 0.00048 -0.02123 0.01415 -0.00767 2.84788 R10 2.64372 -0.00025 -0.00149 -0.00006 -0.00154 2.64217 R11 2.04725 0.00333 0.00555 0.00716 0.01271 2.05996 R12 2.04626 0.00306 0.00533 0.00642 0.01176 2.05801 R13 2.07006 0.00773 0.01056 0.01815 0.02871 2.09877 R14 2.06412 0.00876 0.00926 0.02235 0.03161 2.09573 R15 2.69962 -0.00143 -0.00970 0.00371 -0.00614 2.69348 R16 2.07452 0.00460 0.01155 0.00731 0.01886 2.09338 R17 2.07139 0.00515 0.01086 0.00956 0.02042 2.09181 R18 3.42555 0.00896 0.02589 0.01724 0.04393 3.46948 R19 3.18726 0.00741 0.01000 0.01845 0.02911 3.21637 R20 2.76859 -0.00279 -0.00188 -0.00274 -0.00462 2.76397 A1 2.09564 0.00129 0.00027 0.00357 0.00374 2.09938 A2 2.09304 -0.00070 -0.00029 -0.00205 -0.00229 2.09075 A3 2.09451 -0.00059 0.00003 -0.00152 -0.00145 2.09306 A4 2.08830 0.00095 -0.00076 0.00490 0.00401 2.09231 A5 2.09604 -0.00072 0.00008 -0.00406 -0.00395 2.09209 A6 2.09884 -0.00022 0.00069 -0.00081 -0.00009 2.09875 A7 2.10068 -0.00215 -0.00033 -0.00778 -0.00804 2.09263 A8 2.11068 0.00189 0.00127 0.00827 0.00977 2.12045 A9 2.07172 0.00026 -0.00094 -0.00029 -0.00161 2.07010 A10 2.09072 -0.00108 0.00219 -0.00291 -0.00063 2.09010 A11 2.10918 -0.00195 -0.00304 -0.01126 -0.01509 2.09409 A12 2.08147 0.00303 0.00063 0.01627 0.01709 2.09856 A13 2.09444 0.00030 -0.00089 0.00183 0.00085 2.09529 A14 2.09762 0.00019 0.00116 0.00109 0.00228 2.09990 A15 2.09111 -0.00049 -0.00027 -0.00287 -0.00311 2.08800 A16 2.09577 0.00070 -0.00042 0.00112 0.00061 2.09638 A17 2.09501 -0.00040 0.00050 -0.00117 -0.00065 2.09436 A18 2.09240 -0.00030 -0.00008 0.00008 0.00004 2.09244 A19 1.89704 0.00272 0.00932 0.02351 0.03315 1.93019 A20 1.94058 0.00275 0.00580 0.02054 0.02553 1.96611 A21 1.99553 0.00065 -0.00168 0.00183 -0.00036 1.99516 A22 1.92877 -0.00167 0.00120 -0.01691 -0.01694 1.91183 A23 1.88771 -0.00236 -0.00319 -0.01464 -0.01837 1.86934 A24 1.81260 -0.00253 -0.01182 -0.01791 -0.02900 1.78360 A25 1.90818 0.00112 -0.00341 0.02290 0.01997 1.92815 A26 1.94887 0.00204 0.00268 0.02920 0.03119 1.98006 A27 1.84779 0.00247 0.00131 0.02218 0.02366 1.87145 A28 1.86999 -0.00144 -0.00685 -0.02345 -0.03103 1.83897 A29 1.99815 -0.00233 0.01020 -0.04686 -0.03731 1.96084 A30 1.89240 -0.00175 -0.00356 -0.00216 -0.00653 1.88587 A31 2.08441 0.00398 0.01247 0.01965 0.03246 2.11687 A32 1.79139 -0.00551 -0.02852 -0.01173 -0.04077 1.75062 A33 1.86054 0.00053 -0.01729 0.00881 -0.01133 1.84921 A34 1.87040 0.00100 -0.01054 0.00212 -0.01296 1.85744 D1 -0.00582 0.00010 0.00000 0.01168 0.01187 0.00605 D2 3.13854 0.00013 -0.00021 0.00061 0.00060 3.13914 D3 3.13606 0.00004 0.00033 0.00986 0.01025 -3.13687 D4 -0.00277 0.00007 0.00012 -0.00122 -0.00101 -0.00378 D5 -0.01689 -0.00008 0.00034 0.00459 0.00495 -0.01194 D6 3.12873 -0.00002 0.00067 -0.00379 -0.00321 3.12552 D7 3.12441 -0.00002 0.00002 0.00642 0.00656 3.13098 D8 -0.01315 0.00004 0.00035 -0.00196 -0.00159 -0.01475 D9 0.03657 -0.00009 -0.00089 -0.02289 -0.02379 0.01278 D10 -3.12114 0.00009 -0.00167 -0.00789 -0.00926 -3.13040 D11 -3.10779 -0.00012 -0.00068 -0.01180 -0.01249 -3.12028 D12 0.01768 0.00007 -0.00146 0.00320 0.00204 0.01972 D13 -0.04451 0.00002 0.00137 0.01762 0.01882 -0.02569 D14 3.03188 0.00000 -0.00339 0.05585 0.05227 3.08416 D15 3.11285 -0.00018 0.00212 0.00287 0.00460 3.11745 D16 -0.09394 -0.00019 -0.00264 0.04110 0.03806 -0.05589 D17 -1.76880 -0.00184 -0.00378 -0.06816 -0.07182 -1.84062 D18 0.29745 -0.00165 -0.01284 -0.06461 -0.07769 0.21976 D19 2.35359 -0.00119 -0.01492 -0.03841 -0.05308 2.30051 D20 1.35694 -0.00169 -0.00455 -0.05347 -0.05753 1.29940 D21 -2.86000 -0.00149 -0.01361 -0.04992 -0.06340 -2.92341 D22 -0.80386 -0.00103 -0.01568 -0.02373 -0.03879 -0.84266 D23 0.02158 0.00011 -0.00105 -0.00083 -0.00172 0.01987 D24 -3.12603 0.00001 -0.00155 0.00795 0.00657 -3.11946 D25 -3.05585 0.00031 0.00373 -0.03744 -0.03405 -3.08990 D26 0.07973 0.00020 0.00323 -0.02865 -0.02577 0.05396 D27 -1.30020 0.00068 0.00870 -0.01067 -0.00230 -1.30250 D28 2.85613 -0.00081 -0.00191 -0.01835 -0.02134 2.83479 D29 0.81053 0.00007 0.01026 -0.01109 -0.00176 0.80877 D30 1.77653 0.00051 0.00400 0.02666 0.03066 1.80719 D31 -0.35032 -0.00097 -0.00661 0.01898 0.01162 -0.33871 D32 -2.39592 -0.00010 0.00557 0.02624 0.03120 -2.36472 D33 0.00897 -0.00006 0.00022 -0.01014 -0.01007 -0.00111 D34 -3.13664 -0.00012 -0.00011 -0.00178 -0.00193 -3.13857 D35 -3.12663 0.00004 0.00072 -0.01891 -0.01832 3.13823 D36 0.01094 -0.00002 0.00039 -0.01054 -0.01018 0.00077 D37 -0.42898 -0.00037 0.00016 -0.05481 -0.05579 -0.48477 D38 1.68691 0.00182 0.00868 -0.03418 -0.02706 1.65985 D39 -2.54672 -0.00241 0.00224 -0.06901 -0.06740 -2.61412 D40 0.99814 -0.00088 0.01129 -0.03470 -0.02377 0.97437 D41 2.96142 -0.00188 -0.02516 -0.03401 -0.05779 2.90363 D42 -1.10508 -0.00261 0.00878 -0.05076 -0.04222 -1.14730 D43 0.85820 -0.00360 -0.02768 -0.05007 -0.07623 0.78197 D44 3.09164 0.00196 0.01333 0.01065 0.02307 3.11471 D45 -1.22827 0.00097 -0.02313 0.01135 -0.01094 -1.23921 D46 -0.40309 0.00103 -0.00669 0.07108 0.06485 -0.33824 D47 -2.35906 0.00241 0.03408 0.06550 0.09800 -2.26107 Item Value Threshold Converged? Maximum Force 0.008957 0.000450 NO RMS Force 0.002535 0.000300 NO Maximum Displacement 0.125010 0.001800 NO RMS Displacement 0.034041 0.001200 NO Predicted change in Energy=-2.369606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963846 -0.971857 -0.203177 2 6 0 -1.703206 -1.505692 0.079479 3 6 0 -0.607824 -0.648370 0.273702 4 6 0 -0.786203 0.747070 0.198333 5 6 0 -2.053094 1.272289 -0.101458 6 6 0 -3.137996 0.413104 -0.300684 7 1 0 -3.813423 -1.638043 -0.349208 8 1 0 -1.575887 -2.584186 0.156069 9 1 0 -2.196933 2.349805 -0.182399 10 1 0 -4.119039 0.823303 -0.535909 11 6 0 0.371092 1.670529 0.479470 12 1 0 0.581654 1.712368 1.569144 13 1 0 0.201786 2.696795 0.094732 14 6 0 0.753759 -1.178758 0.562668 15 1 0 1.009400 -1.029163 1.630104 16 1 0 0.848463 -2.267755 0.388221 17 8 0 1.586182 1.302764 -0.168498 18 16 0 1.922357 -0.318620 -0.562202 19 8 0 3.260626 -0.601080 -0.043994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397887 0.000000 3 C 2.425469 1.404488 0.000000 4 C 2.803221 2.435150 1.408812 0.000000 5 C 2.424047 2.805769 2.432793 1.403832 0.000000 6 C 1.399268 2.425886 2.803287 2.427237 1.398177 7 H 1.089454 2.157384 3.412234 3.892638 3.410304 8 H 2.157567 1.088681 2.167572 3.423836 3.894412 9 H 3.409109 3.895793 3.423792 2.168842 1.090084 10 H 2.160504 3.411622 3.892290 3.413608 2.158347 11 C 4.309295 3.814589 2.525451 1.507032 2.524431 12 H 4.787144 4.218482 2.943825 2.163782 3.150631 13 H 4.854790 4.614123 3.446393 2.188215 2.674359 14 C 3.801305 2.525280 1.489537 2.492596 3.785119 15 H 4.376173 3.160657 2.144817 2.903301 4.204029 16 H 4.069743 2.680872 2.180893 3.434728 4.603339 17 O 5.087028 4.332319 2.969195 2.464055 3.640021 18 S 4.942732 3.868540 2.685011 3.008389 4.306679 19 O 6.237538 5.047098 3.881762 4.272360 5.634576 6 7 8 9 10 6 C 0.000000 7 H 2.160038 0.000000 8 H 3.410654 2.481343 0.000000 9 H 2.156479 4.306252 4.984429 0.000000 10 H 1.089055 2.487264 4.307835 2.479853 0.000000 11 C 3.808340 5.398474 4.690193 2.737561 4.680819 12 H 4.361207 5.849959 5.011201 3.345858 5.226681 13 H 4.065186 5.925354 5.572491 2.439478 4.751548 14 C 4.292454 4.679916 2.750964 4.659664 5.381383 15 H 4.796766 5.248622 3.357765 4.998316 5.867208 16 H 4.853189 4.761672 2.455910 5.560747 5.923236 17 O 4.809035 6.151157 5.021195 3.925359 5.737109 18 S 5.119666 5.889433 4.229233 4.922732 6.148426 19 O 6.483581 7.156160 5.231118 6.205790 7.531953 11 12 13 14 15 11 C 0.000000 12 H 1.110619 0.000000 13 H 1.109014 1.813088 0.000000 14 C 2.876072 3.066141 3.942532 0.000000 15 H 3.003286 2.775369 4.110033 1.107768 0.000000 16 H 3.968159 4.160185 5.015086 1.106939 1.761330 17 O 1.425326 2.048475 1.982212 2.717624 3.000921 18 S 2.729141 3.234969 3.533363 1.835971 2.478823 19 O 3.712631 3.889878 4.500193 2.643129 2.837935 16 17 18 19 16 H 0.000000 17 O 3.688193 0.000000 18 S 2.419851 1.702028 0.000000 19 O 2.963637 2.538482 1.462631 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950917 -0.990573 -0.196282 2 6 0 -1.687968 -1.512109 0.098759 3 6 0 -0.601242 -0.644474 0.295802 4 6 0 -0.790719 0.748944 0.210747 5 6 0 -2.059721 1.261709 -0.101422 6 6 0 -3.135913 0.392271 -0.303379 7 1 0 -3.793803 -1.664730 -0.344493 8 1 0 -1.552206 -2.589020 0.182757 9 1 0 -2.211961 2.337479 -0.189884 10 1 0 -4.118598 0.792807 -0.548210 11 6 0 0.356725 1.683749 0.494754 12 1 0 0.558927 1.733838 1.585662 13 1 0 0.181677 2.706249 0.102630 14 6 0 0.762568 -1.161678 0.597867 15 1 0 1.009110 -1.003591 1.666219 16 1 0 0.867646 -2.250859 0.430665 17 8 0 1.579567 1.322355 -0.142118 18 16 0 1.932160 -0.298462 -0.523607 19 8 0 3.268904 -0.566582 0.006029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3410012 0.6976195 0.5684293 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1935996944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002946 0.000069 -0.002038 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.751027572788E-01 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001370025 -0.000471572 0.000292812 2 6 -0.000050361 0.001996628 -0.000532704 3 6 0.002715528 -0.001638148 0.001098194 4 6 -0.001166961 0.002465978 -0.000389970 5 6 0.001414234 -0.002345617 0.000255304 6 6 0.001144111 0.000737532 -0.000132895 7 1 0.000016835 0.000035107 -0.000027834 8 1 0.000336752 0.000403366 -0.000220838 9 1 0.000498915 -0.000430926 0.000389454 10 1 0.000103273 -0.000078885 0.000281337 11 6 -0.000872550 -0.003628701 0.001716079 12 1 -0.000385845 0.000323033 0.000013528 13 1 -0.000190611 0.000942259 0.000412134 14 6 -0.006588352 0.000537827 -0.003091332 15 1 0.002046325 0.000043643 -0.000811206 16 1 -0.000521692 0.001082002 0.001267486 17 8 -0.001771398 0.000407171 -0.004406683 18 16 0.003363385 -0.000442705 0.004372602 19 8 -0.001461611 0.000062009 -0.000485469 ------------------------------------------------------------------- Cartesian Forces: Max 0.006588352 RMS 0.001731342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004725100 RMS 0.000908164 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.47D-03 DEPred=-2.37D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 8.4853D-01 8.7888D-01 Trust test= 1.04D+00 RLast= 2.93D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00775 0.01064 0.01230 0.01451 0.01698 Eigenvalues --- 0.02058 0.02060 0.02061 0.02073 0.02079 Eigenvalues --- 0.02084 0.04333 0.06060 0.06751 0.07002 Eigenvalues --- 0.07268 0.08955 0.10858 0.12047 0.12258 Eigenvalues --- 0.15118 0.16000 0.16000 0.16000 0.16037 Eigenvalues --- 0.19984 0.22000 0.22311 0.22558 0.23336 Eigenvalues --- 0.24608 0.26631 0.27273 0.30639 0.36003 Eigenvalues --- 0.36601 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37276 0.37505 0.38740 0.41063 Eigenvalues --- 0.41657 0.44023 0.45266 0.45487 0.49534 Eigenvalues --- 0.87477 RFO step: Lambda=-1.06536601D-03 EMin= 7.74925952D-03 Quartic linear search produced a step of 0.18373. Iteration 1 RMS(Cart)= 0.03033327 RMS(Int)= 0.00084983 Iteration 2 RMS(Cart)= 0.00095445 RMS(Int)= 0.00031681 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00031681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64162 -0.00181 -0.00054 -0.00438 -0.00490 2.63672 R2 2.64423 -0.00052 -0.00008 -0.00094 -0.00097 2.64327 R3 2.05877 -0.00003 0.00221 0.00058 0.00279 2.06156 R4 2.65410 -0.00225 0.00201 -0.00547 -0.00350 2.65060 R5 2.05731 -0.00038 0.00201 -0.00054 0.00148 2.05879 R6 2.66227 -0.00104 0.00295 -0.00458 -0.00175 2.66052 R7 2.81482 -0.00473 -0.00189 -0.01911 -0.02098 2.79384 R8 2.65286 -0.00348 0.00227 -0.00898 -0.00673 2.64612 R9 2.84788 -0.00262 -0.00141 -0.01568 -0.01717 2.83071 R10 2.64217 -0.00159 -0.00028 -0.00411 -0.00435 2.63782 R11 2.05996 -0.00052 0.00234 -0.00092 0.00142 2.06138 R12 2.05801 -0.00018 0.00216 0.00009 0.00225 2.06027 R13 2.09877 -0.00005 0.00527 0.00136 0.00663 2.10540 R14 2.09573 0.00076 0.00581 0.00392 0.00973 2.10546 R15 2.69348 0.00051 -0.00113 0.00104 -0.00029 2.69319 R16 2.09338 -0.00030 0.00346 0.00026 0.00372 2.09710 R17 2.09181 -0.00131 0.00375 -0.00286 0.00089 2.09270 R18 3.46948 -0.00088 0.00807 0.00054 0.00887 3.47835 R19 3.21637 -0.00031 0.00535 0.00252 0.00785 3.22422 R20 2.76397 -0.00152 -0.00085 -0.00228 -0.00313 2.76084 A1 2.09938 -0.00043 0.00069 -0.00128 -0.00061 2.09877 A2 2.09075 0.00024 -0.00042 0.00079 0.00037 2.09112 A3 2.09306 0.00019 -0.00027 0.00049 0.00024 2.09329 A4 2.09231 0.00026 0.00074 0.00118 0.00180 2.09411 A5 2.09209 0.00021 -0.00073 0.00183 0.00115 2.09325 A6 2.09875 -0.00048 -0.00002 -0.00301 -0.00298 2.09577 A7 2.09263 -0.00006 -0.00148 -0.00083 -0.00230 2.09034 A8 2.12045 -0.00044 0.00179 0.00081 0.00290 2.12335 A9 2.07010 0.00050 -0.00030 0.00002 -0.00061 2.06949 A10 2.09010 0.00005 -0.00012 0.00138 0.00125 2.09135 A11 2.09409 0.00024 -0.00277 -0.00491 -0.00819 2.08590 A12 2.09856 -0.00029 0.00314 0.00395 0.00734 2.10589 A13 2.09529 0.00047 0.00016 0.00110 0.00116 2.09645 A14 2.09990 -0.00075 0.00042 -0.00416 -0.00370 2.09619 A15 2.08800 0.00028 -0.00057 0.00307 0.00254 2.09054 A16 2.09638 -0.00029 0.00011 -0.00120 -0.00109 2.09529 A17 2.09436 0.00012 -0.00012 0.00044 0.00032 2.09468 A18 2.09244 0.00017 0.00001 0.00077 0.00077 2.09321 A19 1.93019 0.00027 0.00609 0.00680 0.01325 1.94344 A20 1.96611 -0.00029 0.00469 -0.00228 0.00238 1.96849 A21 1.99516 -0.00016 -0.00007 -0.00729 -0.00837 1.98679 A22 1.91183 -0.00042 -0.00311 -0.00626 -0.00961 1.90222 A23 1.86934 0.00042 -0.00337 0.00804 0.00466 1.87401 A24 1.78360 0.00017 -0.00533 0.00070 -0.00398 1.77962 A25 1.92815 0.00097 0.00367 0.00992 0.01386 1.94201 A26 1.98006 -0.00015 0.00573 0.00347 0.00906 1.98912 A27 1.87145 0.00066 0.00435 0.00841 0.01231 1.88376 A28 1.83897 -0.00032 -0.00570 -0.00805 -0.01404 1.82492 A29 1.96084 -0.00166 -0.00686 -0.02481 -0.03180 1.92904 A30 1.88587 0.00040 -0.00120 0.01001 0.00867 1.89454 A31 2.11687 -0.00073 0.00596 -0.00124 0.00287 2.11974 A32 1.75062 0.00010 -0.00749 0.00248 -0.00622 1.74440 A33 1.84921 0.00059 -0.00208 0.00444 0.00228 1.85149 A34 1.85744 0.00076 -0.00238 0.00629 0.00401 1.86145 D1 0.00605 -0.00005 0.00218 0.00044 0.00271 0.00876 D2 3.13914 0.00003 0.00011 -0.00061 -0.00041 3.13873 D3 -3.13687 0.00001 0.00188 0.00403 0.00595 -3.13093 D4 -0.00378 0.00009 -0.00019 0.00298 0.00283 -0.00095 D5 -0.01194 0.00008 0.00091 0.00796 0.00887 -0.00308 D6 3.12552 0.00020 -0.00059 0.00902 0.00837 3.13389 D7 3.13098 0.00002 0.00121 0.00436 0.00562 3.13660 D8 -0.01475 0.00013 -0.00029 0.00542 0.00513 -0.00962 D9 0.01278 -0.00008 -0.00437 -0.01308 -0.01747 -0.00469 D10 -3.13040 -0.00012 -0.00170 -0.01191 -0.01346 3.13932 D11 -3.12028 -0.00016 -0.00230 -0.01205 -0.01436 -3.13465 D12 0.01972 -0.00020 0.00037 -0.01088 -0.01036 0.00936 D13 -0.02569 0.00017 0.00346 0.01730 0.02068 -0.00501 D14 3.08416 0.00005 0.00960 0.03245 0.04201 3.12617 D15 3.11745 0.00020 0.00084 0.01617 0.01679 3.13424 D16 -0.05589 0.00009 0.00699 0.03131 0.03813 -0.01776 D17 -1.84062 -0.00098 -0.01320 -0.04268 -0.05589 -1.89650 D18 0.21976 -0.00081 -0.01427 -0.04379 -0.05812 0.16164 D19 2.30051 0.00004 -0.00975 -0.02364 -0.03315 2.26736 D20 1.29940 -0.00102 -0.01057 -0.04153 -0.05193 1.24747 D21 -2.92341 -0.00085 -0.01165 -0.04264 -0.05416 -2.97757 D22 -0.84266 0.00000 -0.00713 -0.02249 -0.02919 -0.87185 D23 0.01987 -0.00013 -0.00032 -0.00895 -0.00916 0.01070 D24 -3.11946 -0.00023 0.00121 -0.00886 -0.00755 -3.12700 D25 -3.08990 -0.00003 -0.00626 -0.02398 -0.03046 -3.12036 D26 0.05396 -0.00013 -0.00473 -0.02388 -0.02884 0.02512 D27 -1.30250 -0.00025 -0.00042 0.01114 0.01055 -1.29195 D28 2.83479 0.00029 -0.00392 0.01589 0.01147 2.84626 D29 0.80877 0.00039 -0.00032 0.02159 0.02065 0.82942 D30 1.80719 -0.00036 0.00563 0.02631 0.03196 1.83915 D31 -0.33871 0.00019 0.00213 0.03106 0.03287 -0.30583 D32 -2.36472 0.00029 0.00573 0.03677 0.04205 -2.32267 D33 -0.00111 0.00001 -0.00185 -0.00364 -0.00558 -0.00669 D34 -3.13857 -0.00011 -0.00035 -0.00470 -0.00509 3.13953 D35 3.13823 0.00010 -0.00337 -0.00374 -0.00720 3.13103 D36 0.00077 -0.00001 -0.00187 -0.00481 -0.00671 -0.00594 D37 -0.48477 -0.00107 -0.01025 -0.08879 -0.09938 -0.58415 D38 1.65985 -0.00052 -0.00497 -0.07897 -0.08453 1.57532 D39 -2.61412 -0.00075 -0.01238 -0.08256 -0.09522 -2.70933 D40 0.97437 -0.00098 -0.00437 -0.03607 -0.04051 0.93385 D41 2.90363 0.00005 -0.01062 -0.02699 -0.03782 2.86581 D42 -1.14730 -0.00161 -0.00776 -0.03878 -0.04620 -1.19350 D43 0.78197 -0.00058 -0.01401 -0.02971 -0.04351 0.73846 D44 3.11471 -0.00054 0.00424 -0.02121 -0.01695 3.09777 D45 -1.23921 0.00049 -0.00201 -0.01213 -0.01425 -1.25346 D46 -0.33824 0.00182 0.01191 0.09040 0.10193 -0.23631 D47 -2.26107 0.00091 0.01801 0.08274 0.10063 -2.16043 Item Value Threshold Converged? Maximum Force 0.004725 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.141721 0.001800 NO RMS Displacement 0.030333 0.001200 NO Predicted change in Energy=-6.135385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959716 -0.970692 -0.219696 2 6 0 -1.699767 -1.502996 0.056035 3 6 0 -0.609961 -0.647526 0.274864 4 6 0 -0.791887 0.747023 0.209501 5 6 0 -2.057701 1.271444 -0.079374 6 6 0 -3.139522 0.414705 -0.289434 7 1 0 -3.807469 -1.638439 -0.379566 8 1 0 -1.566116 -2.582791 0.111791 9 1 0 -2.200843 2.350877 -0.144582 10 1 0 -4.124177 0.826341 -0.512250 11 6 0 0.371522 1.655693 0.463763 12 1 0 0.629525 1.690930 1.547035 13 1 0 0.196111 2.693709 0.098917 14 6 0 0.740150 -1.171310 0.572556 15 1 0 1.018498 -0.988445 1.631139 16 1 0 0.835784 -2.267168 0.444857 17 8 0 1.553456 1.289710 -0.243493 18 16 0 1.931616 -0.343598 -0.560292 19 8 0 3.258369 -0.582963 0.002626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395294 0.000000 3 C 2.422886 1.402638 0.000000 4 C 2.798971 2.431129 1.407884 0.000000 5 C 2.420846 2.800709 2.429790 1.400268 0.000000 6 C 1.398757 2.422772 2.800973 2.422966 1.395874 7 H 1.090930 2.156502 3.410901 3.889880 3.408698 8 H 2.156587 1.089463 2.164735 3.420036 3.890158 9 H 3.407983 3.891486 3.420126 2.163996 1.090833 10 H 2.161223 3.409769 3.891214 3.410480 2.157735 11 C 4.296762 3.799185 2.510739 1.497949 2.518685 12 H 4.805021 4.224908 2.936515 2.168034 3.168968 13 H 4.846503 4.605271 3.441592 2.185853 2.671010 14 C 3.789052 2.515950 1.478435 2.481723 3.770945 15 H 4.387720 3.183501 2.146529 2.882776 4.182816 16 H 4.065501 2.676594 2.177685 3.433664 4.600961 17 O 5.047644 4.297952 2.949907 2.449561 3.614931 18 S 4.943115 3.861478 2.692484 3.033069 4.330623 19 O 6.234127 5.043057 3.878435 4.268048 5.630821 6 7 8 9 10 6 C 0.000000 7 H 2.160943 0.000000 8 H 3.409043 2.481310 0.000000 9 H 2.156585 4.307099 4.980932 0.000000 10 H 1.090246 2.488583 4.307585 2.481653 0.000000 11 C 3.799315 5.387623 4.673658 2.733208 4.674584 12 H 4.382589 5.872257 5.014525 3.362749 5.252223 13 H 4.058463 5.918201 5.563008 2.433560 4.746101 14 C 4.279057 4.669645 2.742889 4.644301 5.369273 15 H 4.790257 5.268338 3.395671 4.966731 5.859579 16 H 4.851256 4.757601 2.445337 5.558316 5.923433 17 O 4.774075 6.109999 4.985401 3.902643 5.702846 18 S 5.134670 5.886117 4.207114 4.950781 6.167957 19 O 6.481794 7.154451 5.223685 6.199361 7.533473 11 12 13 14 15 11 C 0.000000 12 H 1.114130 0.000000 13 H 1.114162 1.813962 0.000000 14 C 2.853011 3.025602 3.931753 0.000000 15 H 2.961894 2.708768 4.072135 1.109737 0.000000 16 H 3.950283 4.113864 5.013895 1.107409 1.753790 17 O 1.425175 2.054414 1.982635 2.717356 2.998403 18 S 2.734913 3.205554 3.559742 1.840664 2.460078 19 O 3.682135 3.803500 4.485897 2.648094 2.798838 16 17 18 19 16 H 0.000000 17 O 3.693272 0.000000 18 S 2.431315 1.706183 0.000000 19 O 2.983460 2.544446 1.460974 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.941320 -0.994600 -0.211073 2 6 0 -1.676988 -1.511397 0.073937 3 6 0 -0.598667 -0.642657 0.297343 4 6 0 -0.796488 0.749493 0.227187 5 6 0 -2.066511 1.258304 -0.070982 6 6 0 -3.136887 0.388413 -0.285567 7 1 0 -3.780178 -1.672642 -0.374498 8 1 0 -1.531061 -2.589405 0.133359 9 1 0 -2.221863 2.335815 -0.139915 10 1 0 -4.124870 0.787911 -0.515623 11 6 0 0.354583 1.672381 0.486347 12 1 0 0.605335 1.713399 1.571118 13 1 0 0.169334 2.707336 0.117690 14 6 0 0.755581 -1.149822 0.604856 15 1 0 1.025103 -0.961011 1.664678 16 1 0 0.864836 -2.244805 0.480631 17 8 0 1.545147 1.318475 -0.212532 18 16 0 1.944384 -0.311091 -0.522674 19 8 0 3.270278 -0.533454 0.049166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3546568 0.6981460 0.5699504 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5401813804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001526 -0.000031 -0.001493 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.759390314535E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001408583 -0.000889750 -0.000122489 2 6 0.000089266 -0.001253552 0.000252836 3 6 -0.000693494 -0.000410174 -0.000061459 4 6 -0.001589559 0.000102942 -0.000888092 5 6 -0.000100015 0.001061142 -0.000268508 6 6 -0.001521147 0.000486110 -0.000529729 7 1 0.000494831 0.000485735 -0.000062959 8 1 0.000053986 0.000505519 -0.000188869 9 1 0.000132415 -0.000543328 0.000268413 10 1 0.000587243 -0.000329031 0.000265204 11 6 0.003342042 0.002936967 0.004168526 12 1 -0.001024522 -0.000106551 -0.001568940 13 1 0.000271714 -0.001004605 0.000956491 14 6 0.002838496 -0.002173937 -0.000847947 15 1 0.000408493 -0.000097358 -0.000362881 16 1 -0.000639070 0.001459630 0.000165579 17 8 -0.000958903 -0.001994896 -0.005363248 18 16 0.000614701 0.002422574 0.004010998 19 8 -0.000897894 -0.000657438 0.000177073 ------------------------------------------------------------------- Cartesian Forces: Max 0.005363248 RMS 0.001512960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002748023 RMS 0.000697211 Search for a local minimum. Step number 4 out of a maximum of 111 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 2 3 4 DE= -8.36D-04 DEPred=-6.14D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 1.4270D+00 8.6610D-01 Trust test= 1.36D+00 RLast= 2.89D-01 DXMaxT set to 8.66D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00381 0.00961 0.01153 0.01439 0.01712 Eigenvalues --- 0.02057 0.02059 0.02061 0.02075 0.02079 Eigenvalues --- 0.02083 0.04240 0.06209 0.06753 0.06948 Eigenvalues --- 0.07496 0.09491 0.10925 0.12161 0.12227 Eigenvalues --- 0.14989 0.15999 0.15999 0.16001 0.16029 Eigenvalues --- 0.20211 0.22000 0.22334 0.22944 0.23625 Eigenvalues --- 0.24615 0.27069 0.29518 0.33228 0.36436 Eigenvalues --- 0.36895 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.37408 0.38096 0.39909 0.41189 Eigenvalues --- 0.41849 0.44020 0.45336 0.45519 0.55714 Eigenvalues --- 0.87373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.52334883D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.72017 -0.72017 Iteration 1 RMS(Cart)= 0.05308471 RMS(Int)= 0.00412533 Iteration 2 RMS(Cart)= 0.00431989 RMS(Int)= 0.00147018 Iteration 3 RMS(Cart)= 0.00003175 RMS(Int)= 0.00146983 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00146983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63672 0.00106 -0.00353 0.00289 -0.00046 2.63626 R2 2.64327 0.00072 -0.00070 0.00258 0.00223 2.64549 R3 2.06156 -0.00067 0.00201 0.00007 0.00207 2.06363 R4 2.65060 0.00095 -0.00252 0.00495 0.00227 2.65287 R5 2.05879 -0.00050 0.00106 0.00046 0.00152 2.06031 R6 2.66052 0.00136 -0.00126 0.00703 0.00578 2.66630 R7 2.79384 0.00175 -0.01511 0.00611 -0.00857 2.78526 R8 2.64612 0.00078 -0.00485 0.00391 -0.00111 2.64502 R9 2.83071 0.00275 -0.01236 0.00891 -0.00358 2.82713 R10 2.63782 0.00105 -0.00314 0.00290 -0.00007 2.63775 R11 2.06138 -0.00057 0.00102 0.00050 0.00152 2.06289 R12 2.06027 -0.00071 0.00162 -0.00021 0.00141 2.06167 R13 2.10540 -0.00177 0.00478 -0.00077 0.00401 2.10941 R14 2.10546 -0.00129 0.00701 0.00208 0.00908 2.11455 R15 2.69319 0.00131 -0.00021 0.00177 0.00050 2.69369 R16 2.09710 -0.00026 0.00268 0.00381 0.00649 2.10359 R17 2.09270 -0.00152 0.00064 -0.00183 -0.00119 2.09151 R18 3.47835 -0.00149 0.00639 0.00569 0.01290 3.49125 R19 3.22422 -0.00172 0.00565 0.00011 0.00523 3.22945 R20 2.76084 -0.00064 -0.00226 -0.00255 -0.00480 2.75604 A1 2.09877 -0.00006 -0.00044 0.00055 0.00019 2.09896 A2 2.09112 0.00013 0.00027 0.00067 0.00090 2.09202 A3 2.09329 -0.00007 0.00017 -0.00122 -0.00109 2.09220 A4 2.09411 0.00010 0.00130 0.00142 0.00228 2.09639 A5 2.09325 0.00003 0.00083 -0.00003 0.00102 2.09427 A6 2.09577 -0.00013 -0.00215 -0.00137 -0.00330 2.09247 A7 2.09034 -0.00005 -0.00165 -0.00272 -0.00431 2.08603 A8 2.12335 0.00020 0.00209 0.00447 0.00806 2.13142 A9 2.06949 -0.00015 -0.00044 -0.00174 -0.00375 2.06574 A10 2.09135 -0.00020 0.00090 0.00046 0.00153 2.09288 A11 2.08590 -0.00013 -0.00590 -0.01033 -0.01871 2.06719 A12 2.10589 0.00033 0.00528 0.01003 0.01700 2.12290 A13 2.09645 0.00021 0.00084 0.00058 0.00097 2.09742 