Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo product mi nimum pm6 opt try 1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.63469 -0.67666 0.24035 C 0.86567 0.71342 0.2314 H 1.54233 -2.63133 0.03633 C 1.71043 -1.55608 0.03535 C 2.16005 1.2076 0.02933 C 3.22585 0.32543 -0.16133 C 2.99846 -1.05538 -0.16243 H 2.33689 2.28255 0.01731 H 4.23192 0.71198 -0.314 H 3.82941 -1.74242 -0.31767 O -3.15616 -0.24203 0.46503 O -1.32462 1.25982 -0.54704 S -2.0156 -0.27029 -0.45224 C -0.73105 -1.19774 0.48872 H -0.83434 -2.26698 0.22728 H -0.97264 -1.14879 1.57308 C -0.30537 1.64223 0.38431 H -0.08075 2.68656 0.08742 H -0.71804 1.64029 1.41125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4092 estimate D2E/DX2 ! ! R2 R(1,4) 1.4045 estimate D2E/DX2 ! ! R3 R(1,14) 1.4827 estimate D2E/DX2 ! ! R4 R(2,5) 1.4002 estimate D2E/DX2 ! ! R5 R(2,17) 1.5025 estimate D2E/DX2 ! ! R6 R(3,4) 1.0883 estimate D2E/DX2 ! ! R7 R(4,7) 1.396 estimate D2E/DX2 ! ! R8 R(5,6) 1.3966 estimate D2E/DX2 ! ! R9 R(5,8) 1.0895 estimate D2E/DX2 ! ! R10 R(6,7) 1.3994 estimate D2E/DX2 ! ! R11 R(6,9) 1.0885 estimate D2E/DX2 ! ! R12 R(7,10) 1.0893 estimate D2E/DX2 ! ! R13 R(11,13) 1.4639 estimate D2E/DX2 ! ! R14 R(12,13) 1.6816 estimate D2E/DX2 ! ! R15 R(12,17) 1.4327 estimate D2E/DX2 ! ! R16 R(13,14) 1.8427 estimate D2E/DX2 ! ! R17 R(14,15) 1.1056 estimate D2E/DX2 ! ! R18 R(14,16) 1.112 estimate D2E/DX2 ! ! R19 R(17,18) 1.1087 estimate D2E/DX2 ! ! R20 R(17,19) 1.1068 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.4188 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.9152 estimate D2E/DX2 ! ! A3 A(4,1,14) 120.6572 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0403 estimate D2E/DX2 ! ! A5 A(1,2,17) 118.7781 estimate D2E/DX2 ! ! A6 A(5,2,17) 121.1326 estimate D2E/DX2 ! ! A7 A(1,4,3) 120.0124 estimate D2E/DX2 ! ! A8 A(1,4,7) 120.1845 estimate D2E/DX2 ! ! A9 A(3,4,7) 119.8021 estimate D2E/DX2 ! ! A10 A(2,5,6) 120.1485 estimate D2E/DX2 ! ! A11 A(2,5,8) 119.9929 estimate D2E/DX2 ! ! A12 A(6,5,8) 119.8583 estimate D2E/DX2 ! ! A13 A(5,6,7) 119.9576 estimate D2E/DX2 ! ! A14 A(5,6,9) 120.0111 estimate D2E/DX2 ! ! A15 A(7,6,9) 120.0305 estimate D2E/DX2 ! ! A16 A(4,7,6) 120.2459 estimate D2E/DX2 ! ! A17 A(4,7,10) 119.8542 estimate D2E/DX2 ! ! A18 A(6,7,10) 119.8999 estimate D2E/DX2 ! ! A19 A(13,12,17) 119.9053 estimate D2E/DX2 ! ! A20 A(11,13,12) 109.7498 estimate D2E/DX2 ! ! A21 A(11,13,14) 103.4665 estimate D2E/DX2 ! ! A22 A(12,13,14) 101.5551 estimate D2E/DX2 ! ! A23 A(1,14,13) 112.3138 