A14 2.09619 -0.00021 -0.00267 -0.00117 -0.00362 2.09258 A15 2.09054 0.00001 0.00183 0.00059 0.00264 2.09318 A16 2.09529 0.00000 -0.00079 -0.00024 -0.00096 2.09433 A17 2.09468 -0.00007 0.00023 -0.00066 -0.00047 2.09421 A18 2.09321 0.00007 0.00056 0.00091 0.00143 2.09464 A19 1.94344 0.00016 0.00954 0.01130 0.02206 1.96550 A20 1.96849 -0.00012 0.00172 0.00593 0.00846 1.97695 A21 1.98679 -0.00089 -0.00603 -0.01846 -0.02935 1.95744 A22 1.90222 -0.00025 -0.00692 -0.00648 -0.01382 1.88840 A23 1.87401 0.00071 0.00336 0.01022 0.01423 1.88824 A24 1.77962 0.00045 -0.00287 -0.00351 -0.00368 1.77594 A25 1.94201 0.00045 0.00998 0.00561 0.01612 1.95813 A26 1.98912 -0.00033 0.00652 0.00318 0.01004 1.99916 A27 1.88376 -0.00025 0.00886 0.01187 0.01859 1.90235 A28 1.82492 -0.00002 -0.01011 -0.00972 -0.02023 1.80469 A29 1.92904 -0.00047 -0.02290 -0.01724 -0.04008 1.88896 A30 1.89454 0.00061 0.00624 0.00477 0.01155 1.90609 A31 2.11974 -0.00010 0.00207 0.00022 -0.00744 2.11230 A32 1.74440 0.00167 -0.00448 0.00908 -0.00162 1.74278 A33 1.85149 -0.00081 0.00164 -0.00672 -0.00474 1.84675 A34 1.86145 0.00049 0.00289 0.01044 0.01490 1.87635 D1 0.00876 -0.00001 0.00195 -0.00118 0.00103 0.00979 D2 3.13873 0.00007 -0.00030 0.00105 0.00105 3.13978 D3 -3.13093 -0.00006 0.00428 -0.00241 0.00194 -3.12899 D4 -0.00095 0.00003 0.00204 -0.00018 0.00195 0.00100 D5 -0.00308 0.00006 0.00638 0.00785 0.01420 0.01112 D6 3.13389 0.00008 0.00603 0.00772 0.01355 -3.13575 D7 3.13660 0.00011 0.00405 0.00909 0.01330 -3.13328 D8 -0.00962 0.00012 0.00369 0.00896 0.01265 0.00303 D9 -0.00469 -0.00008 -0.01258 -0.01015 -0.02278 -0.02746 D10 3.13932 0.00003 -0.00970 -0.01539 -0.02456 3.11476 D11 -3.13465 -0.00017 -0.01035 -0.01239 -0.02282 3.12572 D12 0.00936 -0.00006 -0.00746 -0.01763 -0.02461 -0.01525 D13 -0.00501 0.00012 0.01489 0.01486 0.02948 0.02446 D14 3.12617 0.00023 0.03026 0.03196 0.06216 -3.09486 D15 3.13424 0.00002 0.01209 0.01994 0.03121 -3.11774 D16 -0.01776 0.00013 0.02746 0.03704 0.06389 0.04613 D17 -1.89650 -0.00011 -0.04025 -0.02216 -0.06267 -1.95918 D18 0.16164 -0.00004 -0.04185 -0.02853 -0.07039 0.09126 D19 2.26736 0.00036 -0.02387 -0.01204 -0.03515 2.23221 D20 1.24747 -0.00001 -0.03740 -0.02733 -0.06443 1.18304 D21 -2.97757 0.00007 -0.03900 -0.03371 -0.07215 -3.04971 D22 -0.87185 0.00046 -0.02102 -0.01722 -0.03691 -0.90876 D23 0.01070 -0.00007 -0.00660 -0.00825 -0.01447 -0.00376 D24 -3.12700 -0.00012 -0.00543 -0.00901 -0.01410 -3.14110 D25 -3.12036 -0.00017 -0.02194 -0.02543 -0.04800 3.11483 D26 0.02512 -0.00023 -0.02077 -0.02618 -0.04763 -0.02251 D27 -1.29195 -0.00037 0.00760 0.02597 0.03333 -1.25862 D28 2.84626 -0.00008 0.00826 0.02159 0.02826 2.87451 D29 0.82942 0.00003 0.01487 0.03450 0.04690 0.87631 D30 1.83915 -0.00027 0.02301 0.04315 0.06650 1.90565 D31 -0.30583 0.00002 0.02367 0.03877 0.06143 -0.24440 D32 -2.32267 0.00014 0.03028 0.05168 0.08007 -2.24261 D33 -0.00669 -0.00003 -0.00402 -0.00309 -0.00739 -0.01408 D34 3.13953 -0.00004 -0.00366 -0.00295 -0.00674 3.13279 D35 3.13103 0.00003 -0.00519 -0.00234 -0.00777 3.12325 D36 -0.00594 0.00001 -0.00483 -0.00220 -0.00712 -0.01306 D37 -0.58415 -0.00129 -0.07157 -0.14037 -0.21161 -0.79577 D38 1.57532 -0.00115 -0.06087 -0.13070 -0.19284 1.38249 D39 -2.70933 -0.00096 -0.06857 -0.13563 -0.20456 -2.91390 D40 0.93385 -0.00051 -0.02918 -0.06463 -0.09446 0.83940 D41 2.86581 0.00041 -0.02724 -0.05193 -0.08035 2.78546 D42 -1.19350 -0.00061 -0.03328 -0.06858 -0.10119 -1.29469 D43 0.73846 0.00031 -0.03133 -0.05587 -0.08708 0.65137 D44 3.09777 -0.00068 -0.01220 -0.05041 -0.06249 3.03528 D45 -1.25346 0.00024 -0.01026 -0.03770 -0.04838 -1.30184 D46 -0.23631 0.00128 0.07340 0.14189 0.21364 -0.02267 D47 -2.16043 0.00137 0.07247 0.14259 0.21497 -1.94546 Item Value Threshold Converged? Maximum Force 0.002748 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.274765 0.001800 NO RMS Displacement 0.055101 0.001200 NO Predicted change in Energy=-6.601091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963067 -0.969321 -0.243061 2 6 0 -1.701117 -1.502303 0.020714 3 6 0 -0.614761 -0.649380 0.271937 4 6 0 -0.802198 0.748185 0.222526 5 6 0 -2.071520 1.273118 -0.046504 6 6 0 -3.151470 0.417607 -0.270487 7 1 0 -3.807771 -1.636732 -0.426266 8 1 0 -1.559702 -2.583137 0.042684 9 1 0 -2.216125 2.354444 -0.085123 10 1 0 -4.141423 0.829581 -0.471817 11 6 0 0.384603 1.634157 0.434037 12 1 0 0.729599 1.643394 1.495595 13 1 0 0.209096 2.692050 0.114427 14 6 0 0.729423 -1.164701 0.588145 15 1 0 1.028754 -0.942859 1.637114 16 1 0 0.827562 -2.265053 0.520633 17 8 0 1.487169 1.261321 -0.388893 18 16 0 1.957925 -0.374277 -0.542890 19 8 0 3.252892 -0.521590 0.111623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395050 0.000000 3 C 2.425310 1.403838 0.000000 4 C 2.799278 2.431764 1.410943 0.000000 5 C 2.421162 2.800835 2.433012 1.399682 0.000000 6 C 1.399935 2.423711 2.804921 2.423102 1.395837 7 H 1.092028 2.157743 3.414332 3.891302 3.409694 8 H 2.157657 1.090268 2.164461 3.421091 3.891095 9 H 3.410320 3.892419 3.422691 2.161921 1.091635 10 H 2.162614 3.411064 3.895875 3.411621 2.159193 11 C 4.294585 3.789254 2.497908 1.496055 2.528598 12 H 4.846132 4.240173 2.925997 2.183691 3.218920 13 H 4.857578 4.609804 3.445099 2.193858 2.690813 14 C 3.789929 2.518626 1.473897 2.477634 3.767097 15 H 4.412527 3.221478 2.156613 2.865846 4.166152 16 H 4.078115 2.688108 2.180033 3.438690 4.609227 17 O 4.980124 4.239170 2.916433 2.424529 3.575141 18 S 4.965898 3.870230 2.712626 3.076372 4.381408 19 O 6.242148 5.050966 3.873082 4.250692 5.620973 6 7 8 9 10 6 C 0.000000 7 H 2.162245 0.000000 8 H 3.411197 2.483830 0.000000 9 H 2.158835 4.310359 4.982663 0.000000 10 H 1.090991 2.489195 4.310062 2.486265 0.000000 11 C 3.805281 5.386542 4.660370 2.748113 4.685384 12 H 4.436700 5.919502 5.021496 3.417828 5.316000 13 H 4.076109 5.930086 5.564297 2.456724 4.768594 14 C 4.278116 4.673112 2.747651 4.638310 5.368968 15 H 4.792086 5.303864 3.454392 4.936349 5.858316 16 H 4.863665 4.772601 2.455330 5.565134 5.937384 17 O 4.716232 6.036265 4.924382 3.873187 5.645735 18 S 5.177568 5.903444 4.194718 5.007810 6.217425 19 O 6.484131 7.168391 5.236009 6.182267 7.539360 11 12 13 14 15 11 C 0.000000 12 H 1.116250 0.000000 13 H 1.118969 1.810588 0.000000 14 C 2.824226 2.951078 3.920418 0.000000 15 H 2.916048 2.607341 4.025293 1.113170 0.000000 16 H 3.925245 4.029405 5.012023 1.106781 1.742183 17 O 1.425437 2.066685 1.983378 2.722933 3.028738 18 S 2.731947 3.120129 3.590659 1.847492 2.437019 19 O 3.602537 3.601325 4.426306 2.647368 2.729720 16 17 18 19 16 H 0.000000 17 O 3.701031 0.000000 18 S 2.446187 1.708950 0.000000 19 O 3.014825 2.558724 1.458433 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940514 -0.991915 -0.231349 2 6 0 -1.672005 -1.510618 0.029416 3 6 0 -0.597379 -0.645800 0.290236 4 6 0 -0.803204 0.749567 0.253523 5 6 0 -2.078969 1.260175 -0.012583 6 6 0 -3.147195 0.392600 -0.246178 7 1 0 -3.776059 -1.668687 -0.422056 8 1 0 -1.516346 -2.589649 0.041561 9 1 0 -2.237801 2.339809 -0.041376 10 1 0 -4.142219 0.793321 -0.445204 11 6 0 0.371479 1.649127 0.475095 12 1 0 0.714809 1.653034 1.537227 13 1 0 0.182458 2.707540 0.165058 14 6 0 0.753048 -1.146247 0.603723 15 1 0 1.047925 -0.930249 1.655170 16 1 0 0.865821 -2.244531 0.526142 17 8 0 1.480049 1.298562 -0.349555 18 16 0 1.972605 -0.329172 -0.518014 19 8 0 3.268471 -0.465459 0.137107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3754521 0.6954647 0.5705089 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7028234706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001028 -0.000471 -0.001536 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.768788500025E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001763705 -0.000014944 -0.000268929 2 6 0.001507932 -0.001605520 0.001048195 3 6 -0.003655027 0.001678526 -0.000688485 4 6 -0.001457998 -0.002631942 -0.000701246 5 6 0.000579815 0.001955282 -0.000071641 6 6 -0.001517977 -0.000461438 -0.000268138 7 1 0.001040236 0.000832710 0.000099815 8 1 -0.000249328 0.000913210 0.000014605 9 1 -0.000026428 -0.000986056 0.000056053 10 1 0.001123578 -0.000464307 0.000170415 11 6 0.004139284 0.007945823 0.004938742 12 1 -0.002260134 -0.000813784 -0.002970516 13 1 -0.000036627 -0.003434599 0.001179200 14 6 0.008664674 -0.002713086 0.001131267 15 1 -0.002185384 -0.000121305 -0.000369912 16 1 -0.001018502 0.001615847 -0.001635883 17 8 0.000317366 -0.005495920 -0.004872927 18 16 -0.003835481 0.005071128 0.001582716 19 8 0.000633704 -0.001269624 0.001626666 ------------------------------------------------------------------- Cartesian Forces: Max 0.008664674 RMS 0.002569399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003797802 RMS 0.001073436 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.40D-04 DEPred=-6.60D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 5.65D-01 DXNew= 1.4566D+00 1.6941D+00 Trust test= 1.42D+00 RLast= 5.65D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00918 0.01192 0.01459 0.01769 Eigenvalues --- 0.02058 0.02061 0.02063 0.02074 0.02079 Eigenvalues --- 0.02086 0.04256 0.06210 0.06761 0.06872 Eigenvalues --- 0.07468 0.09992 0.11551 0.11916 0.12338 Eigenvalues --- 0.14926 0.15999 0.16000 0.16003 0.16059 Eigenvalues --- 0.19601 0.21999 0.22347 0.23286 0.23380 Eigenvalues --- 0.24610 0.27006 0.29421 0.33175 0.36251 Eigenvalues --- 0.37079 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.37240 0.37344 0.38263 0.39898 0.41433 Eigenvalues --- 0.42154 0.44096 0.45333 0.45704 0.54697 Eigenvalues --- 0.87764 RFO step: Lambda=-7.59058675D-04 EMin= 2.28277475D-03 Quartic linear search produced a step of 0.30160. Iteration 1 RMS(Cart)= 0.03528346 RMS(Int)= 0.00191600 Iteration 2 RMS(Cart)= 0.00204255 RMS(Int)= 0.00102720 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00102719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63626 0.00081 -0.00014 -0.00036 -0.00037 2.63589 R2 2.64549 -0.00035 0.00067 -0.00160 -0.00069 2.64481 R3 2.06363 -0.00133 0.00063 -0.00264 -0.00201 2.06162 R4 2.65287 -0.00050 0.00068 -0.00246 -0.00189 2.65098 R5 2.06031 -0.00094 0.00046 -0.00201 -0.00155 2.05876 R6 2.66630 -0.00039 0.00174 0.00053 0.00247 2.66876 R7 2.78526 0.00276 -0.00259 0.00398 0.00179 2.78706 R8 2.64502 0.00009 -0.00033 -0.00200 -0.00246 2.64255 R9 2.82713 0.00268 -0.00108 0.00442 0.00331 2.83045 R10 2.63775 0.00073 -0.00002 -0.00020 -0.00011 2.63764 R11 2.06289 -0.00098 0.00046 -0.00205 -0.00159 2.06130 R12 2.06167 -0.00123 0.00042 -0.00251 -0.00208 2.05959 R13 2.10941 -0.00353 0.00121 -0.00723 -0.00603 2.10338 R14 2.11455 -0.00358 0.00274 -0.00610 -0.00336 2.11118 R15 2.69369 0.00217 0.00015 0.00416 0.00357 2.69725 R16 2.10359 -0.00096 0.00196 -0.00127 0.00068 2.10427 R17 2.09151 -0.00160 -0.00036 -0.00380 -0.00416 2.08735 R18 3.49125 -0.00265 0.00389 -0.00387 0.00044 3.49170 R19 3.22945 -0.00380 0.00158 -0.00875 -0.00769 3.22176 R20 2.75604 0.00142 -0.00145 0.00075 -0.00070 2.75534 A1 2.09896 0.00004 0.00006 0.00048 0.00063 2.09959 A2 2.09202 0.00001 0.00027 -0.00016 0.00007 2.09209 A3 2.09220 -0.00004 -0.00033 -0.00032 -0.00070 2.09151 A4 2.09639 -0.00038 0.00069 -0.00056 -0.00014 2.09626 A5 2.09427 0.00007 0.00031 0.00000 0.00044 2.09470 A6 2.09247 0.00031 -0.00100 0.00058 -0.00029 2.09218 A7 2.08603 0.00054 -0.00130 0.00016 -0.00108 2.08495 A8 2.13142 -0.00050 0.00243 -0.00328 0.00017 2.13159 A9 2.06574 -0.00004 -0.00113 0.00312 0.00089 2.06664 A10 2.09288 0.00003 0.00046 0.00053 0.00118 2.09406 A11 2.06719 0.00032 -0.00564 -0.00126 -0.00866 2.05853 A12 2.12290 -0.00035 0.00513 0.00055 0.00693 2.12983 A13 2.09742 -0.00031 0.00029 -0.00087 -0.00088 2.09654 A14 2.09258 0.00031 -0.00109 0.00061 -0.00033 2.09224 A15 2.09318 0.00000 0.00080 0.00026 0.00121 2.09439 A16 2.09433 0.00009 -0.00029 0.00029 0.00007 2.09440 A17 2.09421 -0.00005 -0.00014 -0.00020 -0.00038 2.09383 A18 2.09464 -0.00004 0.00043 -0.00009 0.00030 2.09494 A19 1.96550 -0.00072 0.00665 -0.00106 0.00618 1.97167 A20 1.97695 -0.00032 0.00255 -0.00041 0.00297 1.97992 A21 1.95744 -0.00156 -0.00885 -0.01728 -0.02930 1.92814 A22 1.88840 0.00042 -0.00417 0.00187 -0.00260 1.88580 A23 1.88824 0.00130 0.00429 0.01238 0.01714 1.90538 A24 1.77594 0.00119 -0.00111 0.00614 0.00668 1.78262 A25 1.95813 -0.00100 0.00486 -0.00907 -0.00396 1.95417 A26 1.99916 -0.00047 0.00303 -0.00585 -0.00228 1.99688 A27 1.90235 -0.00096 0.00561 0.00755 0.01151 1.91386 A28 1.80469 0.00070 -0.00610 0.00345 -0.00287 1.80182 A29 1.88896 0.00149 -0.01209 0.00635 -0.00551 1.88345 A30 1.90609 0.00047 0.00348 -0.00210 0.00203 1.90812 A31 2.11230 -0.00004 -0.00224 -0.00536 -0.01435 2.09795 A32 1.74278 0.00218 -0.00049 0.01090 0.00567 1.74845 A33 1.84675 -0.00213 -0.00143 -0.01131 -0.01236 1.83439 A34 1.87635 0.00057 0.00449 0.01191 0.01767 1.89402 D1 0.00979 0.00001 0.00031 -0.00194 -0.00149 0.00830 D2 3.13978 0.00006 0.00032 -0.00065 -0.00015 3.13964 D3 -3.12899 -0.00008 0.00058 -0.00341 -0.00280 -3.13179 D4 0.00100 -0.00003 0.00059 -0.00211 -0.00146 -0.00046 D5 0.01112 -0.00001 0.00428 0.00115 0.00540 0.01652 D6 -3.13575 -0.00007 0.00409 0.00083 0.00480 -3.13095 D7 -3.13328 0.00008 0.00401 0.00262 0.00671 -3.12658 D8 0.00303 0.00003 0.00382 0.00229 0.00611 0.00915 D9 -0.02746 0.00001 -0.00687 0.00169 -0.00519 -0.03266 D10 3.11476 0.00021 -0.00741 -0.00493 -0.01198 3.10277 D11 3.12572 -0.00003 -0.00688 0.00040 -0.00654 3.11918 D12 -0.01525 0.00017 -0.00742 -0.00622 -0.01333 -0.02858 D13 0.02446 -0.00004 0.00889 -0.00064 0.00809 0.03255 D14 -3.09486 0.00017 0.01875 0.00841 0.02711 -3.06775 D15 -3.11774 -0.00024 0.00941 0.00573 0.01463 -3.10311 D16 0.04613 -0.00002 0.01927 0.01478 0.03365 0.07978 D17 -1.95918 0.00087 -0.01890 0.02324 0.00406 -1.95511 D18 0.09126 0.00072 -0.02123 0.01706 -0.00410 0.08716 D19 2.23221 0.00027 -0.01060 0.01598 0.00580 2.23801 D20 1.18304 0.00107 -0.01943 0.01670 -0.00266 1.18037 D21 -3.04971 0.00092 -0.02176 0.01052 -0.01082 -3.06054 D22 -0.90876 0.00047 -0.01113 0.00943 -0.00093 -0.90969 D23 -0.00376 0.00006 -0.00436 -0.00015 -0.00426 -0.00803 D24 -3.14110 0.00006 -0.00425 -0.00008 -0.00413 3.13796 D25 3.11483 -0.00016 -0.01448 -0.00951 -0.02429 3.09054 D26 -0.02251 -0.00015 -0.01436 -0.00944 -0.02416 -0.04667 D27 -1.25862 -0.00038 0.01005 0.00998 0.02002 -1.23860 D28 2.87451 -0.00012 0.00852 0.00863 0.01627 2.89079 D29 0.87631 -0.00038 0.01414 0.01251 0.02507 0.90138 D30 1.90565 -0.00016 0.02006 0.01918 0.03953 1.94518 D31 -0.24440 0.00010 0.01853 0.01783 0.03579 -0.20861 D32 -2.24261 -0.00017 0.02415 0.02171 0.04458 -2.19802 D33 -0.01408 -0.00002 -0.00223 -0.00010 -0.00248 -0.01656 D34 3.13279 0.00003 -0.00203 0.00023 -0.00188 3.13091 D35 3.12325 -0.00003 -0.00234 -0.00016 -0.00262 3.12064 D36 -0.01306 0.00003 -0.00215 0.00017 -0.00202 -0.01508 D37 -0.79577 -0.00050 -0.06382 -0.07790 -0.14084 -0.93660 D38 1.38249 -0.00156 -0.05816 -0.08209 -0.14082 1.24167 D39 -2.91390 -0.00007 -0.06170 -0.07262 -0.13408 -3.04798 D40 0.83940 -0.00038 -0.02849 -0.05645 -0.08536 0.75403 D41 2.78546 0.00041 -0.02423 -0.04289 -0.06790 2.71756 D42 -1.29469 0.00051 -0.03052 -0.05389 -0.08409 -1.37878 D43 0.65137 0.00130 -0.02626 -0.04032 -0.06663 0.58474 D44 3.03528 -0.00130 -0.01885 -0.06011 -0.07894 2.95634 D45 -1.30184 -0.00051 -0.01459 -0.04654 -0.06148 -1.36333 D46 -0.02267 0.00073 0.06443 0.09058 0.15403 0.13136 D47 -1.94546 0.00201 0.06484 0.09498 0.15983 -1.78563 Item Value Threshold Converged? Maximum Force 0.003798 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.185912 0.001800 NO RMS Displacement 0.035386 0.001200 NO Predicted change in Energy=-5.206513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963352 -0.966632 -0.247027 2 6 0 -1.700286 -1.500884 0.007647 3 6 0 -0.615315 -0.649935 0.265877 4 6 0 -0.805029 0.748953 0.226277 5 6 0 -2.075120 1.274902 -0.030059 6 6 0 -3.154761 0.419757 -0.256551 7 1 0 -3.806312 -1.632239 -0.438305 8 1 0 -1.556830 -2.580814 0.015762 9 1 0 -2.220413 2.355643 -0.056888 10 1 0 -4.146011 0.831185 -0.446318 11 6 0 0.395247 1.625582 0.411440 12 1 0 0.783920 1.615242 1.454384 13 1 0 0.218296 2.689070 0.118535 14 6 0 0.727854 -1.167053 0.587835 15 1 0 1.016667 -0.949138 1.640951 16 1 0 0.821985 -2.265638 0.521912 17 8 0 1.439064 1.238064 -0.481607 18 16 0 1.979318 -0.378510 -0.519473 19 8 0 3.238948 -0.463052 0.210004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394855 0.000000 3 C 2.424180 1.402840 0.000000 4 C 2.797429 2.431265 1.412249 0.000000 5 C 2.420848 2.801233 2.433846 1.398378 0.000000 6 C 1.399572 2.423666 2.804632 2.421309 1.395778 7 H 1.090963 2.156727 3.412221 3.888373 3.408101 8 H 2.157069 1.089447 2.162707 3.420068 3.890664 9 H 3.409637 3.891978 3.422574 2.159849 1.090794 10 H 2.161145 3.409722 3.894452 3.409004 2.158413 11 C 4.293407 3.785379 2.494074 1.497807 2.533892 12 H 4.858284 4.239642 2.915722 2.187112 3.239369 13 H 4.860111 4.609659 3.444643 2.196100 2.698464 14 C 3.789745 2.518715 1.474846 2.480228 3.768501 15 H 4.405147 3.217754 2.154928 2.864156 4.159059 16 H 4.075226 2.685362 2.177586 3.438362 4.607962 17 O 4.929197 4.194845 2.888554 2.403390 3.543267 18 S 4.984988 3.882919 2.724439 3.095142 4.405878 19 O 6.239471 5.051146 3.859196 4.221726 5.596198 6 7 8 9 10 6 C 0.000000 7 H 2.160611 0.000000 8 H 3.410420 2.483171 0.000000 9 H 2.158826 4.308568 4.981388 0.000000 10 H 1.089890 2.486749 4.308029 2.486676 0.000000 11 C 3.808252 5.384102 4.654131 2.755720 4.689332 12 H 4.457543 5.932843 5.015539 3.443566 5.341500 13 H 4.082644 5.931378 5.561772 2.467639 4.776815 14 C 4.278511 4.672047 2.746956 4.638678 5.368146 15 H 4.782802 5.296324 3.453475 4.927770 5.846322 16 H 4.861261 4.769103 2.452404 5.563042 5.933698 17 O 4.671564 5.979505 4.879199 3.849823 5.599987 18 S 5.202416 5.920467 4.200114 5.032625 6.244067 19 O 6.471209 7.170982 5.246154 6.149869 7.526183 11 12 13 14 15 11 C 0.000000 12 H 1.113061 0.000000 13 H 1.117188 1.804863 0.000000 14 C 2.817899 2.914655 3.917853 0.000000 15 H 2.920111 2.581671 4.023892 1.113531 0.000000 16 H 3.916108 3.991514 5.007622 1.104579 1.738770 17 O 1.427326 2.078350 1.988935 2.726557 3.076934 18 S 2.718873 3.049613 3.594204 1.847727 2.433053 19 O 3.534064 3.448906 4.366759 2.635141 2.687457 16 17 18 19 16 H 0.000000 17 O 3.696452 0.000000 18 S 2.446457 1.704881 0.000000 19 O 3.031222 2.571324 1.458065 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.942607 -0.982575 -0.235548 2 6 0 -1.672665 -1.507842 0.003117 3 6 0 -0.596341 -0.650405 0.275672 4 6 0 -0.801895 0.746776 0.266751 5 6 0 -2.078774 1.263700 0.026269 6 6 0 -3.149601 0.401448 -0.214664 7 1 0 -3.778763 -1.653422 -0.438054 8 1 0 -1.517066 -2.586008 -0.012435 9 1 0 -2.236289 2.343057 0.023136 10 1 0 -4.146120 0.805613 -0.392038 11 6 0 0.389160 1.632754 0.466396 12 1 0 0.781883 1.604492 1.507489 13 1 0 0.199171 2.700198 0.196991 14 6 0 0.753761 -1.159078 0.581689 15 1 0 1.044107 -0.960499 1.638201 16 1 0 0.859967 -2.254867 0.491892 17 8 0 1.433861 1.276259 -0.438462 18 16 0 1.992079 -0.332925 -0.512903 19 8 0 3.255341 -0.418814 0.210109 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3918004 0.6953320 0.5720959 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0012067250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000843 -0.000330 -0.000354 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.775943631667E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001972955 0.000255694 -0.000424312 2 6 0.001654693 -0.001857206 0.001076639 3 6 -0.003072290 0.002534147 -0.000244877 4 6 -0.000258356 -0.003180281 -0.000269214 5 6 0.000715198 0.002195420 0.000059594 6 6 -0.001542420 -0.000713766 -0.000174901 7 1 0.000602929 0.000441689 0.000110137 8 1 -0.000308161 0.000446421 0.000086093 9 1 -0.000151865 -0.000567455 -0.000050709 10 1 0.000628363 -0.000201271 0.000004174 11 6 0.002406248 0.007627423 0.003181770 12 1 -0.001601517 -0.000838155 -0.002242090 13 1 -0.000097432 -0.003087977 0.000690833 14 6 0.007557901 -0.001552489 0.001538308 15 1 -0.002196921 -0.000090533 -0.000156286 16 1 -0.000682386 0.000608664 -0.002086522 17 8 0.001216037 -0.005610124 -0.002444952 18 16 -0.004400163 0.004378615 -0.000874581 19 8 0.001503097 -0.000788818 0.002220894 ------------------------------------------------------------------- Cartesian Forces: Max 0.007627423 RMS 0.002286366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003680455 RMS 0.000946533 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -7.16D-04 DEPred=-5.21D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 2.4497D+00 1.1736D+00 Trust test= 1.37D+00 RLast= 3.91D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00910 0.01128 0.01456 0.01867 Eigenvalues --- 0.02058 0.02061 0.02062 0.02075 0.02079 Eigenvalues --- 0.02086 0.04251 0.06176 0.06735 0.06923 Eigenvalues --- 0.07176 0.09423 0.11183 0.11705 0.11881 Eigenvalues --- 0.14258 0.16000 0.16000 0.16004 0.16046 Eigenvalues --- 0.19180 0.21997 0.22067 0.22414 0.23352 Eigenvalues --- 0.24601 0.26850 0.27473 0.31899 0.34982 Eigenvalues --- 0.36220 0.37196 0.37230 0.37230 0.37235 Eigenvalues --- 0.37242 0.37287 0.37551 0.38516 0.41189 Eigenvalues --- 0.41794 0.44085 0.45317 0.45499 0.54574 Eigenvalues --- 0.87814 RFO step: Lambda=-7.66068641D-04 EMin= 2.10798777D-03 Quartic linear search produced a step of 0.80115. Iteration 1 RMS(Cart)= 0.04238824 RMS(Int)= 0.00201891 Iteration 2 RMS(Cart)= 0.00210231 RMS(Int)= 0.00113025 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00113025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63589 0.00152 -0.00030 0.00391 0.00376 2.63966 R2 2.64481 -0.00001 -0.00055 -0.00055 -0.00082 2.64399 R3 2.06162 -0.00075 -0.00161 -0.00238 -0.00399 2.05763 R4 2.65098 0.00026 -0.00151 0.00021 -0.00143 2.64955 R5 2.05876 -0.00048 -0.00124 -0.00175 -0.00299 2.05577 R6 2.66876 -0.00079 0.00198 -0.00121 0.00114 2.66990 R7 2.78706 0.00257 0.00144 0.01001 0.01189 2.79894 R8 2.64255 0.00066 -0.00197 0.00088 -0.00124 2.64131 R9 2.83045 0.00202 0.00265 0.00828 0.01108 2.84152 R10 2.63764 0.00133 -0.00009 0.00340 0.00344 2.64108 R11 2.06130 -0.00054 -0.00127 -0.00204 -0.00331 2.05799 R12 2.05959 -0.00065 -0.00167 -0.00203 -0.00370 2.05590 R13 2.10338 -0.00265 -0.00483 -0.00916 -0.01399 2.08939 R14 2.11118 -0.00311 -0.00270 -0.01087 -0.01356 2.09762 R15 2.69725 0.00196 0.00286 0.00580 0.00799 2.70525 R16 2.10427 -0.00074 0.00055 -0.00348 -0.00293 2.10134 R17 2.08735 -0.00054 -0.00333 -0.00180 -0.00513 2.08222 R18 3.49170 -0.00185 0.00036 -0.00841 -0.00788 3.48382 R19 3.22176 -0.00368 -0.00616 -0.01527 -0.02211 3.19965 R20 2.75534 0.00246 -0.00056 0.00438 0.00382 2.75916 A1 2.09959 -0.00006 0.00051 -0.00043 0.00021 2.09979 A2 2.09209 0.00001 0.00005 -0.00022 -0.00023 2.09186 A3 2.09151 0.00006 -0.00056 0.00065 0.00003 2.09153 A4 2.09626 -0.00040 -0.00011 -0.00068 -0.00107 2.09519 A5 2.09470 -0.00003 0.00035 -0.00159 -0.00110 2.09361 A6 2.09218 0.00043 -0.00023 0.00227 0.00218 2.09436 A7 2.08495 0.00058 -0.00087 0.00164 0.00086 2.08581 A8 2.13159 -0.00046 0.00014 -0.00840 -0.00708 2.12451 A9 2.06664 -0.00012 0.00072 0.00673 0.00608 2.07272 A10 2.09406 0.00015 0.00094 -0.00010 0.00107 2.09513 A11 2.05853 0.00031 -0.00694 0.00835 -0.00040 2.05813 A12 2.12983 -0.00047 0.00556 -0.00797 -0.00098 2.12885 A13 2.09654 -0.00030 -0.00070 -0.00023 -0.00125 2.09529 A14 2.09224 0.00039 -0.00027 0.00190 0.00179 2.09404 A15 2.09439 -0.00009 0.00097 -0.00167 -0.00054 2.09386 A16 2.09440 0.00003 0.00006 0.00018 0.00035 2.09475 A17 2.09383 0.00003 -0.00030 0.00047 0.00011 2.09394 A18 2.09494 -0.00006 0.00024 -0.00065 -0.00046 2.09448 A19 1.97167 -0.00072 0.00495 -0.00834 -0.00321 1.96846 A20 1.97992 -0.00020 0.00238 -0.00418 -0.00062 1.97930 A21 1.92814 -0.00103 -0.02347 -0.00498 -0.03126 1.89688 A22 1.88580 0.00057 -0.00208 0.00821 0.00576 1.89156 A23 1.90538 0.00055 0.01373 0.00368 0.01758 1.92296 A24 1.78262 0.00106 0.00535 0.00762 0.01436 1.79698 A25 1.95417 -0.00127 -0.00318 -0.01671 -0.01965 1.93452 A26 1.99688 -0.00035 -0.00183 -0.01198 -0.01287 1.98401 A27 1.91386 -0.00051 0.00922 0.00777 0.01448 1.92834 A28 1.80182 0.00084 -0.00230 0.01339 0.01069 1.81252 A29 1.88345 0.00145 -0.00442 0.02111 0.01737 1.90082 A30 1.90812 0.00003 0.00163 -0.01178 -0.00908 1.89904 A31 2.09795 0.00037 -0.01150 0.00255 -0.01594 2.08201 A32 1.74845 0.00140 0.00455 0.01489 0.01359 1.76204 A33 1.83439 -0.00189 -0.00990 -0.01271 -0.02191 1.81248 A34 1.89402 0.00038 0.01416 0.00725 0.02307 1.91709 D1 0.00830 0.00003 -0.00119 -0.00345 -0.00452 0.00378 D2 3.13964 0.00006 -0.00012 -0.00240 -0.00230 3.13734 D3 -3.13179 -0.00004 -0.00224 -0.00295 -0.00520 -3.13699 D4 -0.00046 -0.00001 -0.00117 -0.00190 -0.00297 -0.00343 D5 0.01652 -0.00005 0.00432 -0.00415 0.00011 0.01662 D6 -3.13095 -0.00011 0.00385 -0.00314 0.00061 -3.13034 D7 -3.12658 0.00002 0.00537 -0.00465 0.00078 -3.12580 D8 0.00915 -0.00004 0.00490 -0.00364 0.00128 0.01043 D9 -0.03266 0.00005 -0.00416 0.01141 0.00728 -0.02537 D10 3.10277 0.00030 -0.00960 0.00361 -0.00553 3.09725 D11 3.11918 0.00002 -0.00524 0.01038 0.00507 3.12425 D12 -0.02858 0.00027 -0.01068 0.00258 -0.00773 -0.03631 D13 0.03255 -0.00013 0.00648 -0.01194 -0.00567 0.02687 D14 -3.06775 0.00008 0.02172 -0.01954 0.00206 -3.06569 D15 -3.10311 -0.00037 0.01172 -0.00438 0.00680 -3.09631 D16 0.07978 -0.00016 0.02696 -0.01198 0.01453 0.09431 D17 -1.95511 0.00092 0.00325 0.06553 0.06819 -1.88692 D18 0.08716 0.00085 -0.00328 0.06272 0.05964 0.14680 D19 2.23801 0.00025 0.00464 0.04457 0.04951 2.28752 D20 1.18037 0.00117 -0.00213 0.05780 0.05546 1.23583 D21 -3.06054 0.00110 -0.00867 0.05498 0.04691 -3.01363 D22 -0.90969 0.00050 -0.00074 0.03684 0.03678 -0.87290 D23 -0.00803 0.00013 -0.00341 0.00449 0.00133 -0.00670 D24 3.13796 0.00012 -0.00331 0.00301 -0.00014 3.13782 D25 3.09054 -0.00007 -0.01946 0.01282 -0.00671 3.08383 D26 -0.04667 -0.00008 -0.01935 0.01134 -0.00818 -0.05484 D27 -1.23860 -0.00020 0.01604 -0.00368 0.01238 -1.22622 D28 2.89079 -0.00022 0.01304 -0.00476 0.00767 2.89846 D29 0.90138 -0.00077 0.02008 -0.00854 0.01004 0.91142 D30 1.94518 0.00001 0.03167 -0.01165 0.02022 1.96540 D31 -0.20861 -0.00002 0.02868 -0.01274 0.01551 -0.19310 D32 -2.19802 -0.00056 0.03572 -0.01651 0.01788 -2.18014 D33 -0.01656 -0.00004 -0.00198 0.00358 0.00148 -0.01507 D34 3.13091 0.00002 -0.00150 0.00257 0.00098 3.13189 D35 3.12064 -0.00003 -0.00210 0.00507 0.00296 3.12360 D36 -0.01508 0.00003 -0.00161 0.00406 0.00245 -0.01263 D37 -0.93660 0.00015 -0.11283 -0.00455 -0.11579 -1.05239 D38 1.24167 -0.00109 -0.11282 -0.01595 -0.12911 1.11256 D39 -3.04798 0.00028 -0.10742 -0.00160 -0.10819 3.12702 D40 0.75403 -0.00033 -0.06839 -0.03928 -0.10796 0.64607 D41 2.71756 0.00002 -0.05440 -0.02989 -0.08504 2.63252 D42 -1.37878 0.00063 -0.06737 -0.03677 -0.10386 -1.48263 D43 0.58474 0.00097 -0.05338 -0.02737 -0.08093 0.50382 D44 2.95634 -0.00110 -0.06325 -0.05733 -0.12066 2.83568 D45 -1.36333 -0.00076 -0.04926 -0.04793 -0.09773 -1.46105 D46 0.13136 0.00029 0.12340 0.02755 0.15034 0.28170 D47 -1.78563 0.00166 0.12805 0.03301 0.16126 -1.62437 Item Value Threshold Converged? Maximum Force 0.003680 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.257751 0.001800 NO RMS Displacement 0.042084 0.001200 NO Predicted change in Energy=-7.290226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966196 -0.963823 -0.234170 2 6 0 -1.699641 -1.500312 0.009134 3 6 0 -0.611857 -0.649770 0.252316 4 6 0 -0.801698 0.749859 0.218430 5 6 0 -2.072906 1.277921 -0.024062 6 6 0 -3.156428 0.422305 -0.241299 7 1 0 -3.809647 -1.627334 -0.418399 8 1 0 -1.559059 -2.579025 0.017271 9 1 0 -2.218754 2.356921 -0.046467 10 1 0 -4.147279 0.834036 -0.420998 11 6 0 0.407029 1.628613 0.385139 12 1 0 0.815803 1.604194 1.412168 13 1 0 0.224291 2.687369 0.106272 14 6 0 0.734832 -1.178765 0.569106 15 1 0 0.984999 -1.008725 1.639155 16 1 0 0.820975 -2.270602 0.448376 17 8 0 1.406157 1.217146 -0.553899 18 16 0 2.011999 -0.362210 -0.480078 19 8 0 3.215251 -0.393297 0.346400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396846 0.000000 3 C 2.424502 1.402081 0.000000 4 C 2.797607 2.431743 1.412851 0.000000 5 C 2.422298 2.803392 2.434551 1.397720 0.000000 6 C 1.399139 2.425160 2.804967 2.421445 1.397601 7 H 1.088851 2.156628 3.410476 3.886432 3.407679 8 H 2.156880 1.087865 2.162051 3.419872 3.891244 9 H 3.408995 3.892405 3.422219 2.158905 1.089043 10 H 2.159203 3.409564 3.892844 3.407179 2.158151 11 C 4.299176 3.790727 2.499360 1.503669 2.537816 12 H 4.858874 4.234846 2.909265 2.184310 3.242507 13 H 4.860691 4.609514 3.443395 2.195263 2.698267 14 C 3.793291 2.518654 1.481136 2.490680 3.777637 15 H 4.373020 3.178980 2.145255 2.881556 4.164832 16 H 4.064013 2.672037 2.172221 3.436440 4.603233 17 O 4.896562 4.165041 2.864915 2.385261 3.519701 18 S 5.020441 3.912911 2.739291 3.105076 4.425429 19 O 6.234809 5.049296 3.836846 4.178404 5.558311 6 7 8 9 10 6 C 0.000000 7 H 2.158490 0.000000 8 H 3.409754 2.482070 0.000000 9 H 2.158687 4.306223 4.980243 0.000000 10 H 1.087934 2.484420 4.305804 2.485691 0.000000 11 C 3.813899 5.387692 4.658868 2.758886 4.692860 12 H 4.461998 5.931993 5.008496 3.450036 5.346571 13 H 4.084186 5.929974 5.560860 2.470020 4.777393 14 C 4.285100 4.672116 2.743572 4.647975 5.372772 15 H 4.768162 5.254030 3.401262 4.942968 5.829260 16 H 4.852538 4.754761 2.438348 5.558668 5.922679 17 O 4.641839 5.942561 4.850738 3.833609 5.568221 18 S 5.233078 5.957844 4.232503 5.047867 6.274647 19 O 6.450495 7.173350 5.261157 6.102988 7.503472 11 12 13 14 15 11 C 0.000000 12 H 1.105659 0.000000 13 H 1.110010 1.796808 0.000000 14 C 2.832432 2.908981 3.927067 0.000000 15 H 2.976938 2.628212 4.073024 1.111982 0.000000 16 H 3.921636 3.992864 5.005451 1.101864 1.742754 17 O 1.431556 2.088957 1.998546 2.729873 3.152993 18 S 2.699612 2.979635 3.583243 1.843557 2.442102 19 O 3.460597 3.298967 4.300466 2.611329 2.650282 16 17 18 19 16 H 0.000000 17 O 3.675783 0.000000 18 S 2.433624 1.693180 0.000000 19 O 3.044213 2.583967 1.460085 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955175 -0.966406 -0.224237 2 6 0 -1.682933 -1.504286 -0.016237 3 6 0 -0.596930 -0.657186 0.246156 4 6 0 -0.794707 0.741592 0.267418 5 6 0 -2.071547 1.270994 0.059966 6 6 0 -3.152952 0.417869 -0.176744 7 1 0 -3.797172 -1.627409 -0.423517 8 1 0 -1.536448 -2.581699 -0.050523 9 1 0 -2.223470 2.349201 0.080067 10 1 0 -4.148082 0.830293 -0.329134 11 6 0 0.411165 1.620476 0.453048 12 1 0 0.832285 1.559715 1.473561 13 1 0 0.219406 2.687913 0.216555 14 6 0 0.756276 -1.189882 0.526928 15 1 0 1.018267 -1.058876 1.599635 16 1 0 0.846860 -2.275865 0.364019 17 8 0 1.401226 1.250571 -0.512510 18 16 0 2.016415 -0.326880 -0.505535 19 8 0 3.229590 -0.382098 0.305024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4062287 0.6948595 0.5726460 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2250997714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002658 -0.000046 0.000769 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.783731077098E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214514 0.000636298 -0.000077343 2 6 0.000341828 -0.000290571 0.000396783 3 6 -0.000593926 0.002073320 0.000616027 4 6 0.001250409 -0.002001466 0.000380196 5 6 0.000152838 0.000444197 0.000067959 6 6 0.000108641 -0.000633608 0.000167415 7 1 -0.000143125 -0.000235202 0.000030291 8 1 -0.000190790 -0.000240421 0.000062955 9 1 -0.000205230 0.000196181 -0.000132815 10 1 -0.000213926 0.000208952 -0.000156860 11 6 -0.001799506 0.002256121 -0.000722050 12 1 0.000392568 -0.000570439 0.000141274 13 1 -0.000000537 -0.000590272 -0.000394406 14 6 0.000564451 0.000750685 0.000360638 15 1 -0.000430404 0.000000591 0.000080089 16 1 -0.000014060 -0.000930800 -0.001490058 17 8 0.001072733 -0.002683267 0.001095712 18 16 -0.001649079 0.001161062 -0.002123150 19 8 0.001571628 0.000448640 0.001697342 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683267 RMS 0.000940668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002246399 RMS 0.000464443 Search for a local minimum. Step number 7 out of a maximum of 111 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= -7.79D-04 DEPred=-7.29D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 2.4497D+00 1.2575D+00 Trust test= 1.07D+00 RLast= 4.19D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00252 0.00859 0.01016 0.01445 0.01822 Eigenvalues --- 0.02058 0.02058 0.02062 0.02075 0.02080 Eigenvalues --- 0.02083 0.04220 0.06224 0.06768 0.06918 Eigenvalues --- 0.07320 0.09382 0.10885 0.11465 0.11780 Eigenvalues --- 0.14058 0.15997 0.16000 0.16002 0.16019 Eigenvalues --- 0.19242 0.21998 0.22293 0.22446 0.23526 Eigenvalues --- 0.24602 0.27011 0.27297 0.31612 0.34758 Eigenvalues --- 0.36064 0.37215 0.37230 0.37230 0.37239 Eigenvalues --- 0.37242 0.37307 0.37592 0.38598 0.41128 Eigenvalues --- 0.41692 0.44195 0.45283 0.45479 0.54645 Eigenvalues --- 0.87344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.72110757D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40048 -0.40048 Iteration 1 RMS(Cart)= 0.03634306 RMS(Int)= 0.00100136 Iteration 2 RMS(Cart)= 0.00108826 RMS(Int)= 0.00045241 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00045241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63966 0.00033 0.00151 -0.00022 0.00135 2.64100 R2 2.64399 -0.00028 -0.00033 -0.00155 -0.00175 2.64224 R3 2.05763 0.00025 -0.00160 0.00090 -0.00070 2.05693 R4 2.64955 0.00028 -0.00057 0.00067 0.00003 2.64958 R5 2.05577 0.00021 -0.00120 0.00071 -0.00049 2.05528 R6 2.66990 -0.00136 0.00046 -0.00183 -0.00131 2.66859 R7 2.79894 0.00027 0.00476 0.00108 0.00587 2.80481 R8 2.64131 0.00039 -0.00050 0.00078 0.00022 2.64153 R9 2.84152 -0.00048 0.00444 -0.00294 0.00165 2.84317 R10 2.64108 0.00022 0.00138 -0.00045 0.00100 2.64208 R11 2.05799 0.00022 -0.00133 0.00078 -0.00054 2.05745 R12 2.05590 0.00030 -0.00148 0.00102 -0.00046 2.05544 R13 2.08939 0.00029 -0.00560 0.00163 -0.00398 2.08542 R14 2.09762 -0.00046 -0.00543 -0.00051 -0.00594 2.09168 R15 2.70525 0.00031 0.00320 -0.00004 0.00315 2.70840 R16 2.10134 -0.00002 -0.00117 0.00025 -0.00093 2.10041 R17 2.08222 0.00108 -0.00206 0.00345 0.00140 2.08362 R18 3.48382 0.00013 -0.00316 0.00097 -0.00233 3.48149 R19 3.19965 -0.00181 -0.00886 -0.00625 -0.01527 3.18437 R20 2.75916 0.00225 0.00153 0.00271 0.00424 2.76340 A1 2.09979 -0.00006 0.00008 -0.00042 -0.00029 2.09950 A2 2.09186 -0.00008 -0.00009 -0.00059 -0.00071 2.09115 A3 2.09153 0.00014 0.00001 0.00101 0.00100 2.09253 A4 2.09519 -0.00014 -0.00043 0.00125 0.00068 2.09587 A5 2.09361 -0.00014 -0.00044 -0.00199 -0.00235 2.09125 A6 2.09436 0.00028 0.00087 0.00073 0.00168 2.09604 A7 2.08581 0.00020 0.00035 -0.00095 -0.00051 2.08529 A8 2.12451 -0.00015 -0.00284 -0.00650 -0.00873 2.11578 A9 2.07272 -0.00005 0.00244 0.00738 0.00906 2.08178 A10 2.09513 0.00016 0.00043 -0.00019 0.00031 2.09543 A11 2.05813 0.00017 -0.00016 0.00677 0.00594 2.06406 A12 2.12885 -0.00034 -0.00039 -0.00648 -0.00627 2.12258 A13 2.09529 -0.00014 -0.00050 0.00091 0.00027 2.09556 A14 2.09404 0.00027 0.00072 0.00082 0.00161 2.09564 A15 2.09386 -0.00014 -0.00022 -0.00173 -0.00188 2.09198 A16 2.09475 -0.00002 0.00014 -0.00045 -0.00026 2.09450 A17 2.09394 0.00012 0.00004 0.00098 0.00100 2.09493 A18 2.09448 -0.00009 -0.00018 -0.00053 -0.00074 2.09374 A19 1.96846 -0.00027 -0.00128 -0.00130 -0.00269 1.96578 A20 1.97930 0.00010 -0.00025 0.00058 0.00074 1.98004 A21 1.89688 0.00021 -0.01252 0.00422 -0.00898 1.88790 A22 1.89156 0.00045 0.00231 0.00483 0.00704 1.89860 A23 1.92296 -0.00071 0.00704 -0.00624 0.00070 1.92365 A24 1.79698 0.00022 0.00575 -0.00250 0.00364 1.80062 A25 1.93452 -0.00067 -0.00787 -0.00377 -0.01141 1.92311 A26 1.98401 -0.00004 -0.00515 -0.00420 -0.00885 1.97516 A27 1.92834 0.00058 0.00580 0.01246 0.01674 1.94508 A28 1.81252 0.00055 0.00428 0.00465 0.00870 1.82121 A29 1.90082 0.00004 0.00696 -0.00048 0.00687 1.90768 A30 1.89904 -0.00047 -0.00364 -0.00935 -0.01228 1.88676 A31 2.08201 0.00092 -0.00638 0.00983 0.00111 2.08312 A32 1.76204 -0.00058 0.00544 0.00150 0.00436 1.76640 A33 1.81248 -0.00024 -0.00877 -0.00198 -0.01030 1.80218 A34 1.91709 -0.00005 0.00924 -0.00264 0.00721 1.92430 D1 0.00378 0.00007 -0.00181 0.00015 -0.00160 0.00217 D2 3.13734 0.00008 -0.00092 -0.00027 -0.00110 3.13624 D3 -3.13699 0.00001 -0.00208 -0.00016 -0.00224 -3.13923 D4 -0.00343 0.00002 -0.00119 -0.00058 -0.00173 -0.00516 D5 0.01662 -0.00008 0.00004 -0.00307 -0.00305 0.01357 D6 -3.13034 -0.00013 0.00024 -0.00358 -0.00338 -3.13372 D7 -3.12580 -0.00002 0.00031 -0.00276 -0.00242 -3.12821 D8 0.01043 -0.00006 0.00051 -0.00327 -0.00274 0.00768 D9 -0.02537 0.00006 0.00292 0.00477 0.00768 -0.01770 D10 3.09725 0.00026 -0.00221 0.00062 -0.00136 3.09588 D11 3.12425 0.00004 0.00203 0.00521 0.00718 3.13144 D12 -0.03631 0.00025 -0.00310 0.00105 -0.00185 -0.03816 D13 0.02687 -0.00018 -0.00227 -0.00687 -0.00919 0.01768 D14 -3.06569 -0.00004 0.00083 -0.00921 -0.00839 -3.07408 D15 -3.09631 -0.00038 0.00272 -0.00269 -0.00014 -3.09645 D16 0.09431 -0.00024 0.00582 -0.00503 0.00066 0.09497 D17 -1.88692 0.00024 0.02731 0.04091 0.06792 -1.81901 D18 0.14680 0.00046 0.02388 0.04154 0.06563 0.21243 D19 2.28752 0.00025 0.01983 0.03572 0.05574 2.34327 D20 1.23583 0.00045 0.02221 0.03670 0.05880 1.29463 D21 -3.01363 0.00066 0.01879 0.03733 0.05651 -2.95712 D22 -0.87290 0.00046 0.01473 0.03150 0.04662 -0.82628 D23 -0.00670 0.00017 0.00053 0.00398 0.00460 -0.00210 D24 3.13782 0.00015 -0.00005 0.00383 0.00381 -3.14155 D25 3.08383 0.00005 -0.00269 0.00682 0.00413 3.08796 D26 -0.05484 0.00002 -0.00327 0.00666 0.00335 -0.05150 D27 -1.22622 0.00007 0.00496 -0.01465 -0.00974 -1.23596 D28 2.89846 -0.00041 0.00307 -0.02058 -0.01766 2.88079 D29 0.91142 -0.00086 0.00402 -0.02047 -0.01695 0.89446 D30 1.96540 0.00020 0.00810 -0.01724 -0.00913 1.95627 D31 -0.19310 -0.00028 0.00621 -0.02317 -0.01705 -0.21016 D32 -2.18014 -0.00074 0.00716 -0.02306 -0.01635 -2.19649 D33 -0.01507 -0.00005 0.00059 0.00096 0.00152 -0.01356 D34 3.13189 0.00000 0.00039 0.00148 0.00184 3.13373 D35 3.12360 -0.00002 0.00118 0.00113 0.00231 3.12590 D36 -0.01263 0.00002 0.00098 0.00164 0.00263 -0.00999 D37 -1.05239 0.00055 -0.04637 0.00661 -0.03913 -1.09152 D38 1.11256 -0.00011 -0.05171 0.00372 -0.04801 1.06455 D39 3.12702 0.00022 -0.04333 0.00529 -0.03771 3.08931 D40 0.64607 -0.00037 -0.04324 -0.03584 -0.07901 0.56706 D41 2.63252 -0.00070 -0.03405 -0.03879 -0.07303 2.55949 D42 -1.48263 0.00007 -0.04159 -0.03877 -0.08016 -1.56279 D43 0.50382 -0.00026 -0.03241 -0.04172 -0.07418 0.42964 D44 2.83568 -0.00036 -0.04832 -0.03920 -0.08752 2.74816 D45 -1.46105 -0.00069 -0.03914 -0.04214 -0.08153 -1.54259 D46 0.28170 -0.00016 0.06021 0.01904 0.07918 0.36088 D47 -1.62437 0.00038 0.06458 0.02145 0.08630 -1.53807 Item Value Threshold Converged? Maximum Force 0.002246 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.211311 0.001800 NO RMS Displacement 0.036291 0.001200 NO Predicted change in Energy=-2.317004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969654 -0.961147 -0.215902 2 6 0 -1.700406 -1.498662 0.014875 3 6 0 -0.607588 -0.649323 0.239054 4 6 0 -0.796992 0.749731 0.208077 5 6 0 -2.069858 1.279016 -0.023480 6 6 0 -3.157407 0.424354 -0.227346 7 1 0 -3.815368 -1.624624 -0.387238 8 1 0 -1.564032 -2.577616 0.027068 9 1 0 -2.216102 2.357640 -0.047443 10 1 0 -4.148439 0.837976 -0.400093 11 6 0 0.409100 1.635546 0.364044 12 1 0 0.818446 1.619021 1.388738 13 1 0 0.224319 2.686805 0.071016 14 6 0 0.739566 -1.192846 0.543563 15 1 0 0.964049 -1.077369 1.626007 16 1 0 0.821061 -2.277304 0.361789 17 8 0 1.403889 1.205245 -0.573704 18 16 0 2.045782 -0.347302 -0.442851 19 8 0 3.197503 -0.344638 0.458221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397559 0.000000 3 C 2.425608 1.402100 0.000000 4 C 2.797736 2.430794 1.412157 0.000000 5 C 2.421774 2.802403 2.434266 1.397838 0.000000 6 C 1.398212 2.424772 2.805689 2.422194 1.398131 7 H 1.088481 2.156531 3.410763 3.886201 3.407382 8 H 2.155871 1.087607 2.162877 3.419409 3.889991 9 H 3.407428 3.891130 3.422167 2.159753 1.088757 10 H 2.158774 3.409537 3.893353 3.407325 2.157974 11 C 4.300597 3.794100 2.503978 1.504543 2.534270 12 H 4.856113 4.236987 2.915601 2.181573 3.232996 13 H 4.857092 4.607153 3.442392 2.194109 2.693334 14 C 3.793255 2.515253 1.484240 2.499434 3.784773 15 H 4.345130 3.142062 2.139370 2.906903 4.180665 16 H 4.054074 2.661659 2.169429 3.435792 4.599267 17 O 4.893788 4.158628 2.854127 2.379612 3.517828 18 S 5.057955 3.945765 2.756190 3.115854 4.445141 19 O 6.234449 5.051518 3.823556 4.149241 5.532936 6 7 8 9 10 6 C 0.000000 7 H 2.157960 0.000000 8 H 3.408137 2.479588 0.000000 9 H 2.157780 4.304828 4.978705 0.000000 10 H 1.087690 2.485055 4.304404 2.483480 0.000000 11 C 3.812703 5.388809 4.664498 2.753621 4.689477 12 H 4.454926 5.928537 5.014191 3.437536 5.336656 13 H 4.079678 5.926001 5.560060 2.465367 4.770863 14 C 4.289061 4.669074 2.736955 4.657383 5.376553 15 H 4.761984 5.214928 3.346423 4.971226 5.823330 16 H 4.845023 4.741678 2.427117 5.556486 5.914505 17 O 4.640601 5.939998 4.845568 3.835270 5.567170 18 S 5.264510 5.998976 4.269178 5.063271 6.306749 19 O 6.437875 7.178685 5.276770 6.071665 7.489870 11 12 13 14 15 11 C 0.000000 12 H 1.103555 0.000000 13 H 1.106868 1.797093 0.000000 14 C 2.853285 2.937200 3.942141 0.000000 15 H 3.043095 2.710723 4.139349 1.111491 0.000000 16 H 3.934477 4.029389 5.008296 1.102602 1.748867 17 O 1.433225 2.089290 2.000517 2.727720 3.200394 18 S 2.694715 2.954234 3.575974 1.842324 2.446082 19 O 3.421284 3.222070 4.263730 2.601575 2.624678 16 17 18 19 16 H 0.000000 17 O 3.652805 0.000000 18 S 2.423281 1.685097 0.000000 19 O 3.064633 2.585354 1.462326 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969229 -0.954432 -0.205874 2 6 0 -1.695467 -1.500275 -0.024886 3 6 0 -0.599197 -0.660799 0.218747 4 6 0 -0.790130 0.737843 0.257869 5 6 0 -2.067519 1.275497 0.075778 6 6 0 -3.158133 0.429748 -0.147920 7 1 0 -3.817570 -1.610370 -0.392562 8 1 0 -1.558134 -2.578371 -0.066556 9 1 0 -2.214943 2.353807 0.105864 10 1 0 -4.152545 0.849525 -0.282090 11 6 0 0.418078 1.617174 0.432975 12 1 0 0.846747 1.552649 1.447821 13 1 0 0.227052 2.680869 0.193773 14 6 0 0.753856 -1.216022 0.471615 15 1 0 0.998697 -1.151733 1.553896 16 1 0 0.832655 -2.290489 0.237006 17 8 0 1.395247 1.233491 -0.542762 18 16 0 2.040585 -0.322493 -0.497968 19 8 0 3.209145 -0.360793 0.380325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4164444 0.6928700 0.5711992 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2504348890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001656 0.000475 0.000844 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.786831269107E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000450886 -0.000012174 0.000000236 2 6 -0.000412740 0.000078733 -0.000027769 3 6 0.000827099 0.001223980 0.000983631 4 6 0.001165382 -0.001125663 0.000282334 5 6 -0.000393480 -0.000127160 0.000054401 6 6 0.000408936 0.000133589 0.000170670 7 1 -0.000305686 -0.000327247 0.000028858 8 1 -0.000017835 -0.000330149 0.000020869 9 1 -0.000072965 0.000325575 -0.000091101 10 1 -0.000360206 0.000224527 -0.000116537 11 6 -0.002140505 -0.000697194 -0.001589025 12 1 0.000872781 -0.000171630 0.001047788 13 1 -0.000026012 0.000573430 -0.000625849 14 6 -0.002000747 0.001004692 -0.000550815 15 1 0.000436415 0.000032598 0.000095655 16 1 0.000015512 -0.000904528 -0.000775974 17 8 0.001107300 -0.000458433 0.001227652 18 16 -0.000468265 -0.000247366 -0.000908692 19 8 0.000914128 0.000804418 0.000773668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002140505 RMS 0.000731726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299225 RMS 0.000379696 Search for a local minimum. Step number 8 out of a maximum of 111 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= -3.10D-04 DEPred=-2.32D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 2.4497D+00 8.5425D-01 Trust test= 1.34D+00 RLast= 2.85D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.00667 0.01001 0.01447 0.01643 Eigenvalues --- 0.02058 0.02060 0.02062 0.02075 0.02079 Eigenvalues --- 0.02084 0.04205 0.06309 0.06570 0.06947 Eigenvalues --- 0.07183 0.09735 0.11236 0.11363 0.11782 Eigenvalues --- 0.14318 0.15985 0.16000 0.16000 0.16025 Eigenvalues --- 0.19068 0.21999 0.22259 0.22396 0.23757 Eigenvalues --- 0.24608 0.26969 0.27852 0.32119 0.34923 Eigenvalues --- 0.36113 0.37229 0.37230 0.37230 0.37242 Eigenvalues --- 0.37242 0.37357 0.37375 0.38386 0.40722 Eigenvalues --- 0.41536 0.43871 0.45348 0.45599 0.54643 Eigenvalues --- 0.86505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.35757754D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.56744 -2.24516 0.67772 Iteration 1 RMS(Cart)= 0.04150758 RMS(Int)= 0.00103249 Iteration 2 RMS(Cart)= 0.00125458 RMS(Int)= 0.00042339 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00042339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64100 -0.00014 -0.00044 -0.00003 -0.00049 2.64051 R2 2.64224 0.00027 -0.00219 0.00255 0.00034 2.64257 R3 2.05693 0.00043 0.00161 0.00002 0.00163 2.05856 R4 2.64958 0.00044 0.00102 0.00150 0.00252 2.65211 R5 2.05528 0.00033 0.00126 0.00003 0.00129 2.05657 R6 2.66859 -0.00104 -0.00283 -0.00043 -0.00375 2.66484 R7 2.80481 -0.00088 0.00114 -0.00287 -0.00217 2.80263 R8 2.64153 0.00046 0.00119 0.00172 0.00294 2.64447 R9 2.84317 -0.00062 -0.00492 0.00302 -0.00195 2.84123 R10 2.64208 -0.00013 -0.00077 0.00022 -0.00055 2.64154 R11 2.05745 0.00033 0.00139 -0.00008 0.00132 2.05877 R12 2.05544 0.00043 0.00178 -0.00006 0.00172 2.05716 R13 2.08542 0.00130 0.00325 0.00194 0.00519 2.09061 R14 2.09168 0.00071 -0.00012 0.00141 0.00130 2.09297 R15 2.70840 -0.00012 -0.00047 0.00096 0.00105 2.70945 R16 2.10041 0.00018 0.00053 0.00004 0.00057 2.10098 R17 2.08362 0.00102 0.00567 -0.00032 0.00535 2.08896 R18 3.48149 0.00048 0.00168 -0.00080 0.00074 3.48222 R19 3.18437 -0.00071 -0.00896 -0.00223 -0.01064 3.17373 R20 2.76340 0.00120 0.00405 0.00009 0.00414 2.76754 A1 2.09950 -0.00007 -0.00059 -0.00034 -0.00099 2.09851 A2 2.09115 -0.00005 -0.00095 0.00018 -0.00074 2.09041 A3 2.09253 0.00011 0.00154 0.00016 0.00173 2.09426 A4 2.09587 -0.00001 0.00178 0.00043 0.00217 2.09804 A5 2.09125 -0.00005 -0.00294 0.00062 -0.00230 2.08895 A6 2.09604 0.00006 0.00115 -0.00106 0.00012 2.09615 A7 2.08529 0.00008 -0.00139 0.00000 -0.00125 2.08405 A8 2.11578 -0.00004 -0.00888 -0.00274 -0.01151 2.10427 A9 2.08178 -0.00003 0.01008 0.00288 0.01276 2.09453 A10 2.09543 0.00010 -0.00024 -0.00020 -0.00049 2.09494 A11 2.06406 0.00002 0.00958 0.00155 0.01129 2.07535 A12 2.12258 -0.00012 -0.00916 -0.00105 -0.01037 2.11221 A13 2.09556 -0.00003 0.00127 0.00046 0.00175 2.09731 A14 2.09564 0.00006 0.00130 -0.00115 0.00015 2.09579 A15 2.09198 -0.00003 -0.00258 0.00068 -0.00190 2.09008 A16 2.09450 -0.00007 -0.00064 -0.00047 -0.00114 2.09335 A17 2.09493 0.00010 0.00149 0.00013 0.00163 2.09656 A18 2.09374 -0.00003 -0.00085 0.00034 -0.00049 2.09325 A19 1.96578 -0.00008 -0.00203 0.00033 -0.00166 1.96412 A20 1.98004 0.00011 0.00158 -0.00190 -0.00080 1.97924 A21 1.88790 0.00064 0.00711 0.00311 0.01111 1.89901 A22 1.89860 0.00022 0.00712 -0.00136 0.00592 1.90452 A23 1.92365 -0.00072 -0.01082 0.00192 -0.00879 1.91487 A24 1.80062 -0.00022 -0.00402 -0.00213 -0.00657 1.79405 A25 1.92311 -0.00015 -0.00457 0.00105 -0.00344 1.91966 A26 1.97516 -0.00004 -0.00515 -0.00299 -0.00825 1.96691 A27 1.94508 0.00075 0.01643 0.00454 0.02144 1.96652 A28 1.82121 0.00028 0.00638 0.00045 0.00694 1.82816 A29 1.90768 -0.00064 -0.00101 -0.00541 -0.00683 1.90085 A30 1.88676 -0.00027 -0.01309 0.00188 -0.01123 1.87553 A31 2.08312 0.00025 0.01255 -0.00507 0.01041 2.09353 A32 1.76640 -0.00057 -0.00238 0.00602 0.00569 1.77208 A33 1.80218 0.00048 -0.00130 0.00243 0.00084 1.80302 A34 1.92430 -0.00032 -0.00433 -0.00237 -0.00734 1.91696 D1 0.00217 0.00005 0.00055 0.00075 0.00130 0.00347 D2 3.13624 0.00004 -0.00016 -0.00045 -0.00072 3.13552 D3 -3.13923 0.00005 0.00002 0.00340 0.00346 -3.13577 D4 -0.00516 0.00004 -0.00070 0.00219 0.00144 -0.00372 D5 0.01357 -0.00003 -0.00485 0.00244 -0.00235 0.01123 D6 -3.13372 -0.00006 -0.00570 0.00228 -0.00341 -3.13712 D7 -3.12821 -0.00003 -0.00432 -0.00021 -0.00451 -3.13272 D8 0.00768 -0.00005 -0.00517 -0.00037 -0.00557 0.00211 D9 -0.01770 -0.00001 0.00710 -0.00574 0.00125 -0.01645 D10 3.09588 0.00011 0.00161 0.00001 0.00138 3.09726 D11 3.13144 0.00000 0.00782 -0.00453 0.00328 3.13472 D12 -0.03816 0.00012 0.00234 0.00122 0.00341 -0.03475 D13 0.01768 -0.00005 -0.01057 0.00759 -0.00279 0.01489 D14 -3.07408 -0.00002 -0.01456 0.00104 -0.01336 -3.08744 D15 -3.09645 -0.00017 -0.00483 0.00204 -0.00253 -3.09898 D16 0.09497 -0.00014 -0.00882 -0.00450 -0.01309 0.08187 D17 -1.81901 -0.00010 0.06025 0.00837 0.06895 -1.75005 D18 0.21243 0.00013 0.06245 0.00777 0.07028 0.28270 D19 2.34327 0.00032 0.05382 0.01145 0.06551 2.40878 D20 1.29463 0.00003 0.05458 0.01406 0.06886 1.36349 D21 -2.95712 0.00025 0.05678 0.01346 0.07018 -2.88693 D22 -0.82628 0.00044 0.04815 0.01714 0.06542 -0.76086 D23 -0.00210 0.00008 0.00631 -0.00445 0.00175 -0.00034 D24 -3.14155 0.00007 0.00607 -0.00407 0.00199 -3.13956 D25 3.08796 0.00004 0.01103 0.00240 0.01318 3.10115 D26 -0.05150 0.00004 0.01079 0.00278 0.01342 -0.03807 D27 -1.23596 0.00008 -0.02365 -0.00657 -0.03023 -1.26619 D28 2.88079 -0.00025 -0.03288 -0.00349 -0.03626 2.84454 D29 0.89446 -0.00044 -0.03338 -0.00177 -0.03467 0.85980 D30 1.95627 0.00011 -0.02801 -0.01325 -0.04121 1.91507 D31 -0.21016 -0.00022 -0.03724 -0.01016 -0.04723 -0.25739 D32 -2.19649 -0.00041 -0.03774 -0.00844 -0.04564 -2.24213 D33 -0.01356 -0.00004 0.00137 -0.00057 