estimate D2E/DX2 ! ! A24 A(1,14,15) 112.7261 estimate D2E/DX2 ! ! A25 A(1,14,16) 110.3646 estimate D2E/DX2 ! ! A26 A(13,14,15) 107.5104 estimate D2E/DX2 ! ! A27 A(13,14,16) 108.9253 estimate D2E/DX2 ! ! A28 A(15,14,16) 104.6471 estimate D2E/DX2 ! ! A29 A(2,17,12) 108.8646 estimate D2E/DX2 ! ! A30 A(2,17,18) 113.3996 estimate D2E/DX2 ! ! A31 A(2,17,19) 112.5796 estimate D2E/DX2 ! ! A32 A(12,17,18) 102.7956 estimate D2E/DX2 ! ! A33 A(12,17,19) 109.7223 estimate D2E/DX2 ! ! A34 A(18,17,19) 109.0059 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -0.471 estimate D2E/DX2 ! ! D2 D(4,1,2,17) 177.0144 estimate D2E/DX2 ! ! D3 D(14,1,2,5) 178.4533 estimate D2E/DX2 ! ! D4 D(14,1,2,17) -4.0613 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -179.7532 estimate D2E/DX2 ! ! D6 D(2,1,4,7) 0.6161 estimate D2E/DX2 ! ! D7 D(14,1,4,3) 1.3307 estimate D2E/DX2 ! ! D8 D(14,1,4,7) -178.3 estimate D2E/DX2 ! ! D9 D(2,1,14,13) 44.2047 estimate D2E/DX2 ! ! D10 D(2,1,14,15) 165.8398 estimate D2E/DX2 ! ! D11 D(2,1,14,16) -77.5513 estimate D2E/DX2 ! ! D12 D(4,1,14,13) -136.8846 estimate D2E/DX2 ! ! D13 D(4,1,14,15) -15.2495 estimate D2E/DX2 ! ! D14 D(4,1,14,16) 101.3595 estimate D2E/DX2 ! ! D15 D(1,2,5,6) -0.1205 estimate D2E/DX2 ! ! D16 D(1,2,5,8) 179.6763 estimate D2E/DX2 ! ! D17 D(17,2,5,6) -177.5456 estimate D2E/DX2 ! ! D18 D(17,2,5,8) 2.2512 estimate D2E/DX2 ! ! D19 D(1,2,17,12) -50.1518 estimate D2E/DX2 ! ! D20 D(1,2,17,18) -163.9099 estimate D2E/DX2 ! ! D21 D(1,2,17,19) 71.7395 estimate D2E/DX2 ! ! D22 D(5,2,17,12) 127.3052 estimate D2E/DX2 ! ! D23 D(5,2,17,18) 13.547 estimate D2E/DX2 ! ! D24 D(5,2,17,19) -110.8036 estimate D2E/DX2 ! ! D25 D(1,4,7,6) -0.1706 estimate D2E/DX2 ! ! D26 D(1,4,7,10) 179.8001 estimate D2E/DX2 ! ! D27 D(3,4,7,6) -179.802 estimate D2E/DX2 ! ! D28 D(3,4,7,10) 0.1687 estimate D2E/DX2 ! ! D29 D(2,5,6,7) 0.5704 estimate D2E/DX2 ! ! D30 D(2,5,6,9) -179.74 estimate D2E/DX2 ! ! D31 D(8,5,6,7) -179.2267 estimate D2E/DX2 ! ! D32 D(8,5,6,9) 0.463 estimate D2E/DX2 ! ! D33 D(5,6,7,4) -0.4259 estimate D2E/DX2 ! ! D34 D(5,6,7,10) 179.6034 estimate D2E/DX2 ! ! D35 D(9,6,7,4) 179.8845 estimate D2E/DX2 ! ! D36 D(9,6,7,10) -0.0862 estimate D2E/DX2 ! ! D37 D(17,12,13,11) 88.1271 estimate D2E/DX2 ! ! D38 D(17,12,13,14) -20.8964 estimate D2E/DX2 ! ! D39 D(13,12,17,2) 60.9982 estimate D2E/DX2 ! ! D40 D(13,12,17,18) -178.4729 estimate D2E/DX2 ! ! D41 D(13,12,17,19) -62.6119 estimate D2E/DX2 ! ! D42 D(11,13,14,1) -143.951 estimate D2E/DX2 ! ! D43 D(11,13,14,15) 91.4818 