0.00080 -0.01276 D34 3.13373 -0.00001 0.00222 -0.00041 0.00185 3.13558 D35 3.12590 -0.00003 0.00161 -0.00096 0.00056 3.12647 D36 -0.00999 0.00000 0.00246 -0.00080 0.00161 -0.00838 D37 -1.09152 0.00047 0.01713 -0.00094 0.01550 -1.07603 D38 1.06455 0.00034 0.01225 0.00274 0.01510 1.07965 D39 3.08931 0.00016 0.01421 0.00090 0.01470 3.10400 D40 0.56706 -0.00034 -0.05068 -0.01805 -0.06876 0.49829 D41 2.55949 -0.00073 -0.05684 -0.01773 -0.07442 2.48507 D42 -1.56279 -0.00021 -0.05526 -0.01868 -0.07389 -1.63668 D43 0.42964 -0.00059 -0.06142 -0.01836 -0.07955 0.35010 D44 2.74816 -0.00007 -0.05541 -0.01746 -0.07287 2.67529 D45 -1.54259 -0.00046 -0.06157 -0.01714 -0.07853 -1.62112 D46 0.36088 -0.00019 0.02222 0.01116 0.03339 0.39427 D47 -1.53807 -0.00035 0.02597 0.00648 0.03235 -1.50573 Item Value Threshold Converged? Maximum Force 0.001299 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.208983 0.001800 NO RMS Displacement 0.041500 0.001200 NO Predicted change in Energy=-1.288483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974009 -0.959815 -0.193145 2 6 0 -1.702122 -1.497032 0.021666 3 6 0 -0.602635 -0.649020 0.225703 4 6 0 -0.790204 0.748214 0.191928 5 6 0 -2.066862 1.278415 -0.025626 6 6 0 -3.159306 0.426137 -0.210416 7 1 0 -3.823384 -1.624703 -0.345316 8 1 0 -1.569051 -2.577018 0.038986 9 1 0 -2.212355 2.357744 -0.053764 10 1 0 -4.151711 0.842662 -0.373783 11 6 0 0.406493 1.646035 0.341542 12 1 0 0.799523 1.659904 1.375581 13 1 0 0.220112 2.686326 0.010285 14 6 0 0.740305 -1.210458 0.510052 15 1 0 0.950277 -1.159792 1.600661 16 1 0 0.815651 -2.284271 0.258601 17 8 0 1.430887 1.204736 -0.559346 18 16 0 2.083265 -0.334415 -0.398023 19 8 0 3.182996 -0.309145 0.568810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397298 0.000000 3 C 2.428053 1.403434 0.000000 4 C 2.799044 2.429343 1.410171 0.000000 5 C 2.420879 2.799710 2.433543 1.399392 0.000000 6 C 1.398390 2.424010 2.807620 2.424512 1.397842 7 H 1.089344 2.156556 3.413393 3.888386 3.408177 8 H 2.154794 1.088292 2.164718 3.418649 3.887976 9 H 3.406720 3.889129 3.421978 2.161821 1.089455 10 H 2.160680 3.410431 3.896208 3.410085 2.158168 11 C 4.301643 3.798347 2.509787 1.503513 2.527339 12 H 4.854212 4.249418 2.935880 2.181615 3.213266 13 H 4.851612 4.603867 3.442070 2.193174 2.685843 14 C 3.788592 2.507208 1.483089 2.506003 3.789673 15 H 4.319462 3.105185 2.136102 2.941817 4.206280 16 H 4.039775 2.648596 2.164871 3.432081 4.591557 17 O 4.921635 4.177663 2.861455 2.388738 3.539001 18 S 5.099914 3.982081 2.775260 3.126812 4.468048 19 O 6.238001 5.057155 3.816312 4.128724 5.516766 6 7 8 9 10 6 C 0.000000 7 H 2.159894 0.000000 8 H 3.407353 2.477218 0.000000 9 H 2.156934 4.305845 4.977381 0.000000 10 H 1.088600 2.489277 4.305197 2.481730 0.000000 11 C 3.808902 5.390859 4.672097 2.742474 4.683409 12 H 4.439583 5.926332 5.034693 3.406086 5.314403 13 H 4.071564 5.921257 5.559201 2.455395 4.760193 14 C 4.290044 4.661600 2.724429 4.665635 5.378502 15 H 4.762756 5.175984 3.285479 5.011230 5.825679 16 H 4.833898 4.724446 2.412620 5.551099 5.903584 17 O 4.668816 5.971507 4.864082 3.854641 5.597404 18 S 5.300773 6.046167 4.308092 5.081200 6.345158 19 O 6.432156 7.187189 5.292061 6.050596 7.484188 11 12 13 14 15 11 C 0.000000 12 H 1.106301 0.000000 13 H 1.107553 1.803688 0.000000 14 C 2.880863 2.998603 3.962990 0.000000 15 H 3.123099 2.832679 4.225525 1.111793 0.000000 16 H 3.952416 4.099319 5.012301 1.105432 1.756048 17 O 1.433780 2.085602 1.996388 2.730142 3.238457 18 S 2.698278 2.961582 3.572524 1.842713 2.441239 19 O 3.403432 3.195148 4.250115 2.604334 2.602566 16 17 18 19 16 H 0.000000 17 O 3.636031 0.000000 18 S 2.416597 1.679467 0.000000 19 O 3.098657 2.575744 1.464517 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986597 -0.944249 -0.181878 2 6 0 -1.711621 -1.495516 -0.030274 3 6 0 -0.603813 -0.662583 0.190205 4 6 0 -0.786702 0.734889 0.237172 5 6 0 -2.066546 1.279312 0.082574 6 6 0 -3.166825 0.441057 -0.119110 7 1 0 -3.842296 -1.597769 -0.347291 8 1 0 -1.582395 -2.575181 -0.075031 9 1 0 -2.208478 2.358939 0.116827 10 1 0 -4.161538 0.868320 -0.233310 11 6 0 0.417046 1.620267 0.403448 12 1 0 0.837214 1.577014 1.425940 13 1 0 0.226108 2.677466 0.134102 14 6 0 0.743926 -1.241987 0.408025 15 1 0 0.982734 -1.251110 1.493829 16 1 0 0.808397 -2.300757 0.096850 17 8 0 1.415622 1.225946 -0.546858 18 16 0 2.065955 -0.321321 -0.486517 19 8 0 3.190848 -0.351313 0.450781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4223979 0.6892989 0.5676586 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0434399318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001305 0.000969 0.001279 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.789118523287E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534339 -0.000433817 0.000175552 2 6 -0.001034636 0.000035579 -0.000094002 3 6 0.000387052 0.000669234 0.000019836 4 6 0.000485886 0.000065612 0.000201495 5 6 -0.000595760 -0.000326951 -0.000101270 6 6 0.000419756 0.000582906 -0.000005357 7 1 -0.000002191 0.000087198 -0.000022629 8 1 0.000088863 0.000012464 -0.000033381 9 1 0.000103715 -0.000013075 -0.000002490 10 1 0.000043958 -0.000092242 0.000040848 11 6 -0.000037043 -0.001443253 -0.000558201 12 1 0.000090860 0.000054146 0.000145743 13 1 -0.000097757 0.000411531 -0.000115453 14 6 -0.000199773 0.000080048 -0.000458469 15 1 0.000349049 -0.000126771 0.000193404 16 1 -0.000006073 -0.000009575 -0.000026947 17 8 -0.000373518 0.000596132 0.000097813 18 16 0.000151638 -0.000336884 0.000655107 19 8 -0.000308365 0.000187720 -0.000111599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001443253 RMS 0.000368943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636967 RMS 0.000176823 Search for a local minimum. Step number 9 out of a maximum of 111 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= -2.29D-04 DEPred=-1.29D-04 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 2.4497D+00 8.3044D-01 Trust test= 1.78D+00 RLast= 2.77D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00625 0.01005 0.01446 0.01525 Eigenvalues --- 0.02058 0.02060 0.02061 0.02076 0.02079 Eigenvalues --- 0.02085 0.04115 0.06213 0.06428 0.06962 Eigenvalues --- 0.06989 0.09756 0.11241 0.11557 0.11922 Eigenvalues --- 0.14544 0.16000 0.16000 0.16010 0.16071 Eigenvalues --- 0.19411 0.21997 0.22014 0.22366 0.23771 Eigenvalues --- 0.24622 0.27008 0.27886 0.32055 0.35167 Eigenvalues --- 0.36166 0.37118 0.37230 0.37230 0.37232 Eigenvalues --- 0.37248 0.37344 0.37512 0.38172 0.40386 Eigenvalues --- 0.41487 0.43712 0.45357 0.45802 0.54642 Eigenvalues --- 0.86923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-8.37743858D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94900 0.63246 -0.74901 0.16755 Iteration 1 RMS(Cart)= 0.02033478 RMS(Int)= 0.00032137 Iteration 2 RMS(Cart)= 0.00034349 RMS(Int)= 0.00015008 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64051 -0.00057 0.00018 -0.00126 -0.00106 2.63945 R2 2.64257 0.00015 -0.00090 0.00107 0.00024 2.64281 R3 2.05856 -0.00005 0.00018 0.00006 0.00023 2.05880 R4 2.65211 0.00042 0.00013 0.00148 0.00157 2.65368 R5 2.05657 0.00000 0.00015 0.00015 0.00030 2.05687 R6 2.66484 -0.00041 -0.00076 -0.00009 -0.00104 2.66380 R7 2.80263 0.00004 0.00153 -0.00097 0.00036 2.80299 R8 2.64447 0.00003 0.00019 0.00047 0.00064 2.64511 R9 2.84123 -0.00064 -0.00080 -0.00170 -0.00241 2.83881 R10 2.64154 -0.00059 0.00003 -0.00123 -0.00116 2.64038 R11 2.05877 -0.00003 0.00017 0.00006 0.00024 2.05901 R12 2.05716 -0.00008 0.00026 -0.00010 0.00016 2.05732 R13 2.09061 0.00017 -0.00023 0.00127 0.00104 2.09165 R14 2.09297 0.00044 -0.00125 0.00225 0.00100 2.09397 R15 2.70945 -0.00061 0.00044 -0.00150 -0.00077 2.70868 R16 2.10098 0.00025 -0.00008 0.00124 0.00116 2.10214 R17 2.08896 0.00002 0.00140 -0.00012 0.00127 2.09024 R18 3.48222 -0.00031 -0.00007 0.00027 0.00001 3.48223 R19 3.17373 0.00011 -0.00463 -0.00015 -0.00463 3.16911 R20 2.76754 -0.00030 0.00161 -0.00071 0.00090 2.76843 A1 2.09851 0.00002 -0.00015 -0.00002 -0.00017 2.09834 A2 2.09041 0.00007 -0.00033 0.00053 0.00020 2.09060 A3 2.09426 -0.00008 0.00049 -0.00051 -0.00002 2.09424 A4 2.09804 -0.00002 0.00046 0.00051 0.00087 2.09890 A5 2.08895 0.00009 -0.00107 0.00064 -0.00037 2.08858 A6 2.09615 -0.00007 0.00060 -0.00115 -0.00049 2.09567 A7 2.08405 -0.00010 -0.00038 -0.00093 -0.00118 2.08287 A8 2.10427 0.00017 -0.00330 -0.00046 -0.00336 2.10091 A9 2.09453 -0.00007 0.00360 0.00140 0.00447 2.09900 A10 2.09494 0.00005 0.00002 0.00023 0.00027 2.09521 A11 2.07535 0.00004 0.00294 -0.00055 0.00211 2.07747 A12 2.11221 -0.00009 -0.00295 0.00026 -0.00243 2.10978 A13 2.09731 0.00003 0.00028 0.00036 0.00057 2.09788 A14 2.09579 -0.00012 0.00063 -0.00126 -0.00059 2.09520 A15 2.09008 0.00009 -0.00090 0.00090 0.00003 2.09011 A16 2.09335 0.00003 -0.00015 -0.00021 -0.00034 2.09301 A17 2.09656 -0.00008 0.00048 -0.00040 0.00007 2.09663 A18 2.09325 0.00005 -0.00033 0.00061 0.00028 2.09353 A19 1.96412 -0.00002 -0.00094 0.00199 0.00103 1.96515 A20 1.97924 -0.00011 0.00058 -0.00031 0.00026 1.97950 A21 1.89901 0.00035 -0.00055 -0.00045 -0.00097 1.89804 A22 1.90452 0.00000 0.00282 -0.00214 0.00071 1.90523 A23 1.91487 -0.00008 -0.00209 0.00153 -0.00052 1.91434 A24 1.79405 -0.00015 0.00005 -0.00077 -0.00072 1.79333 A25 1.91966 0.00014 -0.00317 0.00269 -0.00026 1.91941 A26 1.96691 0.00009 -0.00257 0.00047 -0.00187 1.96504 A27 1.96652 -0.00001 0.00621 0.00338 0.00892 1.97543 A28 1.82816 -0.00006 0.00291 -0.00229 0.00054 1.82869 A29 1.90085 -0.00025 0.00143 -0.00645 -0.00501 1.89585 A30 1.87553 0.00006 -0.00504 0.00149 -0.00316 1.87238 A31 2.09353 -0.00032 0.00279 -0.00580 -0.00290 2.09063 A32 1.77208 0.00008 -0.00003 0.00051 -0.00009 1.77200 A33 1.80302 -0.00003 -0.00236 -0.00012 -0.00237 1.80065 A34 1.91696 -0.00005 0.00070 -0.00020 0.00053 1.91748 D1 0.00347 0.00001 -0.00024 0.00110 0.00088 0.00435 D2 3.13552 0.00001 -0.00022 0.00138 0.00116 3.13668 D3 -3.13577 0.00000 -0.00061 0.00067 0.00008 -3.13569 D4 -0.00372 -0.00001 -0.00058 0.00095 0.00036 -0.00336 D5 0.01123 0.00000 -0.00167 0.00099 -0.00066 0.01057 D6 -3.13712 0.00001 -0.00189 0.00161 -0.00029 -3.13741 D7 -3.13272 0.00001 -0.00131 0.00142 0.00014 -3.13258 D8 0.00211 0.00002 -0.00153 0.00204 0.00051 0.00262 D9 -0.01645 -0.00002 0.00318 -0.00331 -0.00020 -0.01665 D10 3.09726 -0.00007 0.00006 -0.00272 -0.00265 3.09461 D11 3.13472 -0.00002 0.00316 -0.00360 -0.00048 3.13424 D12 -0.03475 -0.00007 0.00004 -0.00300 -0.00293 -0.03768 D13 0.01489 0.00002 -0.00425 0.00347 -0.00070 0.01419 D14 -3.08744 0.00004 -0.00455 0.00532 0.00087 -3.08657 D15 -3.09898 0.00007 -0.00109 0.00291 0.00187 -3.09711 D16 0.08187 0.00009 -0.00139 0.00476 0.00345 0.08532 D17 -1.75005 -0.00003 0.02455 0.00438 0.02895 -1.72110 D18 0.28270 0.00005 0.02458 0.00356 0.02830 0.31101 D19 2.40878 0.00020 0.02077 0.00841 0.02943 2.43821 D20 1.36349 -0.00008 0.02138 0.00494 0.02638 1.38988 D21 -2.88693 0.00000 0.02142 0.00412 0.02574 -2.86120 D22 -0.76086 0.00014 0.01761 0.00897 0.02687 -0.73399 D23 -0.00034 -0.00001 0.00236 -0.00143 0.00091 0.00057 D24 -3.13956 0.00001 0.00214 -0.00127 0.00088 -3.13868 D25 3.10115 -0.00003 0.00286 -0.00333 -0.00059 3.10056 D26 -0.03807 -0.00001 0.00263 -0.00317 -0.00062 -0.03869 D27 -1.26619 -0.00003 -0.00619 -0.00457 -0.01077 -1.27696 D28 2.84454 0.00007 -0.00971 -0.00304 -0.01277 2.83177 D29 0.85980 0.00010 -0.00977 -0.00164 -0.01143 0.84836 D30 1.91507 -0.00001 -0.00659 -0.00271 -0.00924 1.90582 D31 -0.25739 0.00009 -0.01011 -0.00117 -0.01124 -0.26864 D32 -2.24213 0.00011 -0.01017 0.00022 -0.00991 -2.25204 D33 -0.01276 0.00000 0.00059 -0.00081 -0.00024 -0.01300 D34 3.13558 -0.00001 0.00081 -0.00143 -0.00061 3.13497 D35 3.12647 -0.00002 0.00082 -0.00098 -0.00021 3.12625 D36 -0.00838 -0.00003 0.00104 -0.00160 -0.00058 -0.00896 D37 -1.07603 -0.00005 -0.00414 -0.01666 -0.02079 -1.09682 D38 1.07965 0.00011 -0.00705 -0.01350 -0.02049 1.05917 D39 3.10400 0.00000 -0.00455 -0.01568 -0.02026 3.08374 D40 0.49829 -0.00021 -0.02435 -0.02200 -0.04629 0.45200 D41 2.48507 -0.00024 -0.02442 -0.02208 -0.04653 2.43854 D42 -1.63668 -0.00021 -0.02544 -0.02310 -0.04835 -1.68504 D43 0.35010 -0.00024 -0.02551 -0.02318 -0.04859 0.30150 D44 2.67529 -0.00005 -0.02696 -0.01805 -0.04498 2.63031 D45 -1.62112 -0.00008 -0.02703 -0.01813 -0.04522 -1.66634 D46 0.39427 0.00000 0.01915 0.02527 0.04436 0.43863 D47 -1.50573 0.00002 0.02151 0.02525 0.04686 -1.45886 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.120270 0.001800 NO RMS Displacement 0.020310 0.001200 NO Predicted change in Energy=-3.562831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.975542 -0.958346 -0.184424 2 6 0 -1.703100 -1.496311 0.021394 3 6 0 -0.600328 -0.649613 0.218767 4 6 0 -0.787511 0.747158 0.186811 5 6 0 -2.065415 1.278402 -0.022926 6 6 0 -3.159644 0.427906 -0.200598 7 1 0 -3.826599 -1.622490 -0.331239 8 1 0 -1.570964 -2.576600 0.036825 9 1 0 -2.209646 2.358045 -0.050338 10 1 0 -4.152789 0.845462 -0.357274 11 6 0 0.407734 1.646242 0.327339 12 1 0 0.802869 1.669942 1.360986 13 1 0 0.221089 2.683600 -0.014567 14 6 0 0.741288 -1.217889 0.496701 15 1 0 0.944612 -1.194920 1.590128 16 1 0 0.816422 -2.285708 0.218154 17 8 0 1.430666 1.196495 -0.570379 18 16 0 2.100397 -0.328319 -0.373415 19 8 0 3.164329 -0.278554 0.632454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.428893 1.404265 0.000000 4 C 2.798935 2.428749 1.409620 0.000000 5 C 2.420218 2.798619 2.433544 1.399731 0.000000 6 C 1.398516 2.423512 2.808383 2.424669 1.397229 7 H 1.089468 2.156274 3.414355 3.888401 3.407639 8 H 2.154191 1.088449 2.165298 3.418137 3.887041 9 H 3.406321 3.888162 3.421744 2.161866 1.089580 10 H 2.160905 3.410025 3.897057 3.410394 2.157859 11 C 4.300271 3.798008 2.509766 1.502235 2.524768 12 H 4.855159 4.254356 2.941761 2.181633 3.208670 13 H 4.848821 4.601679 3.440854 2.192631 2.683794 14 C 3.787627 2.505688 1.483280 2.508918 3.791973 15 H 4.309595 3.092272 2.136546 2.956555 4.216578 16 H 4.037691 2.647613 2.164252 3.431015 4.589769 17 O 4.920058 4.173954 2.855836 2.386535 3.539632 18 S 5.118379 3.998333 2.783491 3.132175 4.478658 19 O 6.231166 5.054522 3.805452 4.107034 5.495803 6 7 8 9 10 6 C 0.000000 7 H 2.160097 0.000000 8 H 3.406953 2.476628 0.000000 9 H 2.156505 4.305590 4.976569 0.000000 10 H 1.088687 2.489552 4.304840 2.481516 0.000000 11 C 3.806474 5.389611 4.672477 2.738609 4.680631 12 H 4.436519 5.927538 5.041984 3.397141 5.309494 13 H 4.068429 5.918316 5.557319 2.452700 4.756785 14 C 4.290937 4.659912 2.721046 4.668466 5.379469 15 H 4.762896 5.161291 3.263420 5.026335 5.825722 16 H 4.831993 4.722217 2.411868 5.549200 5.901559 17 O 4.668877 5.970151 4.859498 3.856360 5.598536 18 S 5.316932 6.066789 4.324575 5.088949 6.362417 19 O 6.417608 7.183867 5.297055 6.024738 7.468815 11 12 13 14 15 11 C 0.000000 12 H 1.106851 0.000000 13 H 1.108082 1.805025 0.000000 14 C 2.888458 3.015020 3.969083 0.000000 15 H 3.155167 2.877505 4.259278 1.112407 0.000000 16 H 3.954641 4.117453 5.010250 1.106106 1.757431 17 O 1.433373 2.085294 1.995866 2.728215 3.259280 18 S 2.693521 2.946993 3.568224 1.842719 2.437690 19 O 3.375908 3.147045 4.225595 2.602289 2.585345 16 17 18 19 16 H 0.000000 17 O 3.622820 0.000000 18 S 2.414522 1.677019 0.000000 19 O 3.116566 2.574522 1.464992 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992925 -0.937280 -0.171436 2 6 0 -1.718402 -1.492523 -0.036621 3 6 0 -0.604525 -0.664167 0.175664 4 6 0 -0.783312 0.732977 0.230919 5 6 0 -2.063457 1.281765 0.091969 6 6 0 -3.168220 0.448424 -0.101142 7 1 0 -3.852455 -1.587573 -0.330396 8 1 0 -1.593037 -2.572496 -0.088230 9 1 0 -2.201281 2.361852 0.131959 10 1 0 -4.162883 0.879238 -0.202545 11 6 0 0.421608 1.616502 0.386683 12 1 0 0.848217 1.577843 1.407286 13 1 0 0.231525 2.672959 0.111707 14 6 0 0.741134 -1.254218 0.378541 15 1 0 0.977843 -1.296168 1.464663 16 1 0 0.800646 -2.304288 0.036076 17 8 0 1.413690 1.215021 -0.566808 18 16 0 2.078968 -0.321930 -0.479744 19 8 0 3.173375 -0.336191 0.494048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4264979 0.6887335 0.5675361 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1044568111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000124 0.000321 0.000575 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.789499216910E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356135 -0.000510775 0.000053434 2 6 -0.000606934 -0.000024889 -0.000045109 3 6 0.000216412 0.000260105 0.000086219 4 6 0.000074425 -0.000182922 0.000073305 5 6 -0.000583401 -0.000103894 -0.000084828 6 6 0.000141198 0.000577724 0.000006008 7 1 0.000032011 0.000130952 0.000000189 8 1 0.000108659 0.000084051 -0.000007503 9 1 0.000102514 -0.000051133 0.000011218 10 1 0.000075046 -0.000123654 0.000035934 11 6 0.000287726 -0.000639167 -0.000164591 12 1 -0.000068499 0.000145474 0.000019764 13 1 -0.000123641 0.000260771 0.000066037 14 6 0.000138581 -0.000287862 -0.000347802 15 1 0.000064670 -0.000115903 0.000099656 16 1 -0.000136751 0.000208832 0.000085561 17 8 0.000099580 0.000944730 -0.000276277 18 16 0.000035508 -0.000748464 0.000599080 19 8 -0.000213240 0.000176023 -0.000210295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944730 RMS 0.000286689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599182 RMS 0.000133308 Search for a local minimum. Step number 10 out of a maximum of 111 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 8 9 10 DE= -3.81D-05 DEPred=-3.56D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.4497D+00 4.6541D-01 Trust test= 1.07D+00 RLast= 1.55D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00627 0.01000 0.01444 0.01510 Eigenvalues --- 0.02058 0.02060 0.02062 0.02076 0.02080 Eigenvalues --- 0.02086 0.04104 0.06142 0.06435 0.06971 Eigenvalues --- 0.07080 0.10102 0.11261 0.11536 0.11954 Eigenvalues --- 0.14510 0.16000 0.16001 0.16013 0.16080 Eigenvalues --- 0.19465 0.21999 0.22258 0.22412 0.23814 Eigenvalues --- 0.24639 0.27468 0.28128 0.32023 0.35175 Eigenvalues --- 0.36550 0.37189 0.37230 0.37230 0.37241 Eigenvalues --- 0.37256 0.37362 0.37610 0.38894 0.40572 Eigenvalues --- 0.41739 0.43683 0.45473 0.45614 0.54994 Eigenvalues --- 0.86970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.05033507D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34632 -0.05494 -0.64837 0.54364 -0.18666 Iteration 1 RMS(Cart)= 0.01446081 RMS(Int)= 0.00027912 Iteration 2 RMS(Cart)= 0.00016603 RMS(Int)= 0.00024547 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63945 -0.00036 -0.00029 -0.00111 -0.00137 2.63808 R2 2.64281 0.00026 0.00065 0.00001 0.00073 2.64354 R3 2.05880 -0.00010 0.00006 -0.00032 -0.00026 2.05854 R4 2.65368 0.00016 0.00100 0.00021 0.00118 2.65486 R5 2.05687 -0.00007 0.00010 -0.00021 -0.00011 2.05676 R6 2.66380 -0.00008 -0.00077 -0.00017 -0.00085 2.66295 R7 2.80299 -0.00003 -0.00038 0.00064 0.00030 2.80329 R8 2.64511 0.00022 0.00077 0.00034 0.00108 2.64618 R9 2.83881 0.00016 0.00007 -0.00024 -0.00006 2.83875 R10 2.64038 -0.00033 -0.00027 -0.00109 -0.00132 2.63906 R11 2.05901 -0.00006 0.00004 -0.00016 -0.00011 2.05889 R12 2.05732 -0.00012 0.00003 -0.00035 -0.00032 2.05700 R13 2.09165 0.00000 0.00068 -0.00036 0.00032 2.09197 R14 2.09397 0.00024 0.00031 0.00056 0.00087 2.09485 R15 2.70868 0.00000 0.00041 -0.00034 0.00001 2.70870 R16 2.10214 0.00011 0.00035 0.00043 0.00078 2.10292 R17 2.09024 -0.00023 0.00054 -0.00056 -0.00002 2.09022 R18 3.48223 -0.00016 -0.00042 -0.00013 -0.00063 3.48160 R19 3.16911 0.00060 -0.00338 0.00225 -0.00126 3.16784 R20 2.76843 -0.00029 0.00072 -0.00034 0.00038 2.76881 A1 2.09834 0.00003 -0.00021 0.00011 -0.00006 2.09827 A2 2.09060 0.00007 0.00006 0.00062 0.00067 2.09127 A3 2.09424 -0.00010 0.00015 -0.00074 -0.00060 2.09364 A4 2.09890 0.00001 0.00049 0.00019 0.00061 2.09951 A5 2.08858 0.00011 -0.00017 0.00062 0.00049 2.08907 A6 2.09567 -0.00012 -0.00033 -0.00081 -0.00110 2.09457 A7 2.08287 -0.00002 -0.00043 -0.00030 -0.00067 2.08220 A8 2.10091 -0.00005 -0.00272 -0.00054 -0.00296 2.09796 A9 2.09900 0.00006 0.00317 0.00081 0.00360 2.10260 A10 2.09521 -0.00003 0.00004 -0.00010 -0.00003 2.09518 A11 2.07747 0.00005 0.00183 0.00064 0.00214 2.07961 A12 2.10978 -0.00002 -0.00181 -0.00057 -0.00209 2.10769 A13 2.09788 0.00000 0.00038 0.00010 0.00041 2.09828 A14 2.09520 -0.00010 -0.00040 -0.00057 -0.00094 2.09425 A15 2.09011 0.00010 0.00003 0.00048 0.00054 2.09065 A16 2.09301 0.00001 -0.00029 0.00001 -0.00026 2.09275 A17 2.09663 -0.00009 0.00016 -0.00065 -0.00051 2.09612 A18 2.09353 0.00008 0.00013 0.00065 0.00076 2.09430 A19 1.96515 -0.00007 0.00023 -0.00038 -0.00021 1.96494 A20 1.97950 -0.00004 -0.00052 -0.00073 -0.00101 1.97848 A21 1.89804 0.00013 0.00027 0.00151 0.00139 1.89943 A22 1.90523 -0.00008 0.00054 -0.00170 -0.00122 1.90401 A23 1.91434 0.00008 0.00029 0.00005 0.00032 1.91466 A24 1.79333 -0.00001 -0.00078 0.00148 0.00090 1.79423 A25 1.91941 -0.00001 -0.00069 0.00000 -0.00054 1.91887 A26 1.96504 0.00000 -0.00229 -0.00042 -0.00246 1.96259 A27 1.97543 -0.00006 0.00606 -0.00005 0.00520 1.98063 A28 1.82869 -0.00005 0.00110 -0.00102 -0.00005 1.82864 A29 1.89585 -0.00002 -0.00293 0.00108 -0.00160 1.89425 A30 1.87238 0.00015 -0.00168 0.00040 -0.00097 1.87140 A31 2.09063 -0.00045 -0.00134 -0.00149 -0.00410 2.08653 A32 1.77200 0.00028 0.00261 0.00148 0.00263 1.77463 A33 1.80065 0.00007 -0.00099 0.00017 -0.00060 1.80005 A34 1.91748 -0.00013 -0.00022 -0.00119 -0.00105 1.91643 D1 0.00435 -0.00001 0.00041 -0.00018 0.00024 0.00459 D2 3.13668 -0.00002 0.00015 0.00059 0.00078 3.13746 D3 -3.13569 0.00001 0.00086 -0.00079 0.00007 -3.13562 D4 -0.00336 0.00000 0.00061 -0.00002 0.00061 -0.00275 D5 0.01057 0.00002 0.00020 -0.00015 0.00003 0.01060 D6 -3.13741 0.00002 0.00023 0.00015 0.00036 -3.13705 D7 -3.13258 0.00001 -0.00026 0.00046 0.00021 -3.13238 D8 0.00262 0.00001 -0.00023 0.00076 0.00053 0.00315 D9 -0.01665 -0.00002 -0.00109 0.00083 -0.00025 -0.01690 D10 3.09461 -0.00007 -0.00106 -0.00032 -0.00129 3.09332 D11 3.13424 -0.00001 -0.00083 0.00005 -0.00079 3.13345 D12 -0.03768 -0.00006 -0.00080 -0.00110 -0.00184 -0.03952 D13 0.01419 0.00004 0.00117 -0.00115 -0.00002 0.01417 D14 -3.08657 0.00004 -0.00021 -0.00031 -0.00055 -3.08712 D15 -3.09711 0.00009 0.00123 0.00002 0.00114 -3.09597 D16 0.08532 0.00008 -0.00014 0.00086 0.00061 0.08593 D17 -1.72110 0.00005 0.01860 0.00507 0.02350 -1.69760 D18 0.31101 -0.00002 0.01798 0.00353 0.02159 0.33260 D19 2.43821 0.00012 0.01863 0.00371 0.02235 2.46057 D20 1.38988 0.00000 0.01856 0.00389 0.02237 1.41224 D21 -2.86120 -0.00006 0.01795 0.00236 0.02046 -2.84074 D22 -0.73399 0.00008 0.01859 0.00253 0.02122 -0.71277 D23 0.00057 -0.00003 -0.00057 0.00082 0.00029 0.00086 D24 -3.13868 -0.00002 -0.00050 0.00067 0.00018 -3.13849 D25 3.10056 -0.00002 0.00091 0.00000 0.00093 3.10149 D26 -0.03869 -0.00001 0.00098 -0.00015 0.00083 -0.03786 D27 -1.27696 -0.00005 -0.00675 -0.00246 -0.00920 -1.28615 D28 2.83177 0.00016 -0.00725 0.00075 -0.00656 2.82520 D29 0.84836 0.00011 -0.00613 -0.00160 -0.00796 0.84041 D30 1.90582 -0.00005 -0.00818 -0.00163 -0.00978 1.89604 D31 -0.26864 0.00015 -0.00867 0.00158 -0.00715 -0.27579 D32 -2.25204 0.00010 -0.00756 -0.00076 -0.00854 -2.26058 D33 -0.01300 0.00000 -0.00012 -0.00017 -0.00030 -0.01330 D34 3.13497 0.00000 -0.00015 -0.00046 -0.00062 3.13434 D35 3.12625 -0.00002 -0.00018 -0.00002 -0.00020 3.12606 D36 -0.00896 -0.00002 -0.00021 -0.00031 -0.00052 -0.00948 D37 -1.09682 0.00010 -0.01033 0.00120 -0.00875 -1.10556 D38 1.05917 0.00016 -0.00966 0.00175 -0.00789 1.05128 D39 3.08374 0.00009 -0.00947 0.00057 -0.00869 3.07505 D40 0.45200 -0.00015 -0.02801 -0.00343 -0.03147 0.42053 D41 2.43854 -0.00016 -0.02760 -0.00414 -0.03189 2.40665 D42 -1.68504 -0.00008 -0.02904 -0.00417 -0.03312 -1.71815 D43 0.30150 -0.00010 -0.02863 -0.00488 -0.03354 0.26797 D44 2.63031 -0.00009 -0.02809 -0.00370 -0.03182 2.59849 D45 -1.66634 -0.00010 -0.02768 -0.00441 -0.03223 -1.69857 D46 0.43863 0.00000 0.02489 0.00116 0.02593 0.46456 D47 -1.45886 -0.00016 0.02495 0.00070 0.02576 -1.43310 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.081262 0.001800 NO RMS Displacement 0.014451 0.001200 NO Predicted change in Energy=-1.013119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976151 -0.957684 -0.177670 2 6 0 -1.703688 -1.495991 0.022106 3 6 0 -0.598510 -0.650134 0.214003 4 6 0 -0.785053 0.746271 0.182116 5 6 0 -2.064179 1.278239 -0.022060 6 6 0 -3.159487 0.429057 -0.193755 7 1 0 -3.828611 -1.620756 -0.320111 8 1 0 -1.571474 -2.576219 0.036888 9 1 0 -2.206965 2.358014 -0.049446 10 1 0 -4.153228 0.846587 -0.345469 11 6 0 0.409282 1.647375 0.316996 12 1 0 0.802880 1.679591 1.351182 13 1 0 0.220378 2.682628 -0.031482 14 6 0 0.741930 -1.223947 0.487041 15 1 0 0.939244 -1.223158 1.582228 16 1 0 0.815495 -2.286297 0.187956 17 8 0 1.434363 1.193653 -0.576270 18 16 0 2.111196 -0.323985 -0.355314 19 8 0 3.150448 -0.258742 0.675456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396011 0.000000 3 C 2.429233 1.404890 0.000000 4 C 2.798897 2.428422 1.409171 0.000000 5 C 2.419764 2.797902 2.433625 1.400300 0.000000 6 C 1.398900 2.423171 2.808829 2.424839 1.396528 7 H 1.089330 2.155916 3.414811 3.888225 3.406791 8 H 2.153789 1.088389 2.165140 3.417381 3.886267 9 H 3.406163 3.887385 3.421329 2.161752 1.089520 10 H 2.160800 3.409256 3.897332 3.410720 2.157554 11 C 4.300254 3.798993 2.510936 1.502203 2.523733 12 H 4.855274 4.258362 2.946980 2.181589 3.204201 13 H 4.846756 4.600626 3.440660 2.192257 2.681715 14 C 3.786406 2.504241 1.483439 2.511258 3.793991 15 H 4.300935 3.081154 2.136607 2.968530 4.225077 16 H 4.034288 2.645444 2.162665 3.429032 4.587215 17 O 4.923390 4.176074 2.855985 2.387698 3.543176 18 S 5.129741 4.008664 2.788011 3.134093 4.484634 19 O 6.225075 5.051760 3.797474 4.091650 5.480982 6 7 8 9 10 6 C 0.000000 7 H 2.159959 0.000000 8 H 3.406855 2.476898 0.000000 9 H 2.156154 4.305067 4.975737 0.000000 10 H 1.088516 2.488734 4.304329 2.481931 0.000000 11 C 3.805428 5.389464 4.673393 2.735697 4.679382 12 H 4.432948 5.927581 5.047459 3.388390 5.304293 13 H 4.065514 5.915803 5.556157 2.449018 4.753742 14 C 4.291499 4.658197 2.717189 4.670573 5.379847 15 H 4.762723 5.148730 3.243849 5.038432 5.825215 16 H 4.829010 4.718983 2.409253 5.546283 5.898111 17 O 4.672728 5.973726 4.860344 3.859087 5.603114 18 S 5.326658 6.079816 4.334563 5.092465 6.372860 19 O 6.406549 7.180076 5.298586 6.006227 7.457058 11 12 13 14 15 11 C 0.000000 12 H 1.107022 0.000000 13 H 1.108545 1.804758 0.000000 14 C 2.895524 3.030014 3.975200 0.000000 15 H 3.181451 2.915121 4.286724 1.112820 0.000000 16 H 3.956695 4.132979 5.009245 1.106097 1.757718 17 O 1.433380 2.085660 1.996898 2.730363 3.277992 18 S 2.689754 2.939071 3.566481 1.842385 2.436402 19 O 3.357940 3.118463 4.211499 2.601553 2.577161 16 17 18 19 16 H 0.000000 17 O 3.616225 0.000000 18 S 2.413431 1.676351 0.000000 19 O 3.130597 2.573172 1.465191 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997192 -0.932281 -0.163900 2 6 0 -1.723530 -1.490338 -0.040586 3 6 0 -0.605226 -0.665283 0.165315 4 6 0 -0.780521 0.731652 0.225355 5 6 0 -2.061043 1.283697 0.097488 6 6 0 -3.168840 0.454015 -0.088798 7 1 0 -3.859683 -1.579630 -0.317808 8 1 0 -1.600339 -2.570288 -0.096483 9 1 0 -2.195225 2.364041 0.141142 10 1 0 -4.163398 0.886710 -0.180984 11 6 0 0.425471 1.614761 0.374751 12 1 0 0.853571 1.580665 1.395077 13 1 0 0.234113 2.670729 0.096930 14 6 0 0.738503 -1.263740 0.357240 15 1 0 0.972194 -1.331645 1.443125 16 1 0 0.792780 -2.306145 -0.008679 17 8 0 1.416220 1.210020 -0.578759 18 16 0 2.086755 -0.322819 -0.474185 19 8 0 3.160301 -0.328048 0.522940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4268956 0.6884901 0.5673874 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1160724182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000201 0.000275 0.000546 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.789625643311E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096011 -0.000330879 -0.000004360 2 6 -0.000211060 -0.000079030 -0.000031862 3 6 0.000133430 0.000292684 0.000097744 4 6 0.000130942 -0.000194724 -0.000016170 5 6 -0.000226345 0.000012998 -0.000026763 6 6 -0.000017882 0.000339281 0.000005413 7 1 -0.000017044 0.000058532 -0.000003567 8 1 0.000060720 0.000018666 0.000011510 9 1 0.000057311 -0.000006015 0.000010278 10 1 0.000004087 -0.000063118 0.000008857 11 6 0.000121718 -0.000240357 -0.000094751 12 1 -0.000043496 0.000095904 -0.000020443 13 1 -0.000028095 0.000059033 0.000057752 14 6 0.000154096 -0.000190590 -0.000178867 15 1 -0.000031506 -0.000038440 0.000009359 16 1 -0.000057037 0.000126407 0.000062344 17 8 -0.000164335 0.000924648 -0.000058520 18 16 0.000173377 -0.000935186 0.000344949 19 8 -0.000134891 0.000150185 -0.000172903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935186 RMS 0.000218445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000752451 RMS 0.000100485 Search for a local minimum. Step number 11 out of a maximum of 111 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 8 9 10 11 DE= -1.26D-05 DEPred=-1.01D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.4497D+00 3.1827D-01 Trust test= 1.25D+00 RLast= 1.06D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00662 0.00998 0.01445 0.01517 Eigenvalues --- 0.02058 0.02059 0.02062 0.02076 0.02081 Eigenvalues --- 0.02086 0.04073 0.06066 0.06398 0.06904 Eigenvalues --- 0.07031 0.10090 0.11257 0.11463 0.11981 Eigenvalues --- 0.14102 0.15873 0.16000 0.16002 0.16026 Eigenvalues --- 0.19010 0.21999 0.22261 0.22381 0.23887 Eigenvalues --- 0.24652 0.27445 0.28280 0.31849 0.34630 Eigenvalues --- 0.36709 0.37076 0.37214 0.37230 0.37232 Eigenvalues --- 0.37247 0.37287 0.37518 0.39361 0.40471 Eigenvalues --- 0.41713 0.43762 0.45026 0.45524 0.55315 Eigenvalues --- 0.86774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.01504656D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55213 -0.75013 0.24432 -0.11297 0.06665 Iteration 1 RMS(Cart)= 0.00413270 RMS(Int)= 0.00005247 Iteration 2 RMS(Cart)= 0.00001176 RMS(Int)= 0.00005164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63808 -0.00006 -0.00066 0.00007 -0.00059 2.63749 R2 2.64354 0.00024 0.00049 0.00040 0.00087 2.64441 R3 2.05854 -0.00002 -0.00007 0.00000 -0.00007 2.05846 R4 2.65486 0.00014 0.00045 0.00047 0.00093 2.65579 R5 2.05676 -0.00001 -0.00003 0.00003 0.00001 2.05676 R6 2.66295 -0.00006 -0.00035 -0.00042 -0.00078 2.66217 R7 2.80329 0.00001 -0.00040 0.00054 0.00015 2.80344 R8 2.64618 0.00016 0.00059 0.00018 0.00077 2.64696 R9 2.83875 0.00007 0.00024 -0.00069 -0.00047 2.83828 R10 2.63906 -0.00004 -0.00059 0.00003 -0.00057 2.63848 R11 2.05889 -0.00001 -0.00001 0.00000 -0.00002 2.05888 R12 2.05700 -0.00003 -0.00010 -0.00002 -0.00012 2.05688 R13 2.09197 -0.00003 0.00048 -0.00027 0.00021 2.09218 R14 2.09485 0.00004 0.00074 -0.00019 0.00055 2.09540 R15 2.70870 -0.00009 0.00000 -0.00074 -0.00077 2.70793 R16 2.10292 0.00000 0.00029 -0.00005 0.00024 2.10316 R17 2.09022 -0.00014 -0.00011 -0.00021 -0.00031 2.08991 R18 3.48160 -0.00013 -0.00016 -0.00063 -0.00076 3.48085 R19 3.16784 0.00075 0.00074 0.00184 0.00260 3.17044 R20 2.76881 -0.00021 -0.00006 -0.00019 -0.00025 2.76856 A1 2.09827 -0.00002 -0.00003 -0.00012 -0.00015 2.09812 A2 2.09127 0.00007 0.00034 0.00039 0.00073 2.09201 A3 2.09364 -0.00005 -0.00032 -0.00027 -0.00058 2.09306 A4 2.09951 0.00001 0.00022 0.00005 0.00029 2.09981 A5 2.08907 0.00006 0.00039 0.00019 0.00057 2.08964 A6 2.09457 -0.00007 -0.00062 -0.00024 -0.00086 2.09370 A7 2.08220 0.00001 -0.00016 -0.00002 -0.00020 2.08200 A8 2.09796 -0.00011 -0.00092 -0.00039 -0.00139 2.09657 A9 2.10260 0.00010 0.00109 0.00042 0.00160 2.10420 A10 2.09518 -0.00001 -0.00011 0.00008 -0.00003 2.09514 A11 2.07961 0.00007 0.00089 0.00033 0.00129 2.08090 A12 2.10769 -0.00006 -0.00074 -0.00040 -0.00119 2.10649 A13 2.09828 0.00002 0.00018 0.00008 0.00027 2.09855 A14 2.09425 -0.00007 -0.00050 -0.00030 -0.00081 2.09344 A15 2.09065 0.00005 0.00033 0.00022 0.00054 2.09119 A16 2.09275 -0.00002 -0.00011 -0.00006 -0.00018 2.09258 A17 2.09612 -0.00005 -0.00028 -0.00027 -0.00055 2.09557 A18 2.09430 0.00007 0.00039 0.00034 0.00073 2.09503 A19 1.96494 -0.00002 -0.00022 0.00009 -0.00011 1.96483 A20 1.97848 0.00002 -0.00070 -0.00002 -0.00075 1.97773 A21 1.89943 0.00000 0.00207 0.00000 0.00212 1.90155 A22 1.90401 -0.00006 -0.00101 -0.00033 -0.00134 1.90267 A23 1.91466 0.00007 -0.00017 0.00022 0.00004 1.91471 A24 1.79423 -0.00001 0.00009 0.00006 0.00012 1.79434 A25 1.91887 -0.00005 0.00035 -0.00040 -0.00010 1.91877 A26 1.96259 0.00002 -0.00078 0.00018 -0.00066 1.96193 A27 1.98063 -0.00005 0.00098 -0.00017 0.00102 1.98165 A28 1.82864 -0.00002 -0.00039 0.00003 -0.00033 1.82831 A29 1.89425 0.00005 -0.00067 0.00052 -0.00018 1.89407 A30 1.87140 0.00005 0.00039 -0.00013 0.00016 1.87156 A31 2.08653 -0.00019 -0.00128 -0.00009 -0.00116 2.08537 A32 1.77463 0.00007 0.00144 0.00011 0.00188 1.77650 A33 1.80005 0.00012 0.00087 0.00020 0.00101 1.80106 A34 1.91643 -0.00012 -0.00150 -0.00117 -0.00273 1.91370 D1 0.00459 -0.00001 0.00013 -0.00015 -0.00003 0.00456 D2 3.13746 -0.00002 0.00024 -0.00017 0.00006 3.13752 D3 -3.13562 0.00000 0.00033 -0.00023 0.00010 -3.13551 D4 -0.00275 0.00000 0.00045 -0.00025 0.00019 -0.00256 D5 0.01060 0.00001 0.00024 0.00000 0.00024 0.01084 D6 -3.13705 0.00001 0.00032 0.00011 0.00044 -3.13661 D7 -3.13238 0.00000 0.00004 0.00008 0.00011 -3.13227 D8 0.00315 0.00000 0.00012 0.00019 0.00031 0.00346 D9 -0.01690 -0.00001 -0.00055 0.00021 -0.00034 -0.01724 D10 3.09332 -0.00003 -0.00004 0.00029 0.00023 3.09355 D11 3.13345 0.00000 -0.00067 0.00022 -0.00044 3.13301 D12 -0.03952 -0.00002 -0.00015 0.00030 0.00013 -0.03939 D13 0.01417 0.00002 0.00061 -0.00011 0.00050 0.01466 D14 -3.08712 0.00000 -0.00054 -0.00072 -0.00128 -3.08840 D15 -3.09597 0.00005 0.00015 -0.00018 -0.00002 -3.09598 D16 0.08593 0.00003 -0.00100 -0.00079 -0.00179 0.08414 D17 -1.69760 0.00002 0.00591 0.00117 0.00710 -1.69051 D18 0.33260 -0.00003 0.00520 0.00106 0.00622 0.33882 D19 2.46057 0.00002 0.00583 0.00090 0.00669 2.46726 D20 1.41224 0.00000 0.00640 0.00124 0.00764 1.41988 D21 -2.84074 -0.00005 0.00569 0.00113 0.00676 -2.83398 D22 -0.71277 0.00000 0.00632 0.00097 0.00723 -0.70553 D23 0.00086 -0.00002 -0.00025 -0.00004 -0.00029 0.00057 D24 -3.13849 -0.00002 -0.00023 -0.00016 -0.00039 -3.13889 D25 3.10149 0.00000 0.00097 0.00060 0.00157 3.10306 D26 -0.03786 0.00001 0.00098 0.00048 0.00146 -0.03640 D27 -1.28615 0.00000 -0.00370 0.00001 -0.00369 -1.28984 D28 2.82520 0.00008 -0.00160 0.00040 -0.00118 2.82402 D29 0.84041 0.00008 -0.00260 0.00035 -0.00222 0.83819 D30 1.89604 -0.00003 -0.00487 -0.00062 -0.00550 1.89054 D31 -0.27579 0.00006 -0.00277 -0.00023 -0.00300 -0.27879 D32 -2.26058 0.00005 -0.00378 -0.00028 -0.00403 -2.26462 D33 -0.01330 0.00000 -0.00018 0.00010 -0.00008 -0.01338 D34 3.13434 0.00000 -0.00026 -0.00002 -0.00028 3.13407 D35 3.12606 0.00000 -0.00020 0.00021 0.00002 3.12608 D36 -0.00948 0.00000 -0.00027 0.00010 -0.00017 -0.00966 D37 -1.10556 0.00008 0.00261 0.00038 0.00294 -1.10263 D38 1.05128 0.00010 0.00360 0.00063 0.00422 1.05549 D39 3.07505 0.00006 0.00241 0.00038 0.00276 3.07781 D40 0.42053 -0.00005 -0.00613 -0.00060 -0.00676 0.41377 D41 2.40665 -0.00012 -0.00697 -0.00176 -0.00872 2.39793 D42 -1.71815 0.00001 -0.00679 -0.00035 -0.00719 -1.72535 D43 0.26797 -0.00006 -0.00764 -0.00151 -0.00915 0.25881 D44 2.59849 -0.00001 -0.00620 -0.00058 -0.00680 2.59170 D45 -1.69857 -0.00008 -0.00705 -0.00174 -0.00876 -1.70733 D46 0.46456 -0.00001 0.00180 -0.00014 0.00168 0.46623 D47 -1.43310 -0.00013 0.00069 -0.00001 0.00064 -1.43246 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.018916 0.001800 NO RMS Displacement 0.004132 0.001200 NO Predicted change in Energy=-2.529937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976324 -0.957705 -0.175499 2 6 0 -1.703964 -1.495978 0.022832 3 6 0 -0.597764 -0.650217 0.212856 4 6 0 -0.783877 0.745809 0.180034 5 6 0 -2.063564 1.278099 -0.022586 6 6 0 -3.159317 0.429542 -0.192071 7 1 0 -3.829545 -1.620067 -0.316383 8 1 0 -1.571276 -2.576145 0.038070 9 1 0 -2.205293 2.357999 -0.050207 10 1 0 -4.153364 0.846714 -0.342298 11 6 0 0.409327 1.648083 0.314293 12 1 0 0.800447 1.684365 1.349403 13 1 0 0.218934 2.682613 -0.036442 14 6 0 0.742121 -1.226419 0.484014 15 1 0 0.937937 -1.232608 1.579582 16 1 0 0.814596 -2.286968 0.178944 17 8 0 1.437578 1.195287 -0.575140 18 16 0 2.113787 -0.323604 -0.350472 19 8 0 3.147431 -0.254296 0.685466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395697 0.000000 3 C 2.429591 1.405383 0.000000 4 C 2.799140 2.428350 1.408760 0.000000 5 C 2.419779 2.797656 2.433599 1.400709 0.000000 6 C 1.399363 2.423193 2.809163 2.425118 1.396226 7 H 1.089292 2.156052 3.415423 3.888430 3.406519 8 H 2.153861 1.088393 2.165058 3.416948 3.886029 9 H 3.406476 3.887133 3.420923 2.161617 1.089511 10 H 2.160828 3.408972 3.897601 3.411224 2.157677 11 C 4.300310 3.799483 2.511316 1.501953 2.523008 12 H 4.854880 4.259865 2.949069 2.181374 3.201557 13 H 4.845712 4.600182 3.440480 2.191735 2.680047 14 C 3.786026 2.503734 1.483518 2.512123 3.794881 15 H 4.298525 3.077739 2.136702 2.972796 4.228428 16 H 4.032820 2.644462 2.162143 3.428243 4.586297 17 O 4.927233 4.179685 2.858224 2.388972 3.545444 18 S 5.132438 4.011114 2.788641 3.133933 4.485891 19 O 6.223858 5.051425 3.795602 4.087891 5.477595 6 7 8 9 10 6 C 0.000000 7 H 2.159990 0.000000 8 H 3.407197 2.477802 0.000000 9 H 2.156208 4.305119 4.975495 0.000000 10 H 1.088453 2.488079 4.304396 2.482796 0.000000 11 C 3.804795 5.389490 4.673670 2.733694 4.678831 12 H 4.430627 5.927136 5.049417 3.383366 5.301297 13 H 4.063635 5.914525 5.555623 2.445903 4.751954 14 C 4.291913 4.657867 2.715222 4.671263 5.380190 15 H 4.763296 5.145259 3.236897 5.042675 5.825680 16 H 4.827945 4.717854 2.407457 5.545084 5.896802 17 O 4.675955 5.977940 4.863428 3.859789 5.606635 18 S 5.328972 6.083188 4.336426 5.092701 6.375491 19 O 6.404121 7.179640 5.298707 6.001413 7.454537 11 12 13 14 15 11 C 0.000000 12 H 1.107133 0.000000 13 H 1.108835 1.804224 0.000000 14 C 2.898676 3.037262 3.978081 0.000000 15 H 3.190418 2.929269 4.296214 1.112947 0.000000 16 H 3.958180 4.140248 5.009784 1.105931 1.757461 17 O 1.432975 2.085426 1.996854 2.733154 3.284379 18 S 2.689729 2.940471 3.567411 1.841985 2.435984 19 O 3.354702 3.115695 4.209831 2.602138 2.576509 16 17 18 19 16 H 0.000000 17 O 3.617022 0.000000 18 S 2.413084 1.677725 0.000000 19 O 3.135353 2.571772 1.465056 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998533 -0.931144 -0.161625 2 6 0 -1.725217 -1.489809 -0.041079 3 6 0 -0.605387 -0.665453 0.162677 4 6 0 -0.779536 0.731205 0.222867 5 6 0 -2.060377 1.284217 0.097925 6 6 0 -3.169093 0.455718 -0.085878 7 1 0 -3.862168 -1.577330 -0.313735 8 1 0 -1.602124 -2.569752 -0.097392 9 1 0 -2.192928 2.364729 0.142180 10 1 0 -4.163759 0.888535 -0.175554 11 6 0 0.425873 1.614811 0.371495 12 1 0 0.852298 1.583792 1.392741 13 1 0 0.233275 2.670502 0.092320 14 6 0 0.737538 -1.266989 0.351185 15 1 0 0.970443 -1.342762 1.436848 16 1 0 0.789741 -2.306984 -0.021334 17 8 0 1.419023 1.210910 -0.579258 18 16 0 2.088348 -0.323820 -0.472619 19 8 0 3.157233 -0.326527 0.529313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258805 0.6884136 0.5671818 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0947684287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000100 0.000099 0.000184 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.789667455023E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059010 -0.000082209 0.000007746 2 6 -0.000036708 -0.000009043 -0.000012237 3 6 -0.000026071 0.000109443 -0.000014280 4 6 -0.000029642 -0.000218201 0.000007326 5 6 -0.000115279 -0.000013585 -0.000018028 6 6 0.000031023 0.000087943 0.000009620 7 1 0.000004355 0.000021148 -0.000002055 8 1 0.000004550 0.000009458 0.000009710 9 1 0.000004368 -0.000001780 -0.000000027 10 1 0.000004622 -0.000018060 -0.000002125 11 6 0.000196028 0.000085479 0.000033563 12 1 -0.000027580 0.000019671 -0.000028081 13 1 0.000022019 -0.000014664 0.000034230 14 6 0.000133148 0.000028871 -0.000045576 15 1 -0.000062742 0.000000497 -0.000006061 16 1 -0.000015042 0.000030956 0.000005385 17 8 -0.000179523 0.000382294 -0.000059233 18 16 0.000081677 -0.000467418 0.000135634 19 8 -0.000048213 0.000049201 -0.000055512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467418 RMS 0.000103167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360718 RMS 0.000049611 Search for a local minimum. Step number 12 out of a maximum of 111 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 8 9 10 11 12 DE= -4.18D-06 DEPred=-2.53D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 2.4497D+00 8.6923D-02 Trust test= 1.65D+00 RLast= 2.90D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00142 0.00694 0.01004 0.01443 0.01514 Eigenvalues --- 0.02056 0.02060 0.02062 0.02075 0.02081 Eigenvalues --- 0.02089 0.04055 0.05499 0.06301 0.06622 Eigenvalues --- 0.07022 0.09862 0.11153 0.11332 0.12106 Eigenvalues --- 0.12434 0.15685 0.16000 0.16003 0.16032 Eigenvalues --- 0.18785 0.21999 0.22053 0.22417 0.23900 Eigenvalues --- 0.24666 0.27513 0.28132 0.28979 0.32779 Eigenvalues --- 0.36214 0.36795 0.37186 0.37230 0.37233 Eigenvalues --- 0.37245 0.37274 0.37453 0.38069 0.40507 Eigenvalues --- 0.41836 0.43756 0.45081 0.45610 0.55172 Eigenvalues --- 0.86360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.45282537D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28040 -0.20114 -0.11000 -0.00511 0.03585 Iteration 1 RMS(Cart)= 0.00064951 RMS(Int)= 0.00002130 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00002129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63749 -0.00006 -0.00022 -0.00014 -0.00037 2.63712 R2 2.64441 0.00004 0.00028 0.00004 0.00031 2.64473 R3 2.05846 -0.00002 -0.00011 0.00002 -0.00009 2.05837 R4 2.65579 -0.00001 0.00022 -0.00003 0.00019 2.65597 R5 2.05676 -0.00001 -0.00006 0.00002 -0.00004 2.05672 R6 2.66217 -0.00007 -0.00012 -0.00031 -0.00042 2.66175 R7 2.80344 -0.00002 0.00013 -0.00023 -0.00008 2.80336 R8 2.64696 0.00007 0.00018 0.00015 0.00033 2.64729 R9 2.83828 0.00018 0.00001 0.00060 0.00060 2.83888 R10 2.63848 -0.00005 -0.00021 -0.00011 -0.00033 2.63816 R11 2.05888 0.00000 -0.00007 0.00004 -0.00003 2.05885 R12 2.05688 -0.00001 -0.00013 0.00004 -0.00009 2.05679 R13 2.09218 -0.00004 -0.00013 0.00002 -0.00011 2.09207 R14 2.09540 -0.00003 0.00015 -0.00006 0.00009 2.09548 R15 2.70793 -0.00005 -0.00023 -0.00015 -0.00039 2.70754 R16 2.10316 -0.00002 0.00007 -0.00004 0.00004 2.10320 R17 2.08991 -0.00003 -0.00032 0.00008 -0.00024 2.08966 R18 3.48085 -0.00011 -0.00029 -0.00032 -0.00060 3.48025 R19 3.17044 0.00036 0.00115 0.00073 0.00187 3.17231 R20 2.76856 -0.00007 -0.00022 -0.00001 -0.00023 2.76833 A1 2.09812 0.00000 -0.00001 -0.00001 -0.00002 2.09810 A2 2.09201 0.00001 0.00028 0.00003 0.00031 2.09232 A3 2.09306 -0.00001 -0.00027 -0.00002 -0.00029 2.09276 A4 2.09981 0.00000 0.00003 -0.00006 -0.00002 2.09979 A5 2.08964 0.00001 0.00029 -0.00001 0.00027 2.08992 A6 2.09370 -0.00001 -0.00032 0.00007 -0.00026 2.09345 A7 2.08200 0.00003 -0.00003 0.00016 0.00011 2.08211 A8 2.09657 -0.00006 -0.00011 -0.00020 -0.00036 2.09621 A9 2.10420 0.00003 0.00014 0.00003 0.00023 2.10444 A10 2.09514 -0.00002 0.00000 -0.00008 -0.00008 2.09506 A11 2.08090 0.00002 0.00006 -0.00003 0.00007 2.08097 A12 2.10649 0.00000 -0.00005 0.00009 0.00000 2.10649 A13 2.09855 0.00000 0.00003 -0.00002 0.00001 2.09856 A14 2.09344 0.00000 -0.00029 0.00005 -0.00024 2.09320 A15 2.09119 0.00001 0.00026 -0.00003 0.00023 2.09142 A16 2.09258 0.00000 -0.00002 0.00001 -0.00001 2.09257 A17 2.09557 -0.00002 -0.00026 -0.00004 -0.00030 2.09527 A18 2.09503 0.00002 0.00027 0.00003 0.00030 2.09533 A19 1.96483 0.00000 -0.00002 0.00011 0.00009 1.96491 A20 1.97773 0.00003 -0.00027 0.00036 0.00007 1.97780 A21 1.90155 -0.00005 0.00033 -0.00039 -0.00004 1.90151 A22 1.90267 -0.00003 -0.00071 -0.00002 -0.00072 1.90195 A23 1.91471 0.00005 0.00037 0.00004 0.00041 1.91511 A24 1.79434 -0.00001 0.00036 -0.00012 0.00023 1.79457 A25 1.91877 -0.00006 0.00006 -0.00040 -0.00037 1.91840 A26 1.96193 -0.00001 -0.00003 -0.00012 -0.00018 1.96174 A27 1.98165 0.00002 -0.00034 0.00027 0.00002 1.98168 A28 1.82831 0.00001 -0.00036 0.00018 -0.00017 1.82814 A29 1.89407 0.00006 0.00022 0.00028 0.00049 1.89455 A30 1.87156 -0.00002 0.00047 -0.00020 0.00022 1.87178 A31 2.08537 -0.00007 -0.00093 -0.00019 -0.00107 2.08430 A32 1.77650 0.00000 0.00053 -0.00032 0.00032 1.77682 A33 1.80106 0.00005 0.00028 0.00017 0.00044 1.80150 A34 1.91370 -0.00005 -0.00060 -0.00050 -0.00112 1.91258 D1 0.00456 -0.00001 -0.00006 -0.00007 -0.00013 0.00443 D2 3.13752 -0.00001 0.00007 -0.00024 -0.00017 3.13735 D3 -3.13551 0.00000 -0.00009 -0.00008 -0.00017 -3.13569 D4 -0.00256 -0.00001 0.00004 -0.00025 -0.00021 -0.00277 D5 0.01084 0.00000 0.00017 -0.00010 0.00008 0.01092 D6 -3.13661 0.00000 0.00028 -0.00020 0.00009 -3.13653 D7 -3.13227 0.00000 0.00020 -0.00008 0.00012 -3.13215 D8 0.00346 0.00000 0.00031 -0.00019 0.00013 0.00359 D9 -0.01724 0.00000 -0.00015 0.00027 0.00012 -0.01711 D10 3.09355 -0.00001 -0.00001 -0.00013 -0.00013 3.09341 D11 3.13301 0.00001 -0.00029 0.00044 0.00016 3.13317 D12 -0.03939 -0.00001 -0.00014 0.00005 -0.00010 -0.03949 D13 0.01466 0.00000 0.00026 -0.00032 -0.00006 0.01460 D14 -3.08840 0.00000 0.00005 0.00018 0.00023 -3.08817 D15 -3.09598 0.00002 0.00012 0.00009 0.00021 -3.09578 D16 0.08414 0.00001 -0.00009 0.00059 0.00050 0.08464 D17 -1.69051 0.00002 0.00049 0.00040 0.00089 -1.68961 D18 0.33882 -0.00001 0.00007 0.00029 0.00034 0.33916 D19 2.46726 -0.00002 0.00040 0.00014 0.00052 2.46778 D20 1.41988 0.00001 0.00064 0.00000 0.00063 1.42051 D21 -2.83398 -0.00003 0.00021 -0.00011 0.00008 -2.83390 D22 -0.70553 -0.00004 0.00054 -0.00026 0.00025 -0.70528 D23 0.00057 0.00000 -0.00015 0.00016 0.00001 0.00058 D24 -3.13889 0.00000 -0.00019 0.00030 0.00011 -3.13878 D25 3.10306 0.00000 0.00006 -0.00035 -0.00028 3.10278 D26 -0.03640 0.00000 0.00001 -0.00021 -0.00019 -0.03659 D27 -1.28984 0.00001 -0.00035 -0.00002 -0.00037 -1.29021 D28 2.82402 0.00001 0.00084 -0.00037 0.00048 2.82450 D29 0.83819 0.00003 0.00034 -0.00017 0.00018 0.83837 D30 1.89054 0.00000 -0.00056 0.00049 -0.00007 1.89047 D31 -0.27879 0.00001 0.00063 0.00014 0.00077 -0.27801 D32 -2.26462 0.00003 0.00013 0.00033 0.00048 -2.26414 D33 -0.01338 0.00000 -0.00007 0.00005 -0.00002 -0.01340 D34 3.13407 0.00000 -0.00017 0.00015 -0.00002 3.13404 D35 3.12608 0.00000 -0.00002 -0.00009 -0.00011 3.12596 D36 -0.00966 0.00000 -0.00013 0.00001 -0.00012 -0.00978 D37 -1.10263 0.00001 0.00021 -0.00090 -0.00071 -1.10333 D38 1.05549 0.00001 0.00065 -0.00100 -0.00036 1.05513 D39 3.07781 0.00000 0.00018 -0.00107 -0.00090 3.07691 D40 0.41377 0.00001 -0.00050 -0.00062 -0.00112 0.41265 D41 2.39793 -0.00003 -0.00087 -0.00121 -0.00207 2.39586 D42 -1.72535 0.00003 -0.00051 -0.00050 -0.00102 -1.72637 D43 0.25881 -0.00001 -0.00088 -0.00109 -0.00198 0.25684 D44 2.59170 0.00000 -0.00043 -0.00074 -0.00117 2.59052 D45 -1.70733 -0.00004 -0.00081 -0.00133 -0.00212 -1.70945 D46 0.46623 0.00003 -0.00004 0.00132 0.00130 0.46753 D47 -1.43246 -0.00001 -0.00038 0.00144 0.00105 -1.43141 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003168 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-6.582616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976158 -0.957845 -0.175412 2 6 0 -1.703945 -1.496019 0.022752 3 6 0 -0.597676 -0.650155 0.212650 4 6 0 -0.783683 0.745666 0.180007 5 6 0 -2.063568 1.278011 -0.022425 6 6 0 -3.159200 0.429565 -0.191820 7 1 0 -3.829526 -1.619924 -0.316374 8 1 0 -1.570951 -2.576125 0.038071 9 1 0 -2.205052 2.357930 -0.049986 10 1 0 -4.153356 0.846417 -0.341873 11 6 0 0.409821 1.648131 0.313854 12 1 0 0.801191 1.684701 1.348797 13 1 0 0.219196 2.682870 -0.036287 14 6 0 0.741987 -1.226770 0.483800 15 1 0 0.937084 -1.233648 1.579511 16 1 0 0.814011 -2.287131 0.178443 17 8 0 1.437436 1.195569 -0.576097 18 16 0 2.113807 -0.324120 -0.349914 19 8 0 3.146453 -0.252620 0.686701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395503 0.000000 3 C 2.429495 1.405481 0.000000 4 C 2.799147 2.428325 1.408538 0.000000 5 C 2.419769 2.797609 2.433501 1.400885 0.000000 6 C 1.399529 2.423156 2.809057 2.425131 1.396054 7 H 1.089245 2.156027 3.415431 3.888389 3.406323 8 H 2.153836 1.088370 2.164972 3.416757 3.885962 9 H 3.406568 3.887072 3.420704 2.161616 1.089496 10 H 2.160756 3.408750 3.897446 3.411335 2.157668 11 C 4.300622 3.799793 2.511456 1.502268 2.523435 12 H 4.855371 4.260408 2.949442 2.181669 3.201951 13 H 4.846076 4.600551 3.440684 2.192101 2.680454 14 C 3.785695 2.503526 1.483477 2.512063 3.794909 15 H 4.297591 3.076909 2.136413 2.972764 4.228303 16 H 4.032071 2.643898 2.161879 3.427898 4.585962 17 O 4.927226 4.179897 2.858408 2.389032 3.545473 18 S 5.132232 4.010917 2.788354 3.133800 4.486038 19 O 6.223098 5.051061 3.794899 4.086475 5.476313 6 7 8 9 10 6 C 0.000000 7 H 2.159920 0.000000 8 H 3.407280 2.478126 0.000000 9 H 2.156179 4.305020 4.975413 0.000000 10 H 1.088406 2.487640 4.304296 2.483095 0.000000 11 C 3.805065 5.389752 4.673741 2.733816 4.679242 12 H 4.430978 5.927637 5.049722 3.383390 5.301756 13 H 4.063882 5.914780 5.555824 2.445966 4.752384 14 C 4.291756 4.657636 2.714612 4.671192 5.379983 15 H 4.762713 5.144332 3.235510 5.042589 5.825029 16 H 4.827415 4.717249 2.406505 5.544684 5.896150 17 O 4.675842 5.977904 4.863463 3.859481 5.606579 18 S 5.328944 6.083045 4.335840 5.092729 6.375543 19 O 6.403002 7.179133 5.298424 5.999690 7.453392 11 12 13 14 15 11 C 0.000000 12 H 1.107075 0.000000 13 H 1.108883 1.803751 0.000000 14 C 2.899012 3.037826 3.978578 0.000000 15 H 3.191323 2.930606 4.297124 1.112966 0.000000 16 H 3.958282 4.140693 5.010072 1.105801 1.757261 17 O 1.432766 2.085491 1.996890 2.734000 3.286045 18 S 2.689597 2.940058 3.567899 1.841669 2.436103 19 O 3.352764 3.113171 4.208164 2.602228 2.576982 16 17 18 19 16 H 0.000000 17 O 3.617622 0.000000 18 S 2.412892 1.678717 0.000000 19 O 3.136534 2.571507 1.464937 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998487 -0.930864 -0.161475 2 6 0 -1.725395 -1.489614 -0.041216 3 6 0 -0.605362 -0.665326 0.162384 4 6 0 -0.779190 0.731137 0.222835 5 6 0 -2.060150 1.284392 0.098221 6 6 0 -3.168878 0.456172 -0.085456 7 1 0 -3.862375 -1.576624 -0.313615 8 1 0 -1.602159 -2.569518 -0.097530 9 1 0 -2.192291 2.364934 0.142607 10 1 0 -4.163592 0.888811 -0.174872 11 6 0 0.426647 1.614770 0.371016 12 1 0 0.853393 1.583921 1.392070 13 1 0 0.233974 2.670680 0.092535 14 6 0 0.737262 -1.267482 0.350726 15 1 0 0.969518 -1.344046 1.436493 16 1 0 0.788824 -2.307253 -0.022119 17 8 0 1.419015 1.211051 -0.580317 18 16 0 2.088328 -0.324676 -0.472368 19 8 0 3.156334 -0.325450 0.530329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254185 0.6885154 0.5672463 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0976474760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 0.000004 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.789675653781E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018780 0.000011872 -0.000004392 2 6 0.000018849 -0.000034906 -0.000002539 3 6 -0.000056798 0.000063735 -0.000005558 4 6 0.000026983 -0.000004754 -0.000009625 5 6 0.000023290 0.000017559 0.000000867 6 6 0.000007941 -0.000011715 0.000005770 7 1 -0.000005038 -0.000008721 -0.000000167 8 1 -0.000012960 -0.000008965 0.000001649 9 1 -0.000007268 0.000004933 0.000002489 10 1 -0.000010364 0.000009772 -0.000006245 11 6 -0.000005404 0.000068684 0.000025857 12 1 -0.000016057 -0.000022908 -0.000004051 13 1 0.000001099 -0.000050022 0.000007360 14 6 0.000118467 0.000063881 0.000016484 15 1 -0.000029196 0.000013559 0.000000836 16 1 0.000012933 -0.000042309 -0.000026501 17 8 -0.000065991 0.000071676 -0.000013080 18 16 -0.000013256 -0.000166458 -0.000011063 19 8 0.000031551 0.000025090 0.000021909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166458 RMS 0.000038079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098714 RMS 0.000019767 Search for a local minimum. Step number 13 out of a maximum of 111 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 8 9 10 11 12 13 DE= -8.20D-07 DEPred=-6.58D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.84D-03 DXMaxT set to 1.46D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00685 0.01000 0.01449 0.01512 Eigenvalues --- 0.02059 0.02061 0.02063 0.02074 0.02081 Eigenvalues --- 0.02088 0.04003 0.05084 0.06251 0.06475 Eigenvalues --- 0.07075 0.09339 0.11264 0.11395 0.11730 Eigenvalues --- 0.12139 0.15861 0.16000 0.16013 0.16037 Eigenvalues --- 0.19486 0.21735 0.22001 0.22409 0.23876 Eigenvalues --- 0.24656 0.25671 0.27646 0.30533 0.32406 Eigenvalues --- 0.36193 0.36854 0.37188 0.37230 0.37234 Eigenvalues --- 0.37251 0.37288 0.37465 0.38249 0.40611 Eigenvalues --- 0.42264 0.43889 0.45297 0.45831 0.55234 Eigenvalues --- 0.87018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.65070297D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26439 -0.24246 -0.16846 0.17615 -0.02962 Iteration 1 RMS(Cart)= 0.00145191 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63712 0.00002 0.00006 0.00000 0.00006 2.63718 R2 2.64473 0.00001 0.00000 0.00004 0.00005 2.64477 R3 2.05837 0.00001 0.00002 -0.00001 0.00001 2.05838 R4 2.65597 0.00003 -0.00006 0.00008 0.00002 2.65600 R5 2.05672 0.00001 0.00001 -0.00001 0.00000 2.05672 R6 2.66175 -0.00001 -0.00003 -0.00001 -0.00005 2.66171 R7 2.80336 0.00007 -0.00005 0.00031 0.00026 2.80362 R8 2.64729 -0.00001 -0.00003 -0.00001 -0.00005 2.64724 R9 2.83888 -0.00004 0.00008 -0.00015 -0.00007 2.83881 R10 2.63816 0.00001 0.00006 -0.00004 0.00002 2.63818 R11 2.05885 0.00001 0.00002 -0.00001 0.00000 2.05885 R12 2.05679 0.00001 0.00003 0.00000 0.00002 2.05681 R13 2.09207 -0.00001 -0.00004 -0.00005 -0.00009 2.09198 R14 2.09548 -0.00005 -0.00006 -0.00010 -0.00016 2.09532 R15 2.70754 0.00000 -0.00015 0.00012 -0.00003 2.70751 R16 2.10320 0.00000 -0.00007 0.00001 -0.00005 2.10315 R17 2.08966 0.00005 -0.00003 0.00009 0.00006 2.08972 R18 3.48025 -0.00006 -0.00008 -0.00019 -0.00027 3.47998 R19 3.17231 0.00010 0.00060 0.00016 0.00076 3.17308 R20 2.76833 0.00004 -0.00009 0.00005 -0.00004 2.76829 A1 2.09810 0.00000 0.00000 0.00003 0.00003 2.09813 A2 2.09232 0.00000 0.00001 -0.00002 -0.00001 2.09230 A3 2.09276 0.00001 0.00000 -0.00001 -0.00001 2.09275 A4 2.09979 -0.00001 -0.00006 -0.00008 -0.00014 2.09964 A5 2.08992 -0.00001 0.00000 -0.00001 0.00000 2.08991 A6 2.09345 0.00002 0.00006 0.00009 0.00015 2.09359 A7 2.08211 0.00001 0.00009 0.00001 0.00010 2.08221 A8 2.09621 0.00000 0.00021 0.00010 0.00030 2.09652 A9 2.10444 -0.00001 -0.00030 -0.00011 -0.00040 2.10403 A10 2.09506 0.00001 -0.00001 0.00006 0.00005 2.09511 A11 2.08097 0.00001 -0.00020 -0.00010 -0.00030 2.08067 A12 2.10649 -0.00002 0.00021 0.00004 0.00024 2.10674 A13 2.09856 0.00000 -0.00003 -0.00007 -0.00010 2.09846 A14 2.09320 0.00001 0.00004 0.00004 0.00008 2.09328 A15 2.09142 0.00000 -0.00001 0.00003 0.00002 2.09144 A16 2.09257 0.00001 0.00002 0.00004 0.00006 2.09263 A17 2.09527 0.00000 -0.00001 -0.00001 -0.00002 2.09524 A18 2.09533 -0.00001 -0.00001 -0.00003 -0.00004 2.09529 A19 1.96491 -0.00001 0.00008 -0.00020 -0.00012 1.96479 A20 1.97780 -0.00001 0.00016 -0.00016 0.00000 1.97780 A21 1.90151 -0.00002 -0.00020 -0.00014 -0.00033 1.90118 A22 1.90195 0.00002 -0.00002 0.00012 0.00010 1.90205 A23 1.91511 0.00002 0.00005 0.00020 0.00024 1.91536 A24 1.79457 0.00001 -0.00009 0.00024 0.00015 1.79472 A25 1.91840 -0.00003 -0.00003 -0.00014 -0.00017 1.91824 A26 1.96174 0.00001 0.00024 -0.00006 0.00018 1.96192 A27 1.98168 0.00001 -0.00047 -0.00003 -0.00050 1.98118 A28 1.82814 0.00001 -0.00003 0.00010 0.00007 1.82822 A29 1.89455 0.00003 0.00021 0.00023 0.00044 1.89499 A30 1.87178 -0.00003 0.00011 -0.00007 0.00004 1.87183 A31 2.08430 0.00001 0.00021 -0.00030 -0.00010 2.08420 A32 1.77682 -0.00003 -0.00026 -0.00002 -0.00028 1.77654 A33 1.80150 0.00003 0.00015 0.00016 0.00031 1.80180 A34 1.91258 -0.00002 -0.00019 -0.00017 -0.00036 1.91223 D1 0.00443 0.00000 -0.00005 -0.00005 -0.00009 0.00434 D2 3.13735 0.00000 -0.00012 -0.00001 -0.00013 3.13722 D3 -3.13569 0.00000 -0.00005 -0.00002 -0.00007 -3.13576 D4 -0.00277 0.00000 -0.00013 0.00003 -0.00010 -0.00287 D5 0.01092 0.00000 0.00000 0.00001 0.00002 0.01094 D6 -3.13653 0.00000 -0.00003 -0.00001 -0.00004 -3.13656 D7 -3.13215 0.00000 0.00001 -0.00002 -0.00001 -3.13216 D8 0.00359 0.00000 -0.00002 -0.00004 -0.00006 0.00353 D9 -0.01711 0.00000 0.00006 0.00002 0.00008 -0.01704 D10 3.09341 0.00000 0.00008 0.00005 0.00013 3.09354 D11 3.13317 0.00000 0.00013 -0.00002 0.00011 3.13328 D12 -0.03949 0.00000 0.00016 0.00001 0.00016 -0.03932 D13 0.01460 0.00000 -0.00002 0.00004 0.00002 0.01462 D14 -3.08817 -0.00001 0.00014 -0.00004 0.00010 -3.08807 D15 -3.09578 0.00000 -0.00006 0.00001 -0.00005 -3.09582 D16 0.08464 -0.00001 0.00010 -0.00007 0.00003 0.08467 D17 -1.68961 0.00000 -0.00219 -0.00005 -0.00224 -1.69185 D18 0.33916 0.00000 -0.00210 -0.00005 -0.00215 0.33701 D19 2.46778 -0.00002 -0.00212 -0.00022 -0.00234 2.46544 D20 1.42051 0.00000 -0.00216 -0.00002 -0.00218 1.41834 D21 -2.83390 0.00000 -0.00207 -0.00002 -0.00209 -2.83599 D22 -0.70528 -0.00002 -0.00209 -0.00019 -0.00227 -0.70756 D23 0.00058 0.00000 -0.00002 -0.00008 -0.00010 0.00048 D24 -3.13878 0.00000 0.00002 -0.00012 -0.00010 -3.13888 D25 3.10278 0.00000 -0.00019 0.00000 -0.00019 3.10259 D26 -0.03659 0.00000 -0.00016 -0.00004 -0.00019 -0.03678 D27 -1.29021 0.00000 0.00085 0.00048 0.00133 -1.28888 D28 2.82450 0.00000 0.00068 0.00062 0.00130 2.82580 D29 0.83837 0.00001 0.00083 0.00050 0.00133 0.83970 D30 1.89047 0.00000 0.00102 0.00040 0.00142 1.89188 D31 -0.27801 -0.00001 0.00085 0.00053 0.00138 -0.27663 D32 -2.26414 0.00000 0.00100 0.00042 0.00141 -2.26273 D33 -0.01340 0.00000 0.00003 0.00005 0.00008 -0.01332 D34 3.13404 0.00000 0.00006 0.00007 0.00013 3.13418 D35 3.12596 0.00000 -0.00001 0.00009 0.00008 3.12605 D36 -0.00978 0.00000 0.00002 0.00011 0.00014 -0.00964 D37 -1.10333 -0.00002 0.00054 -0.00066 -0.00012 -1.10346 D38 1.05513 -0.00003 0.00055 -0.00088 -0.00033 1.05480 D39 3.07691 0.00000 0.00050 -0.00054 -0.00004 3.07687 D40 0.41265 0.00001 0.00280 0.00000 0.00280 0.41545 D41 2.39586 -0.00001 0.00255 -0.00014 0.00242 2.39828 D42 -1.72637 0.00002 0.00299 0.00004 0.00303 -1.72334 D43 0.25684 0.00000 0.00275 -0.00010 0.00265 0.25949 D44 2.59052 0.00001 0.00287 -0.00016 0.00272 2.59324 D45 -1.70945 -0.00002 0.00263 -0.00030 0.00233 -1.70712 D46 0.46753 0.00000 -0.00211 0.00033 -0.00177 0.46576 D47 -1.43141 -0.00001 -0.00210 0.00023 -0.00187 -1.43328 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007836 0.001800 NO RMS Displacement 0.001452 0.001200 NO Predicted change in Energy=-1.698426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976080 -0.957883 -0.176132 2 6 0 -1.703953 -1.496100 0.022683 3 6 0 -0.597870 -0.650096 0.213123 4 6 0 -0.783895 0.745697 0.180467 5 6 0 -2.063654 1.278080 -0.022498 6 6 0 -3.159138 0.429551 -0.192531 7 1 0 -3.829376 -1.619953 -0.317589 8 1 0 -1.571004 -2.576211 0.038104 9 1 0 -2.205194 2.357994 -0.049979 10 1 0 -4.153234 0.846379 -0.343131 11 6 0 0.409779 1.647803 0.314815 12 1 0 0.801492 1.683053 1.349621 13 1 0 0.219186 2.682877 -0.034074 14 6 0 0.742049 -1.226190 0.484852 15 1 0 0.937464 -1.230790 1.580492 16 1 0 0.814174 -2.287169 0.181558 17 8 0 1.436645 1.195734 -0.576227 18 16 0 2.112747 -0.324766 -0.351711 19 8 0 3.147731 -0.253508 0.682554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395533 0.000000 3 C 2.429431 1.405493 0.000000 4 C 2.799111 2.428386 1.408514 0.000000 5 C 2.419846 2.797767 2.433496 1.400860 0.000000 6 C 1.399553 2.423223 2.808965 2.425048 1.396066 7 H 1.089248 2.156049 3.415393 3.888356 3.406384 8 H 2.153862 1.088372 2.165073 3.416853 3.886121 9 H 3.406643 3.887231 3.420719 2.161642 1.089497 10 H 2.160773 3.408813 3.897367 3.411266 2.157665 11 C 4.300543 3.799648 2.511182 1.502232 2.523557 12 H 4.855154 4.259699 2.948462 2.181516 3.202464 13 H 4.846137 4.600602 3.440552 2.192001 2.680475 14 C 3.785944 2.503873 1.483612 2.511871 3.794830 15 H 4.298376 3.078026 2.136388 2.971472 4.227376 16 H 4.032490 2.644238 2.162146 3.428134 4.586342 17 O 4.926488 4.179476 2.858219 2.388707 3.544783 18 S 5.131065 4.009912 2.787888 3.133631 4.485512 19 O 6.223709 5.051565 3.795678 4.087565 5.477352 6 7 8 9 10 6 C 0.000000 7 H 2.159936 0.000000 8 H 3.407340 2.478143 0.000000 9 H 2.156206 4.305072 4.975574 0.000000 10 H 1.088418 2.487635 4.304344 2.483099 0.000000 11 C 3.805090 5.389675 4.673581 2.734141 4.679344 12 H 4.431263 5.927426 5.048777 3.384462 5.302334 13 H 4.063947 5.914862 5.555898 2.446103 4.752505 14 C 4.291804 4.657992 2.715208 4.671045 5.380046 15 H 4.762614 5.145574 3.237519 5.041240 5.824960 16 H 4.827807 4.717720 2.406907 5.545064 5.896573 17 O 4.674985 5.977121 4.863222 3.858857 5.605635 18 S 5.327955 6.081735 4.334857 5.092432 6.374494 19 O 6.403822 7.179658 5.298748 6.000862 7.454252 11 12 13 14 15 11 C 0.000000 12 H 1.107026 0.000000 13 H 1.108796 1.803702 0.000000 14 C 2.898128 3.035631 3.977873 0.000000 15 H 3.188524 2.926136 4.294128 1.112939 0.000000 16 H 3.957941 4.138502 5.010177 1.105833 1.757314 17 O 1.432751 2.085615 1.996930 2.733874 3.284606 18 S 2.689867 2.940283 3.568247 1.841526 2.436304 19 O 3.353594 3.114496 4.208596 2.602403 2.578110 16 17 18 19 16 H 0.000000 17 O 3.618332 0.000000 18 S 2.412819 1.679119 0.000000 19 O 3.135644 2.571506 1.464914 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998074 -0.931210 -0.162253 2 6 0 -1.725002 -1.489831 -0.040829 3 6 0 -0.605311 -0.665224 0.163436 4 6 0 -0.779373 0.731204 0.223456 5 6 0 -2.060266 1.284314 0.097793 6 6 0 -3.168699 0.455844 -0.086635 7 1 0 -3.861770 -1.577094 -0.314970 8 1 0 -1.601636 -2.569743 -0.096721 9 1 0 -2.192627 2.364840 0.141939 10 1 0 -4.163407 0.888329 -0.177002 11 6 0 0.426480 1.614656 0.372228 12 1 0 0.853259 1.582825 1.393184 13 1 0 0.233816 2.670723 0.094682 14 6 0 0.737624 -1.266657 0.352927 15 1 0 0.969913 -1.340629 1.438839 16 1 0 0.789608 -2.307264 -0.017615 17 8 0 1.418400 1.211394 -0.579744 18 16 0 2.087566 -0.324915 -0.472902 19 8 0 3.157537 -0.325386 0.527665 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254390 0.6885590 0.5672929 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0991726955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000034 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.789677830288E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003122 0.000025428 0.000001280 2 6 0.000028129 0.000001466 0.000003339 3 6 -0.000009408 -0.000032574 -0.000001238 4 6 -0.000010677 -0.000007844 0.000001054 5 6 0.000005077 0.000004546 -0.000000809 6 6 0.000004069 -0.000026839 0.000000739 7 1 -0.000002744 -0.000006353 0.000000177 8 1 -0.000003869 0.000000589 -0.000000333 9 1 -0.000003757 0.000002139 0.000000224 10 1 -0.000006843 0.000005744 -0.000002986 11 6 0.000002273 0.000038858 0.000006112 12 1 0.000009104 -0.000011966 0.000008159 13 1 0.000008513 -0.000011857 -0.000006191 14 6 0.000004027 0.000051973 0.000003775 15 1 -0.000009206 0.000005305 -0.000001251 16 1 -0.000002172 -0.000023295 -0.000014853 17 8 -0.000000404 -0.000000175 0.000001435 18 16 -0.000036006 -0.000025723 -0.000024719 19 8 0.000027013 0.000010576 0.000026084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051973 RMS 0.000015418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038016 RMS 0.000007863 Search for a local minimum. Step number 14 out of a maximum of 111 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 8 9 10 11 12 13 14 DE= -2.18D-07 DEPred=-1.70D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 9.62D-03 DXMaxT set to 1.46D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.00654 0.01007 0.01451 0.01487 Eigenvalues --- 0.02054 0.02060 0.02062 0.02075 0.02082 Eigenvalues --- 0.02088 0.03941 0.05225 0.06180 0.06405 Eigenvalues --- 0.07064 0.09097 0.11190 0.11387 0.11619 Eigenvalues --- 0.12261 0.15787 0.15999 0.16004 0.16030 Eigenvalues --- 0.19178 0.21682 0.22001 0.22303 0.23513 Eigenvalues --- 0.24662 0.25709 0.27672 0.32098 0.33124 Eigenvalues --- 0.36621 0.36903 0.37123 0.37230 0.37234 Eigenvalues --- 0.37251 0.37295 0.37460 0.37773 0.40641 Eigenvalues --- 0.42906 0.43899 0.45088 0.46332 0.55525 Eigenvalues --- 0.86960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.17846859D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03849 0.04327 -0.13095 0.03958 0.00961 Iteration 1 RMS(Cart)= 0.00032879 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 0.00001 0.00001 0.00001 0.00003 2.63720 R2 2.64477 -0.00001 -0.00002 -0.00001 -0.00003 2.64474 R3 2.05838 0.00001 0.00000 0.00002 0.00001 2.05840 R4 2.65600 -0.00002 -0.00004 -0.00002 -0.00006 2.65594 R5 2.05672 0.00000 0.00000 0.00000 -0.00001 2.05672 R6 2.66171 0.00001 0.00001 0.00001 0.00002 2.66173 R7 2.80362 -0.00002 -0.00001 -0.00004 -0.00005 2.80357 R8 2.64724 0.00000 -0.00002 0.00001 -0.00001 2.64723 R9 2.83881 0.00002 0.00007 0.00002 0.00009 2.83889 R10 2.63818 0.00001 0.00002 0.00002 0.00003 2.63821 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R12 2.05681 0.00001 0.00000 0.00002 0.00002 2.05684 R13 2.09198 0.00001 -0.00003 0.00003 0.00001 2.09198 R14 2.09532 -0.00001 -0.00003 -0.00002 -0.00006 2.09527 R15 2.70751 0.00000 0.00000 0.00001 0.00001 2.70752 R16 2.10315 0.00000 -0.00002 0.00000 -0.00002 2.10313 R17 2.08972 0.00003 0.00000 0.00007 0.00007 2.08979 R18 3.47998 -0.00002 -0.00002 -0.00006 -0.00008 3.47990 R19 3.17308 0.00000 0.00007 0.00000 0.00006 3.17314 R20 2.76829 0.00004 -0.00001 0.00005 0.00004 2.76832 A1 2.09813 0.00000 0.00001 0.00001 0.00002 2.09815 A2 2.09230 0.00000 -0.00002 -0.00002 -0.00003 2.09227 A3 2.09275 0.00000 0.00001 0.00001 0.00002 2.09277 A4 2.09964 0.00000 -0.00003 -0.00002 -0.00004 2.09960 A5 2.08991 0.00000 -0.00001 0.00000 -0.00001 2.08990 A6 2.09359 0.00001 0.00004 0.00002 0.00006 2.09365 A7 2.08221 0.00001 0.00003 0.00002 0.00005 2.08226 A8 2.09652 0.00000 0.00008 -0.00001 0.00007 2.09659 A9 2.10403 -0.00001 -0.00011 -0.00001 -0.00012 2.10391 A10 2.09511 -0.00001 0.00000 -0.00001 -0.00001 2.09510 A11 2.08067 0.00000 -0.00009 0.00000 -0.00009 2.08058 A12 2.10674 0.00001 0.00009 0.00001 0.00010 2.10683 A13 2.09846 0.00000 -0.00002 -0.00001 -0.00003 2.09843 A14 2.09328 0.00001 0.00003 0.00001 0.00004 2.09332 A15 2.09144 0.00000 -0.00001 0.00000 -0.00001 2.09143 A16 2.09263 0.00000 0.00001 0.00001 0.00002 2.09265 A17 2.09524 0.00000 0.00001 0.00001 0.00001 2.09526 A18 2.09529 0.00000 -0.00002 -0.00001 -0.00003 2.09526 A19 1.96479 0.00000 0.00001 -0.00003 -0.00002 1.96478 A20 1.97780 0.00001 0.00005 0.00002 0.00008 1.97787 A21 1.90118 0.00000 -0.00013 0.00002 -0.00012 1.90106 A22 1.90205 0.00001 0.00002 0.00011 0.00013 1.90218 A23 1.91536 0.00000 0.00004 -0.00008 -0.00004 1.91532 A24 1.79472 -0.00001 0.00001 -0.00005 -0.00004 1.79468 A25 1.91824 -0.00001 -0.00003 -0.00004 -0.00006 1.91817 A26 1.96192 -0.00001 0.00005 -0.00008 -0.00003 1.96189 A27 1.98118 0.00001 -0.00012 0.00005 -0.00006 1.98111 A28 1.82822 0.00001 0.00001 0.00007 0.00008 1.82829 A29 1.89499 0.00000 0.00008 0.00003 0.00011 1.89511 A30 1.87183 -0.00001 0.00002 -0.00003 -0.00001 1.87181 A31 2.08420 0.00000 0.00001 -0.00003 -0.00002 2.08418 A32 1.77654 0.00000 -0.00010 0.00002 -0.00008 1.77646 A33 1.80180 0.00001 0.00000 0.00006 0.00006 1.80187 A34 1.91223 -0.00001 0.00004 -0.00013 -0.00009 1.91214 D1 0.00434 0.00000 -0.00002 0.00003 0.00001 0.00435 D2 3.13722 0.00000 -0.00003 0.00004 0.00001 3.13723 D3 -3.13576 0.00000 -0.00002 0.00001 -0.00001 -3.13577 D4 -0.00287 0.00000 -0.00004 0.00002 -0.00001 -0.00289 D5 0.01094 0.00000 -0.00001 -0.00004 -0.00005 0.01089 D6 -3.13656 0.00000 -0.00002 -0.00004 -0.00006 -3.13663 D7 -3.13216 0.00000 0.00000 -0.00003 -0.00003 -3.13218 D8 0.00353 0.00000 -0.00001 -0.00003 -0.00004 0.00349 D9 -0.01704 0.00000 0.00003 0.00000 0.00004 -0.01700 D10 3.09354 0.00000 0.00000 0.00002 0.00002 3.09356 D11 3.13328 0.00000 0.00005 0.00000 0.00004 3.13333 D12 -0.03932 0.00000 0.00001 0.00001 0.00002 -0.03930 D13 0.01462 0.00000 -0.00003 -0.00003 -0.00005 0.01457 D14 -3.08807 0.00000 0.00009 -0.00006 0.00003 -3.08804 D15 -3.09582 0.00000 0.00001 -0.00005 -0.00004 -3.09586 D16 0.08467 0.00000 0.00012 -0.00008 0.00004 0.08471 D17 -1.69185 0.00000 -0.00059 0.00011 -0.00047 -1.69233 D18 0.33701 0.00000 -0.00057 0.00013 -0.00044 0.33657 D19 2.46544 0.00000 -0.00059 0.00006 -0.00053 2.46491 D20 1.41834 0.00000 -0.00062 0.00013 -0.00049 1.41785 D21 -2.83599 0.00000 -0.00060 0.00015 -0.00046 -2.83644 D22 -0.70756 -0.00001 -0.00063 0.00008 -0.00054 -0.70810 D23 0.00048 0.00000 0.00001 0.00001 0.00002 0.00050 D24 -3.13888 0.00000 0.00002 -0.00001 0.00001 -3.13887 D25 3.10259 0.00000 -0.00012 0.00005 -0.00007 3.10252 D26 -0.03678 0.00000 -0.00010 0.00003 -0.00008 -0.03685 D27 -1.28888 0.00001 0.00029 0.00014 0.00043 -1.28844 D28 2.82580 -0.00001 0.00021 0.00000 0.00021 2.82601 D29 0.83970 0.00000 0.00025 0.00004 0.00029 0.83999 D30 1.89188 0.00001 0.00041 0.00010 0.00052 1.89240 D31 -0.27663 -0.00001 0.00033 -0.00004 0.00029 -0.27634 D32 -2.26273 0.00000 0.00037 0.00000 0.00037 -2.26236 D33 -0.01332 0.00000 0.00001 0.00002 0.00003 -0.01329 D34 3.13418 0.00000 0.00002 0.00002 0.00004 3.13422 D35 3.12605 0.00000 -0.00001 0.00005 0.00004 3.12609 D36 -0.00964 0.00000 0.00001 0.00005 0.00005 -0.00959 D37 -1.10346 0.00000 -0.00012 0.00002 -0.00011 -1.10357 D38 1.05480 -0.00001 -0.00017 -0.00006 -0.00023 1.05457 D39 3.07687 0.00000 -0.00013 0.00001 -0.00012 3.07675 D40 0.41545 0.00001 0.00065 -0.00003 0.00062 0.41607 D41 2.39828 0.00000 0.00066 -0.00015 0.00051 2.39879 D42 -1.72334 0.00001 0.00071 -0.00004 0.00066 -1.72268 D43 0.25949 0.00000 0.00071 -0.00016 0.00056 0.26004 D44 2.59324 0.00000 0.00065 -0.00013 0.00052 2.59376 D45 -1.70712 -0.00001 0.00066 -0.00024 0.00042 -1.70670 D46 0.46576 0.00000 -0.00029 0.00000 -0.00030 0.46546 D47 -1.43328 0.00000 -0.00027 -0.00003 -0.00030 -1.43358 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001646 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-1.839516D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3996 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,14) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5022 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.107 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1088 -DE/DX = 0.0 ! ! R15 R(11,17) 1.4328 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1129 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1058 -DE/DX = 0.0 ! ! R18 R(14,18) 1.8415 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6791 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2141 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8802 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9057 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3007 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7433 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9541 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.302 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.1216 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.5523 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0411 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2137 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.707 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.233 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9362 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8308 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8991 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0486 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0515 -DE/DX = 0.0 ! ! A19 A(4,11,12) 112.5744 -DE/DX = 0.0 ! ! A20 A(4,11,13) 113.3195 -DE/DX = 0.0 ! ! A21 A(4,11,17) 108.9294 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.9792 -DE/DX = 0.0 ! ! A23 A(12,11,17) 109.7418 -DE/DX = 0.0 ! ! A24 A(13,11,17) 102.8298 -DE/DX = 0.0 ! ! A25 A(3,14,15) 109.9068 -DE/DX = 0.0 ! ! A26 A(3,14,16) 112.4097 -DE/DX = 0.0 ! ! A27 A(3,14,18) 113.5131 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.7491 -DE/DX = 0.0 ! ! A29 A(15,14,18) 108.5751 -DE/DX = 0.0 ! ! A30 A(16,14,18) 107.2477 -DE/DX = 0.0 ! ! A31 A(11,17,18) 119.416 -DE/DX = 0.0 ! ! A32 A(14,18,17) 101.7882 -DE/DX = 0.0 ! ! A33 A(14,18,19) 103.2358 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.5625 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2484 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.7494 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6656 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6266 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7119 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4595 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2021 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9761 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 177.2471 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5239 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -2.2529 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8378 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9334 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -177.3776 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 4.8512 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -96.936 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 19.3092 -DE/DX = 0.0 ! ! D19 D(2,3,14,18) 141.2594 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) 81.2647 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) -162.4901 -DE/DX = 0.0 ! ! D22 D(4,3,14,18) -40.5399 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0276 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.8447 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7651 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -2.1072 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -73.8471 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 161.9063 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 48.1111 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 108.3969 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -15.8496 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -129.6448 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7632 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5752 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.1092 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.5524 -DE/DX = 0.0 ! ! D37 D(4,11,17,18) -63.2235 -DE/DX = 0.0 ! ! D38 D(12,11,17,18) 60.4356 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) 176.2917 -DE/DX = 0.0 ! ! D40 D(3,14,18,17) 23.8035 -DE/DX = 0.0 ! ! D41 D(3,14,18,19) 137.411 -DE/DX = 0.0 ! ! D42 D(15,14,18,17) -98.74 -DE/DX = 0.0 ! ! D43 D(15,14,18,19) 14.8675 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) 148.5818 -DE/DX = 0.0 ! ! D45 D(16,14,18,19) -97.8107 -DE/DX = 0.0 ! ! D46 D(11,17,18,14) 26.686 -DE/DX = 0.0 ! ! D47 D(11,17,18,19) -82.1208 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976080 -0.957883 -0.176132 2 6 0 -1.703953 -1.496100 0.022683 3 6 0 -0.597870 -0.650096 0.213123 4 6 0 -0.783895 0.745697 0.180467 5 6 0 -2.063654 1.278080 -0.022498 6 6 0 -3.159138 0.429551 -0.192531 7 1 0 -3.829376 -1.619953 -0.317589 8 1 0 -1.571004 -2.576211 0.038104 9 1 0 -2.205194 2.357994 -0.049979 10 1 0 -4.153234 0.846379 -0.343131 11 6 0 0.409779 1.647803 0.314815 12 1 0 0.801492 1.683053 1.349621 13 1 0 0.219186 2.682877 -0.034074 14 6 0 0.742049 -1.226190 0.484852 15 1 0 0.937464 -1.230790 1.580492 16 1 0 0.814174 -2.287169 0.181558 17 8 0 1.436645 1.195734 -0.576227 18 16 0 2.112747 -0.324766 -0.351711 19 8 0 3.147731 -0.253508 0.682554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395533 0.000000 3 C 2.429431 1.405493 0.000000 4 C 2.799111 2.428386 1.408514 0.000000 5 C 2.419846 2.797767 2.433496 1.400860 0.000000 6 C 1.399553 2.423223 2.808965 2.425048 1.396066 7 H 1.089248 2.156049 3.415393 3.888356 3.406384 8 H 2.153862 1.088372 2.165073 3.416853 3.886121 9 H 3.406643 3.887231 3.420719 2.161642 1.089497 10 H 2.160773 3.408813 3.897367 3.411266 2.157665 11 C 4.300543 3.799648 2.511182 1.502232 2.523557 12 H 4.855154 4.259699 2.948462 2.181516 3.202464 13 H 4.846137 4.600602 3.440552 2.192001 2.680475 14 C 3.785944 2.503873 1.483612 2.511871 3.794830 15 H 4.298376 3.078026 2.136388 2.971472 4.227376 16 H 4.032490 2.644238 2.162146 3.428134 4.586342 17 O 4.926488 4.179476 2.858219 2.388707 3.544783 18 S 5.131065 4.009912 2.787888 3.133631 4.485512 19 O 6.223709 5.051565 3.795678 4.087565 5.477352 6 7 8 9 10 6 C 0.000000 7 H 2.159936 0.000000 8 H 3.407340 2.478143 0.000000 9 H 2.156206 4.305072 4.975574 0.000000 10 H 1.088418 2.487635 4.304344 2.483099 0.000000 11 C 3.805090 5.389675 4.673581 2.734141 4.679344 12 H 4.431263 5.927426 5.048777 3.384462 5.302334 13 H 4.063947 5.914862 5.555898 2.446103 4.752505 14 C 4.291804 4.657992 2.715208 4.671045 5.380046 15 H 4.762614 5.145574 3.237519 5.041240 5.824960 16 H 4.827807 4.717720 2.406907 5.545064 5.896573 17 O 4.674985 5.977121 4.863222 3.858857 5.605635 18 S 5.327955 6.081735 4.334857 5.092432 6.374494 19 O 6.403822 7.179658 5.298748 6.000862 7.454252 11 12 13 14 15 11 C 0.000000 12 H 1.107026 0.000000 13 H 1.108796 1.803702 0.000000 14 C 2.898128 3.035631 3.977873 0.000000 15 H 3.188524 2.926136 4.294128 1.112939 0.000000 16 H 3.957941 4.138502 5.010177 1.105833 1.757314 17 O 1.432751 2.085615 1.996930 2.733874 3.284606 18 S 2.689867 2.940283 3.568247 1.841526 2.436304 19 O 3.353594 3.114496 4.208596 2.602403 2.578110 16 17 18 19 16 H 0.000000 17 O 3.618332 0.000000 18 S 2.412819 1.679119 0.000000 19 O 3.135644 2.571506 1.464914 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998074 -0.931210 -0.162253 2 6 0 -1.725002 -1.489831 -0.040829 3 6 0 -0.605311 -0.665224 0.163436 4 6 0 -0.779373 0.731204 0.223456 5 6 0 -2.060266 1.284314 0.097793 6 6 0 -3.168699 0.455844 -0.086635 7 1 0 -3.861770 -1.577094 -0.314970 8 1 0 -1.601636 -2.569743 -0.096721 9 1 0 -2.192627 2.364840 0.141939 10 1 0 -4.163407 0.888329 -0.177002 11 6 0 0.426480 1.614656 0.372228 12 1 0 0.853259 1.582825 1.393184 13 1 0 0.233816 2.670723 0.094682 14 6 0 0.737624 -1.266657 0.352927 15 1 0 0.969913 -1.340629 1.438839 16 1 0 0.789608 -2.307264 -0.017615 17 8 0 1.418400 1.211394 -0.579744 18 16 0 2.087566 -0.324915 -0.472902 19 8 0 3.157537 -0.325386 0.527665 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254390 0.6885590 0.5672929 ********************************************************************** 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 -- -1.16077 -1.11125 -1.07101 -1.00380 -0.98289 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80694 -0.78787 -0.71639 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58626 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45468 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35814 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17637 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20770 Alpha virt. eigenvalues -- 0.20975 0.21367 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22962 0.23363 0.26551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207556 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904283 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125096 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166728 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.854126 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851099 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849144 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020756 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861601 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.845419 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611911 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.790849 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811377 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558774 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779667 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 O 0.000000 18 S 0.000000 19 O 6.703570 Mulliken charges: 1 1 C -0.111164 2 C -0.207556 3 C 0.095717 4 C -0.100467 5 C -0.125096 6 C -0.166728 7 H 0.145874 8 H 0.153587 9 H 0.148901 10 H 0.150856 11 C -0.020756 12 H 0.138399 13 H 0.154581 14 C -0.611911 15 H 0.209151 16 H 0.188623 17 O -0.558774 18 S 1.220333 19 O -0.703570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034710 2 C -0.053969 3 C 0.095717 4 C -0.100467 5 C 0.023805 6 C -0.015872 11 C 0.272224 14 C -0.214137 17 O -0.558774 18 S 1.220333 19 O -0.703570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9703 Y= -0.9216 Z= -0.8335 Tot= 4.1602 N-N= 3.410991726955D+02 E-N=-6.104157361202D+02 KE=-3.436856885577D+01 1|1| IMPERIAL COLLEGE-CHWS-140|FOpt|RPM6|ZDO|C8H8O2S1|TP1414|10-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||exo pr oduct PM6||0,1|C,-2.9760803579,-0.9578825032,-0.1761320752|C,-1.703953 1758,-1.4961000029,0.0226827439|C,-0.5978699203,-0.650096052,0.2131226 24|C,-0.7838951502,0.7456972467,0.1804669512|C,-2.063653514,1.27807990 77,-0.0224982784|C,-3.159138157,0.429550555,-0.1925313872|H,-3.8293761 489,-1.6199530344,-0.3175892953|H,-1.5710040824,-2.5762110528,0.038103 8493|H,-2.2051939449,2.3579940341,-0.0499786954|H,-4.153234394,0.84637 88998,-0.3431305644|C,0.4097788057,1.6478026074,0.3148147768|H,0.80149 20452,1.683053498,1.3496209826|H,0.2191864506,2.6828771317,-0.03407444 6|C,0.7420488882,-1.2261897397,0.4848524732|H,0.9374641519,-1.23078976 65,1.5804919169|H,0.8141741145,-2.2871692287,0.1815583907|O,1.43664548 95,1.1957338808,-0.5762269857|S,2.1127471014,-0.3247663544,-0.35171109 06|O,3.1477310183,-0.2535075064,0.6825537195||Version=EM64W-G09RevD.01 |State=1-A|HF=-0.0789678|RMSD=7.562e-009|RMSF=1.542e-005|Dipole=-1.547 2099,-0.3966279,-0.3573911|PG=C01 [X(C8H8O2S1)]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 10 14:28:33 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\exo product PM6.chk" --------------- exo product PM6 --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9760803579,-0.9578825032,-0.1761320752 C,0,-1.7039531758,-1.4961000029,0.0226827439 C,0,-0.5978699203,-0.650096052,0.213122624 C,0,-0.7838951502,0.7456972467,0.1804669512 C,0,-2.063653514,1.2780799077,-0.0224982784 C,0,-3.159138157,0.429550555,-0.1925313872 H,0,-3.8293761489,-1.6199530344,-0.3175892953 H,0,-1.5710040824,-2.5762110528,0.0381038493 H,0,-2.2051939449,2.3579940341,-0.0499786954 H,0,-4.153234394,0.8463788998,-0.3431305644 C,0,0.4097788057,1.6478026074,0.3148147768 H,0,0.8014920452,1.683053498,1.3496209826 H,0,0.2191864506,2.6828771317,-0.034074446 C,0,0.7420488882,-1.2261897397,0.4848524732 H,0,0.9374641519,-1.2307897665,1.5804919169 H,0,0.8141741145,-2.2871692287,0.1815583907 O,0,1.4366454895,1.1957338808,-0.5762269857 S,0,2.1127471014,-0.3247663544,-0.3517110906 O,0,3.1477310183,-0.2535075064,0.6825537195 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3996 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4055 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4009 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5022 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.107 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1088 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.4328 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1129 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1058 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.8415 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4649 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2141 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8802 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9057 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.3007 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7433 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9541 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.302 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.1216 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.5523 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0411 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2137 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.707 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.233 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9362 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.8308 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8991 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0486 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0515 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 112.5744 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 113.3195 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 108.9294 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.9792 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 109.7418 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 102.8298 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 109.9068 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 112.4097 calculate D2E/DX2 analytically ! ! A27 A(3,14,18) 113.5131 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 104.7491 calculate D2E/DX2 analytically ! ! A29 A(15,14,18) 108.5751 calculate D2E/DX2 analytically ! ! A30 A(16,14,18) 107.2477 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 119.416 calculate D2E/DX2 analytically ! ! A32 A(14,18,17) 101.7882 calculate D2E/DX2 analytically ! ! A33 A(14,18,19) 103.2358 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 109.5625 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2484 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.7494 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.6656 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1646 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6266 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7119 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4595 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2021 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9761 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 177.2471 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5239 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) -2.2529 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8378 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9334 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -177.3776 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) 4.8512 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) -96.936 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) 19.3092 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,18) 141.2594 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,15) 81.2647 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,16) -162.4901 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,18) -40.5399 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0276 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.8447 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7651 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -2.1072 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -73.8471 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 161.9063 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 48.1111 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) 108.3969 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,13) -15.8496 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -129.6448 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7632 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.5752 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.1092 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.5524 calculate D2E/DX2 analytically ! ! D37 D(4,11,17,18) -63.2235 calculate D2E/DX2 analytically ! ! D38 D(12,11,17,18) 60.4356 calculate D2E/DX2 analytically ! ! D39 D(13,11,17,18) 176.2917 calculate D2E/DX2 analytically ! ! D40 D(3,14,18,17) 23.8035 calculate D2E/DX2 analytically ! ! D41 D(3,14,18,19) 137.411 calculate D2E/DX2 analytically ! ! D42 D(15,14,18,17) -98.74 calculate D2E/DX2 analytically ! ! D43 D(15,14,18,19) 14.8675 calculate D2E/DX2 analytically ! ! D44 D(16,14,18,17) 148.5818 calculate D2E/DX2 analytically ! ! D45 D(16,14,18,19) -97.8107 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,14) 26.686 calculate D2E/DX2 analytically ! ! D47 D(11,17,18,19) -82.1208 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 -2.976080 -0.957883 -0.176132 2 6 0 -1.703953 -1.496100 0.022683 3 6 0 -0.597870 -0.650096 0.213123 4 6 0 -0.783895 0.745697 0.180467 5 6 0 -2.063654 1.278080 -0.022498 6 6 0 -3.159138 0.429551 -0.192531 7 1 0 -3.829376 -1.619953 -0.317589 8 1 0 -1.571004 -2.576211 0.038104 9 1 0 -2.205194 2.357994 -0.049979 10 1 0 -4.153234 0.846379 -0.343131 11 6 0 0.409779 1.647803 0.314815 12 1 0 0.801492 1.683053 1.349621 13 1 0 0.219186 2.682877 -0.034074 14 6 0 0.742049 -1.226190 0.484852 15 1 0 0.937464 -1.230790 1.580492 16 1 0 0.814174 -2.287169 0.181558 17 8 0 1.436645 1.195734 -0.576227 18 16 0 2.112747 -0.324766 -0.351711 19 8 0 3.147731 -0.253508 0.682554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395533 0.000000 3 C 2.429431 1.405493 0.000000 4 C 2.799111 2.428386 1.408514 0.000000 5 C 2.419846 2.797767 2.433496 1.400860 0.000000 6 C 1.399553 2.423223 2.808965 2.425048 1.396066 7 H 1.089248 2.156049 3.415393 3.888356 3.406384 8 H 2.153862 1.088372 2.165073 3.416853 3.886121 9 H 3.406643 3.887231 3.420719 2.161642 1.089497 10 H 2.160773 3.408813 3.897367 3.411266 2.157665 11 C 4.300543 3.799648 2.511182 1.502232 2.523557 12 H 4.855154 4.259699 2.948462 2.181516 3.202464 13 H 4.846137 4.600602 3.440552 2.192001 2.680475 14 C 3.785944 2.503873 1.483612 2.511871 3.794830 15 H 4.298376 3.078026 2.136388 2.971472 4.227376 16 H 4.032490 2.644238 2.162146 3.428134 4.586342 17 O 4.926488 4.179476 2.858219 2.388707 3.544783 18 S 5.131065 4.009912 2.787888 3.133631 4.485512 19 O 6.223709 5.051565 3.795678 4.087565 5.477352 6 7 8 9 10 6 C 0.000000 7 H 2.159936 0.000000 8 H 3.407340 2.478143 0.000000 9 H 2.156206 4.305072 4.975574 0.000000 10 H 1.088418 2.487635 4.304344 2.483099 0.000000 11 C 3.805090 5.389675 4.673581 2.734141 4.679344 12 H 4.431263 5.927426 5.048777 3.384462 5.302334 13 H 4.063947 5.914862 5.555898 2.446103 4.752505 14 C 4.291804 4.657992 2.715208 4.671045 5.380046 15 H 4.762614 5.145574 3.237519 5.041240 5.824960 16 H 4.827807 4.717720 2.406907 5.545064 5.896573 17 O 4.674985 5.977121 4.863222 3.858857 5.605635 18 S 5.327955 6.081735 4.334857 5.092432 6.374494 19 O 6.403822 7.179658 5.298748 6.000862 7.454252 11 12 13 14 15 11 C 0.000000 12 H 1.107026 0.000000 13 H 1.108796 1.803702 0.000000 14 C 2.898128 3.035631 3.977873 0.000000 15 H 3.188524 2.926136 4.294128 1.112939 0.000000 16 H 3.957941 4.138502 5.010177 1.105833 1.757314 17 O 1.432751 2.085615 1.996930 2.733874 3.284606 18 S 2.689867 2.940283 3.568247 1.841526 2.436304 19 O 3.353594 3.114496 4.208596 2.602403 2.578110 16 17 18 19 16 H 0.000000 17 O 3.618332 0.000000 18 S 2.412819 1.679119 0.000000 19 O 3.135644 2.571506 1.464914 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998074 -0.931210 -0.162253 2 6 0 -1.725002 -1.489831 -0.040829 3 6 0 -0.605311 -0.665224 0.163436 4 6 0 -0.779373 0.731204 0.223456 5 6 0 -2.060266 1.284314 0.097793 6 6 0 -3.168699 0.455844 -0.086635 7 1 0 -3.861770 -1.577094 -0.314970 8 1 0 -1.601636 -2.569743 -0.096721 9 1 0 -2.192627 2.364840 0.141939 10 1 0 -4.163407 0.888329 -0.177002 11 6 0 0.426480 1.614656 0.372228 12 1 0 0.853259 1.582825 1.393184 13 1 0 0.233816 2.670723 0.094682 14 6 0 0.737624 -1.266657 0.352927 15 1 0 0.969913 -1.340629 1.438839 16 1 0 0.789608 -2.307264 -0.017615 17 8 0 1.418400 1.211394 -0.579744 18 16 0 2.087566 -0.324915 -0.472902 19 8 0 3.157537 -0.325386 0.527665 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254390 0.6885590 0.5672929 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0991726955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\exo 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.789677830325E-01 A.U. after 2 cycles NFock= 1 Conv=0.24D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.20D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16077 -1.11125 -1.07101 -1.00380 -0.98289 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80694 -0.78787 -0.71639 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58626 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45468 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35814 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17637 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20770 Alpha virt. eigenvalues -- 0.20975 0.21367 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22962 0.23363 0.26551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207556 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904283 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125097 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166728 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.854126 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851099 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849144 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020756 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861601 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.845419 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611911 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.790849 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811377 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558774 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779667 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 O 0.000000 18 S 0.000000 19 O 6.703570 Mulliken charges: 1 1 C -0.111164 2 C -0.207556 3 C 0.095717 4 C -0.100467 5 C -0.125097 6 C -0.166728 7 H 0.145874 8 H 0.153587 9 H 0.148901 10 H 0.150856 11 C -0.020756 12 H 0.138399 13 H 0.154581 14 C -0.611911 15 H 0.209151 16 H 0.188623 17 O -0.558774 18 S 1.220333 19 O -0.703570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034710 2 C -0.053969 3 C 0.095717 4 C -0.100467 5 C 0.023805 6 C -0.015872 11 C 0.272224 14 C -0.214137 17 O -0.558774 18 S 1.220333 19 O -0.703570 APT charges: 1 1 C -0.104369 2 C -0.271599 3 C 0.210366 4 C -0.146032 5 C -0.105643 6 C -0.263757 7 H 0.181976 8 H 0.180911 9 H 0.173426 10 H 0.194149 11 C 0.101505 12 H 0.108392 13 H 0.129597 14 C -0.820966 15 H 0.207803 16 H 0.214056 17 O -0.760342 18 S 1.587630 19 O -0.817126 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077607 2 C -0.090688 3 C 0.210366 4 C -0.146032 5 C 0.067783 6 C -0.069608 11 C 0.339495 14 C -0.399107 17 O -0.760342 18 S 1.587630 19 O -0.817126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9703 Y= -0.9216 Z= -0.8335 Tot= 4.1602 N-N= 3.410991726955D+02 E-N=-6.104157360888D+02 KE=-3.436856885751D+01 Exact polarizability: 142.014 -3.484 102.860 8.200 -0.304 38.571 Approx polarizability: 106.386 -5.827 95.499 10.280 -0.280 30.851 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9250 -0.9165 -0.2266 0.1233 0.7247 1.2186 Low frequencies --- 45.9533 115.6477 147.0974 Diagonal vibrational polarizability: 36.9589993 35.4843249 54.4909007 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 -- 45.9532 115.6477 147.0974 Red. masses -- 5.4247 4.9243 3.6099 Frc consts -- 0.0067 0.0388 0.0460 IR Inten -- 4.5141 3.4757 5.3340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 8 1 -0.05 0.01 -0.11 -0.05 -0.03 0.31 -0.10 -0.03 0.28 9 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 10 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 13 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 14 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 15 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 16 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 17 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 18 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 19 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 4 5 6 A A A Frequencies -- 236.6345 270.7821 296.4791 Red. masses -- 3.8953 4.8848 5.1656 Frc consts -- 0.1285 0.2110 0.2675 IR Inten -- 13.4442 3.2036 19.9677 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 7 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 8 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 9 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 10 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 11 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 12 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 13 1 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 14 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 15 1 0.14 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 16 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 17 8 -0.04 0.02 -0.07 0.03 0.10 -0.04 0.21 0.13 0.16 18 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 19 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 7 8 9 A A A Frequencies -- 341.0902 351.3735 431.0995 Red. masses -- 3.8804 4.5249 3.4628 Frc consts -- 0.2660 0.3291 0.3792 IR Inten -- 7.6087 13.0906 39.4026 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 7 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 8 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 9 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 10 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 11 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 12 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 13 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 14 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 15 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 16 1 -0.23 0.00 -0.37 -0.11 0.05 0.15 0.09 -0.06 0.27 17 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.03 -0.10 0.15 18 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 19 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 10 11 12 A A A Frequencies -- 445.6431 468.6033 558.3181 Red. masses -- 3.0382 3.5952 4.0360 Frc consts -- 0.3555 0.4651 0.7413 IR Inten -- 9.9436 0.2468 5.8622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 8 1 0.01 0.04 -0.21 0.02 0.02 -0.43 -0.04 -0.15 0.26 9 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 10 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 13 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 14 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 15 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 16 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 17 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 18 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 19 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 13 14 15 A A A Frequencies -- 578.4867 643.4390 692.1531 Red. masses -- 5.4950 7.7064 4.5212 Frc consts -- 1.0834 1.8798 1.2762 IR Inten -- 5.6380 72.1779 23.6769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 8 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 9 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 10 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 11 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 12 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 13 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 14 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 15 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 16 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 17 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 18 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 19 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 742.7840 798.3664 831.0153 Red. masses -- 4.8006 1.2224 5.2351 Frc consts -- 1.5605 0.4591 2.1301 IR Inten -- 26.7509 49.9493 8.1557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 8 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 9 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 10 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 13 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 14 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 15 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 16 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 17 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 18 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7173 881.2814 902.3272 Red. masses -- 1.7937 2.9517 1.4699 Frc consts -- 0.7866 1.3507 0.7051 IR Inten -- 82.8729 5.0162 11.7079 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 8 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 9 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 10 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 13 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 14 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 15 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 16 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 17 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 18 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 19 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 949.1137 971.5874 984.8360 Red. masses -- 1.5612 1.7184 1.7035 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7958 6.7465 0.6990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 8 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 9 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 10 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 13 1 -0.20 -0.16 -0.24 -0.24 -0.21 -0.33 0.07 0.06 0.10 14 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 15 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 16 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 17 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 18 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1689 1068.0571 1084.6918 Red. masses -- 1.8416 6.4922 2.4136 Frc consts -- 1.1921 4.3634 1.6731 IR Inten -- 78.3935 151.4107 78.9725 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.01 0.03 -0.11 -0.01 -0.02 0.03 0.00 2 6 -0.08 -0.04 0.01 -0.11 -0.03 -0.02 0.03 -0.05 0.01 3 6 0.05 0.08 -0.06 0.08 0.10 0.02 -0.02 0.00 -0.06 4 6 0.04 -0.06 0.01 0.07 -0.11 -0.02 -0.02 0.06 0.04 5 6 -0.06 -0.02 0.00 -0.12 0.01 -0.01 0.04 -0.01 -0.01 6 6 0.02 0.07 0.01 0.03 0.11 0.01 -0.03 -0.03 -0.01 7 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 -0.01 8 1 0.09 -0.02 -0.08 0.21 0.00 0.05 -0.12 -0.05 -0.07 9 1 0.15 0.01 -0.02 0.24 0.06 0.00 -0.08 -0.03 0.01 10 1 -0.03 -0.05 0.00 -0.11 -0.21 -0.03 0.03 0.11 0.02 11 6 -0.06 0.04 0.02 -0.03 0.06 0.01 0.16 -0.10 -0.13 12 1 0.09 -0.09 -0.04 0.30 -0.03 -0.12 -0.21 -0.01 0.04 13 1 -0.10 0.04 0.15 -0.36 0.05 0.34 0.33 -0.05 -0.23 14 6 0.01 0.02 0.03 0.04 0.01 -0.03 0.03 0.01 0.03 15 1 0.65 -0.06 -0.12 0.09 0.11 -0.03 0.59 -0.06 -0.11 16 1 -0.60 -0.03 0.04 -0.20 -0.03 0.10 -0.52 -0.04 0.06 17 8 0.04 -0.03 -0.02 0.04 -0.04 -0.01 -0.13 0.08 0.09 18 16 -0.05 0.01 -0.03 0.15 0.00 0.15 0.03 0.00 0.03 19 8 0.08 0.00 0.07 -0.33 0.00 -0.29 -0.05 0.00 -0.05 28 29 30 A A A Frequencies -- 1103.9990 1131.4104 1150.4962 Red. masses -- 2.5067 1.3019 1.4229 Frc consts -- 1.8001 0.9819 1.1097 IR Inten -- 7.1183 20.6352 8.4043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.08 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 8 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 9 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 10 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 13 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 14 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 15 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 16 1 -0.33 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 17 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 18 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8498 1199.9044 1236.7440 Red. masses -- 1.4207 1.1320 1.2288 Frc consts -- 1.1202 0.9602 1.1073 IR Inten -- 9.1002 54.8871 25.9983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 2 6 0.03 -0.09 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.01 3 6 -0.02 0.07 0.01 -0.02 0.00 -0.02 0.06 0.02 0.02 4 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 7 1 -0.29 0.37 -0.01 -0.04 0.08 0.00 0.20 -0.28 0.01 8 1 0.40 -0.04 0.05 0.20 0.03 0.00 -0.37 -0.05 -0.04 9 1 -0.32 -0.10 -0.05 -0.05 -0.01 -0.01 -0.30 -0.02 -0.04 10 1 0.23 0.59 0.07 -0.03 -0.08 -0.01 0.22 0.50 0.06 11 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 12 1 0.03 0.00 -0.02 0.00 0.02 -0.01 -0.06 0.00 0.03 13 1 -0.15 -0.07 -0.03 0.01 0.01 0.03 0.03 0.01 0.02 14 6 0.05 -0.03 0.00 -0.06 -0.06 0.04 0.03 -0.02 0.01 15 1 -0.02 -0.08 0.01 0.37 0.57 -0.02 -0.26 0.33 0.09 16 1 0.14 -0.05 0.10 0.34 0.19 -0.56 -0.26 0.07 -0.26 17 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9128 1265.1637 1268.5703 Red. masses -- 1.2916 1.2142 1.1307 Frc consts -- 1.1813 1.1451 1.0721 IR Inten -- 29.8382 18.1087 26.3236 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 7 1 0.34 -0.42 0.01 0.04 -0.03 0.00 0.02 -0.01 0.00 8 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 9 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 10 1 0.00 0.01 0.00 0.12 0.20 0.02 0.07 0.12 0.02 11 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 12 1 -0.27 -0.11 0.10 0.50 -0.27 -0.21 0.06 0.67 -0.03 13 1 -0.27 -0.05 0.05 0.39 -0.03 -0.47 0.45 0.17 0.48 14 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 15 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 16 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.15 -0.01 0.10 17 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.9067 1294.1520 1354.0952 Red. masses -- 1.8484 1.5708 4.1440 Frc consts -- 1.7645 1.5500 4.4768 IR Inten -- 24.4311 39.5762 5.3192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 8 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 9 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 10 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.23 -0.09 -0.03 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.01 -0.14 0.02 0.27 0.01 -0.13 -0.01 -0.09 -0.03 13 1 0.04 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 14 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 15 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 16 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.16 0.05 0.03 17 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.1612 1532.3140 1638.7641 Red. masses -- 4.9354 5.0437 10.4074 Frc consts -- 6.4571 6.9775 16.4674 IR Inten -- 14.7772 38.8440 4.0202 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 8 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 9 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 10 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 13 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 14 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 15 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 16 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 17 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 16 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 -- 1649.9191 2652.9910 2655.3142 Red. masses -- 10.9549 1.0842 1.0856 Frc consts -- 17.5705 4.4962 4.5098 IR Inten -- 16.7940 66.2122 89.3153 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 0.02 0.07 -0.02 -0.13 -0.01 -0.31 0.28 0.01 0.68 13 1 -0.12 -0.02 0.01 -0.04 0.23 -0.04 0.09 -0.52 0.10 14 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 15 1 -0.04 0.02 0.03 0.16 -0.08 0.71 0.07 -0.04 0.32 16 1 0.00 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2719.9633 2734.4095 2747.4518 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5587 4.6269 4.7570 IR Inten -- 60.4019 89.6759 14.3038 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 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 8 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 9 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 10 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 13 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 14 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 15 1 -0.01 0.00 -0.03 -0.12 0.03 -0.57 -0.01 0.00 -0.03 16 1 0.00 0.06 0.02 -0.04 0.75 0.27 0.00 0.05 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2752.1124 2757.7963 2766.7797 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.4141 213.0794 136.1640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 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 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 8 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 9 1 -0.09 0.69 0.03 -0.04 0.30 0.01 0.04 -0.35 -0.01 10 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 13 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 16 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 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 -- 744.088482621.040573181.32190 X 0.99998 0.00026 0.00616 Y -0.00031 0.99996 0.00942 Z -0.00616 -0.00943 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42544 0.68856 0.56729 Zero-point vibrational energy 356044.1 (Joules/Mol) 85.09659 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.12 166.39 211.64 340.46 389.59 (Kelvin) 426.57 490.75 505.55 620.26 641.18 674.21 803.29 832.31 925.76 995.85 1068.70 1148.67 1195.64 1241.26 1267.97 1298.25 1365.56 1397.90 1416.96 1508.08 1536.69 1560.63 1588.41 1627.85 1655.31 1664.45 1726.39 1779.40 1792.59 1820.29 1825.19 1831.43 1861.99 1948.24 2144.01 2204.66 2357.81 2373.86 3817.06 3820.40 3913.42 3934.20 3952.97 3959.67 3967.85 3980.77 Zero-point correction= 0.135610 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100417 Sum of electronic and zero-point Energies= 0.056642 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021449 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.542 95.820 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.581 24.347 Vibration 1 0.595 1.979 4.984 Vibration 2 0.608 1.936 3.172 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.403 0.855 Vibration 10 0.805 1.371 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.647956D-46 -46.188454 -106.352846 Total V=0 0.154064D+17 16.187702 37.273562 Vib (Bot) 0.848853D-60 -60.071168 -138.318975 Vib (Bot) 1 0.450025D+01 0.653236 1.504132 Vib (Bot) 2 0.176882D+01 0.247683 0.570312 Vib (Bot) 3 0.137961D+01 0.139757 0.321802 Vib (Bot) 4 0.829886D+00 -0.080981 -0.186467 Vib (Bot) 5 0.713431D+00 -0.146648 -0.337669 Vib (Bot) 6 0.642716D+00 -0.191981 -0.442052 Vib (Bot) 7 0.544012D+00 -0.264392 -0.608785 Vib (Bot) 8 0.524612D+00 -0.280161 -0.645096 Vib (Bot) 9 0.403826D+00 -0.393806 -0.906771 Vib (Bot) 10 0.386166D+00 -0.413226 -0.951488 Vib (Bot) 11 0.360374D+00 -0.443246 -1.020612 Vib (Bot) 12 0.278832D+00 -0.554657 -1.277146 Vib (Bot) 13 0.263814D+00 -0.578702 -1.332510 Vib (V=0) 0.201831D+03 2.304989 5.307432 Vib (V=0) 1 0.502794D+01 0.701390 1.615010 Vib (V=0) 2 0.233813D+01 0.368869 0.849351 Vib (V=0) 3 0.196742D+01 0.293898 0.676724 Vib (V=0) 4 0.146887D+01 0.166984 0.384494 Vib (V=0) 5 0.137120D+01 0.137100 0.315684 Vib (V=0) 6 0.131430D+01 0.118694 0.273304 Vib (V=0) 7 0.123888D+01 0.093030 0.214210 Vib (V=0) 8 0.122472D+01 0.088037 0.202712 Vib (V=0) 9 0.114271D+01 0.057936 0.133402 Vib (V=0) 10 0.113176D+01 0.053755 0.123776 Vib (V=0) 11 0.111634D+01 0.047795 0.110052 Vib (V=0) 12 0.107249D+01 0.030394 0.069985 Vib (V=0) 13 0.106533D+01 0.027484 0.063285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891660D+06 5.950199 13.700840 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003123 0.000025427 0.000001280 2 6 0.000028129 0.000001468 0.000003339 3 6 -0.000009406 -0.000032574 -0.000001237 4 6 -0.000010679 -0.000007845 0.000001054 5 6 0.000005077 0.000004548 -0.000000808 6 6 0.000004070 -0.000026840 0.000000738 7 1 -0.000002743 -0.000006353 0.000000177 8 1 -0.000003869 0.000000588 -0.000000333 9 1 -0.000003757 0.000002139 0.000000224 10 1 -0.000006843 0.000005744 -0.000002986 11 6 0.000002274 0.000038859 0.000006112 12 1 0.000009104 -0.000011965 0.000008159 13 1 0.000008514 -0.000011856 -0.000006191 14 6 0.000004028 0.000051972 0.000003775 15 1 -0.000009205 0.000005305 -0.000001251 16 1 -0.000002172 -0.000023295 -0.000014854 17 8 -0.000000405 -0.000000176 0.000001435 18 16 -0.000036007 -0.000025721 -0.000024719 19 8 0.000027014 0.000010575 0.000026085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051972 RMS 0.000015418 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038017 RMS 0.000007863 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 --- 0.00110 0.00603 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04166 0.04467 Eigenvalues --- 0.06087 0.07069 0.08312 0.08369 0.08941 Eigenvalues --- 0.09099 0.10927 0.11038 0.11094 0.11840 Eigenvalues --- 0.14164 0.14528 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19370 0.21233 0.24580 0.25088 Eigenvalues --- 0.25230 0.25794 0.26356 0.26461 0.27384 Eigenvalues --- 0.27935 0.28123 0.33882 0.38441 0.40297 Eigenvalues --- 0.48169 0.49201 0.52693 0.53108 0.53613 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 69.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026089 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 0.00001 0.00000 0.00007 0.00007 2.63724 R2 2.64477 -0.00001 0.00000 -0.00008 -0.00008 2.64469 R3 2.05838 0.00001 0.00000 0.00003 0.00003 2.05841 R4 2.65600 -0.00002 0.00000 -0.00010 -0.00010 2.65590 R5 2.05672 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66171 0.00001 0.00000 0.00007 0.00007 2.66178 R7 2.80362 -0.00002 0.00000 -0.00003 -0.00003 2.80359 R8 2.64724 0.00000 0.00000 -0.00005 -0.00005 2.64719 R9 2.83881 0.00002 0.00000 0.00007 0.00007 2.83888 R10 2.63818 0.00001 0.00000 0.00007 0.00007 2.63825 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05681 0.00001 0.00000 0.00004 0.00004 2.05685 R13 2.09198 0.00001 0.00000 0.00003 0.00003 2.09201 R14 2.09532 -0.00001 0.00000 -0.00007 -0.00007 2.09525 R15 2.70751 0.00000 0.00000 0.00004 0.00004 2.70755 R16 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 R17 2.08972 0.00003 0.00000 0.00012 0.00012 2.08984 R18 3.47998 -0.00002 0.00000 -0.00013 -0.00013 3.47985 R19 3.17308 0.00000 0.00000 0.00006 0.00006 3.17314 R20 2.76829 0.00004 0.00000 0.00009 0.00009 2.76838 A1 2.09813 0.00000 0.00000 0.00002 0.00002 2.09815 A2 2.09230 0.00000 0.00000 -0.00007 -0.00007 2.09224 A3 2.09275 0.00000 0.00000 0.00005 0.00005 2.09280 A4 2.09964 0.00000 0.00000 -0.00004 -0.00004 2.09960 A5 2.08991 0.00000 0.00000 -0.00004 -0.00004 2.08987 A6 2.09359 0.00001 0.00000 0.00008 0.00008 2.09368 A7 2.08221 0.00001 0.00000 0.00004 0.00004 2.08226 A8 2.09652 0.00000 0.00000 0.00008 0.00008 2.09660 A9 2.10403 -0.00001 0.00000 -0.00013 -0.00013 2.10391 A10 2.09511 -0.00001 0.00000 -0.00001 -0.00001 2.09510 A11 2.08067 0.00000 0.00000 -0.00010 -0.00010 2.08057 A12 2.10674 0.00001 0.00000 0.00011 0.00011 2.10684 A13 2.09846 0.00000 0.00000 -0.00003 -0.00003 2.09843 A14 2.09328 0.00001 0.00000 0.00006 0.00006 2.09334 A15 2.09144 0.00000 0.00000 -0.00003 -0.00003 2.09141 A16 2.09263 0.00000 0.00000 0.00002 0.00002 2.09265 A17 2.09524 0.00000 0.00000 0.00004 0.00004 2.09528 A18 2.09529 0.00000 0.00000 -0.00006 -0.00006 2.09523 A19 1.96479 0.00000 0.00000 -0.00003 -0.00003 1.96476 A20 1.97780 0.00001 0.00000 0.00008 0.00008 1.97787 A21 1.90118 0.00000 0.00000 -0.00012 -0.00012 1.90105 A22 1.90205 0.00001 0.00000 0.00019 0.00019 1.90223 A23 1.91536 0.00000 0.00000 -0.00006 -0.00006 1.91530 A24 1.79472 -0.00001 0.00000 -0.00006 -0.00006 1.79466 A25 1.91824 -0.00001 0.00000 -0.00008 -0.00008 1.91816 A26 1.96192 -0.00001 0.00000 -0.00007 -0.00007 1.96184 A27 1.98118 0.00001 0.00000 -0.00001 -0.00001 1.98117 A28 1.82822 0.00001 0.00000 0.00008 0.00008 1.82830 A29 1.89499 0.00000 0.00000 0.00012 0.00012 1.89511 A30 1.87183 -0.00001 0.00000 -0.00003 -0.00003 1.87180 A31 2.08420 0.00000 0.00000 -0.00007 -0.00007 2.08414 A32 1.77654 0.00000 0.00000 -0.00008 -0.00008 1.77646 A33 1.80180 0.00001 0.00000 0.00008 0.00008 1.80188 A34 1.91223 -0.00001 0.00000 -0.00018 -0.00018 1.91205 D1 0.00434 0.00000 0.00000 0.00002 0.00002 0.00436 D2 3.13722 0.00000 0.00000 0.00002 0.00002 3.13724 D3 -3.13576 0.00000 0.00000 0.00002 0.00002 -3.13574 D4 -0.00287 0.00000 0.00000 0.00001 0.00001 -0.00286 D5 0.01094 0.00000 0.00000 -0.00006 -0.00006 0.01087 D6 -3.13656 0.00000 0.00000 -0.00008 -0.00008 -3.13665 D7 -3.13216 0.00000 0.00000 -0.00005 -0.00005 -3.13221 D8 0.00353 0.00000 0.00000 -0.00008 -0.00008 0.00345 D9 -0.01704 0.00000 0.00000 0.00004 0.00004 -0.01700 D10 3.09354 0.00000 0.00000 0.00002 0.00002 3.09356 D11 3.13328 0.00000 0.00000 0.00004 0.00004 3.13333 D12 -0.03932 0.00000 0.00000 0.00002 0.00002 -0.03930 D13 0.01462 0.00000 0.00000 -0.00006 -0.00006 0.01456 D14 -3.08807 0.00000 0.00000 0.00002 0.00002 -3.08805 D15 -3.09582 0.00000 0.00000 -0.00005 -0.00005 -3.09587 D16 0.08467 0.00000 0.00000 0.00004 0.00004 0.08471 D17 -1.69185 0.00000 0.00000 -0.00033 -0.00033 -1.69218 D18 0.33701 0.00000 0.00000 -0.00032 -0.00032 0.33669 D19 2.46544 0.00000 0.00000 -0.00042 -0.00042 2.46502 D20 1.41834 0.00000 0.00000 -0.00034 -0.00034 1.41800 D21 -2.83599 0.00000 0.00000 -0.00034 -0.00034 -2.83632 D22 -0.70756 -0.00001 0.00000 -0.00043 -0.00043 -0.70799 D23 0.00048 0.00000 0.00000 0.00003 0.00003 0.00051 D24 -3.13888 0.00000 0.00000 0.00002 0.00002 -3.13886 D25 3.10259 0.00000 0.00000 -0.00006 -0.00006 3.10252 D26 -0.03678 0.00000 0.00000 -0.00007 -0.00007 -0.03685 D27 -1.28888 0.00001 0.00000 0.00046 0.00046 -1.28842 D28 2.82580 -0.00001 0.00000 0.00017 0.00017 2.82597 D29 0.83970 0.00000 0.00000 0.00028 0.00028 0.83997 D30 1.89188 0.00001 0.00000 0.00054 0.00054 1.89243 D31 -0.27663 -0.00001 0.00000 0.00026 0.00026 -0.27637 D32 -2.26273 0.00000 0.00000 0.00036 0.00036 -2.26237 D33 -0.01332 0.00000 0.00000 0.00004 0.00004 -0.01328 D34 3.13418 0.00000 0.00000 0.00006 0.00006 3.13424 D35 3.12605 0.00000 0.00000 0.00004 0.00004 3.12609 D36 -0.00964 0.00000 0.00000 0.00007 0.00007 -0.00957 D37 -1.10346 0.00000 0.00000 -0.00023 -0.00023 -1.10369 D38 1.05480 -0.00001 0.00000 -0.00039 -0.00039 1.05441 D39 3.07687 0.00000 0.00000 -0.00023 -0.00023 3.07664 D40 0.41545 0.00001 0.00000 0.00043 0.00043 0.41588 D41 2.39828 0.00000 0.00000 0.00023 0.00023 2.39850 D42 -1.72334 0.00001 0.00000 0.00044 0.00044 -1.72290 D43 0.25949 0.00000 0.00000 0.00024 0.00024 0.25973 D44 2.59324 0.00000 0.00000 0.00030 0.00030 2.59355 D45 -1.70712 -0.00001 0.00000 0.00011 0.00011 -1.70701 D46 0.46576 0.00000 0.00000 -0.00009 -0.00009 0.46567 D47 -1.43328 0.00000 0.00000 -0.00008 -0.00008 -1.43336 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-2.330205D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3996 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,14) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5022 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.107 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1088 -DE/DX = 0.0 ! ! R15 R(11,17) 1.4328 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1129 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1058 -DE/DX = 0.0 ! ! R18 R(14,18) 1.8415 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6791 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2141 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8802 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9057 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3007 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7433 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9541 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.302 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.1216 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.5523 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0411 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2137 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.707 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.233 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9362 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8308 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8991 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0486 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0515 -DE/DX = 0.0 ! ! A19 A(4,11,12) 112.5744 -DE/DX = 0.0 ! ! A20 A(4,11,13) 113.3195 -DE/DX = 0.0 ! ! A21 A(4,11,17) 108.9294 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.9792 -DE/DX = 0.0 ! ! A23 A(12,11,17) 109.7418 -DE/DX = 0.0 ! ! A24 A(13,11,17) 102.8298 -DE/DX = 0.0 ! ! A25 A(3,14,15) 109.9068 -DE/DX = 0.0 ! ! A26 A(3,14,16) 112.4097 -DE/DX = 0.0 ! ! A27 A(3,14,18) 113.5131 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.7491 -DE/DX = 0.0 ! ! A29 A(15,14,18) 108.5751 -DE/DX = 0.0 ! ! A30 A(16,14,18) 107.2477 -DE/DX = 0.0 ! ! A31 A(11,17,18) 119.416 -DE/DX = 0.0 ! ! A32 A(14,18,17) 101.7882 -DE/DX = 0.0 ! ! A33 A(14,18,19) 103.2358 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.5625 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2484 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.7494 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6656 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6266 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7119 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4595 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2021 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9761 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 177.2471 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5239 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -2.2529 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8378 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9334 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -177.3776 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 4.8512 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -96.936 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 19.3092 -DE/DX = 0.0 ! ! D19 D(2,3,14,18) 141.2594 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) 81.2647 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) -162.4901 -DE/DX = 0.0 ! ! D22 D(4,3,14,18) -40.5399 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0276 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.8447 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7651 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -2.1072 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -73.8471 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 161.9063 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 48.1111 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 108.3969 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -15.8496 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -129.6448 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7632 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5752 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.1092 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.5524 -DE/DX = 0.0 ! ! D37 D(4,11,17,18) -63.2235 -DE/DX = 0.0 ! ! D38 D(12,11,17,18) 60.4356 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) 176.2917 -DE/DX = 0.0 ! ! D40 D(3,14,18,17) 23.8035 -DE/DX = 0.0 ! ! D41 D(3,14,18,19) 137.411 -DE/DX = 0.0 ! ! D42 D(15,14,18,17) -98.74 -DE/DX = 0.0 ! ! D43 D(15,14,18,19) 14.8675 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) 148.5818 -DE/DX = 0.0 ! ! D45 D(16,14,18,19) -97.8107 -DE/DX = 0.0 ! ! D46 D(11,17,18,14) 26.686 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 10 14:28:40 2017.