estimate D2E/DX2 ! ! D44 D(11,13,14,16) -21.3781 estimate D2E/DX2 ! ! D45 D(12,13,14,1) -30.1468 estimate D2E/DX2 ! ! D46 D(12,13,14,15) -154.714 estimate D2E/DX2 ! ! D47 D(12,13,14,16) 92.4261 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 0.634688 -0.676660 0.240347 2 6 0 0.865667 0.713418 0.231403 3 1 0 1.542325 -2.631326 0.036325 4 6 0 1.710431 -1.556076 0.035347 5 6 0 2.160046 1.207602 0.029334 6 6 0 3.225852 0.325432 -0.161326 7 6 0 2.998459 -1.055377 -0.162425 8 1 0 2.336886 2.282546 0.017306 9 1 0 4.231916 0.711978 -0.314004 10 1 0 3.829408 -1.742416 -0.317671 11 8 0 -3.156161 -0.242032 0.465025 12 8 0 -1.324616 1.259824 -0.547042 13 16 0 -2.015601 -0.270288 -0.452239 14 6 0 -0.731047 -1.197737 0.488723 15 1 0 -0.834337 -2.266978 0.227277 16 1 0 -0.972637 -1.148794 1.573080 17 6 0 -0.305366 1.642230 0.384311 18 1 0 -0.080747 2.686558 0.087418 19 1 0 -0.718040 1.640289 1.411247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409166 0.000000 3 H 2.164752 3.418075 0.000000 4 C 1.404500 2.429541 1.088312 0.000000 5 C 2.433452 1.400167 3.888315 2.800019 0.000000 6 C 2.807073 2.423890 3.408188 2.423892 1.396609 7 C 2.427564 2.798667 2.154865 1.396005 2.420905 8 H 3.421129 2.161593 4.977733 3.889446 1.089459 9 H 3.895596 3.410147 4.305149 3.409399 2.157816 10 H 3.413716 3.887977 2.479158 2.156249 3.407314 11 O 3.822292 4.140358 5.288505 5.059155 5.527506 12 O 2.865105 2.387860 4.868338 4.180907 3.532394 13 S 2.769268 3.120376 4.297910 3.971688 4.455569 14 C 1.482715 2.503642 2.725447 2.508938 3.788814 15 H 2.165021 3.431150 2.411998 2.649163 4.591102 16 H 2.140696 2.940628 3.299174 3.119191 4.213010 17 C 2.506328 1.502462 4.668869 3.796627 2.528471 18 H 3.441870 2.193106 5.560293 4.605537 2.685487 19 H 2.927308 2.181570 5.024575 4.243503 3.221844 6 7 8 9 10 6 C 0.000000 7 C 1.399408 0.000000 8 H 2.156957 3.407596 0.000000 9 H 1.088528 2.160541 2.483463 0.000000 10 H 2.159796 1.089312 4.305828 2.487182 0.000000 11 O 6.437734 6.239757 6.061973 7.490040 7.187624 12 O 4.661397 4.919051 3.843312 5.588335 5.969089 13 S 5.283213 5.083420 5.067699 6.325775 6.029046 14 C 4.289482 3.788598 4.663348 5.377953 4.663121 15 H 4.832881 4.038585 5.549677 5.902041 4.724685 16 H 4.775858 4.334779 5.014725 5.840456 5.194898 17 C 3.808041 4.300147 2.743391 4.684009 5.389338 18 H 4.070674 4.852423 2.452160 4.760165 5.921927 19 H 4.444786 4.853393 3.418792 5.323562 5.925465 11 12 13 14 15 11 O 0.000000 12 O 2.575734 0.000000 13 S 1.463916 1.681574 0.000000 14 C 2.606743 2.732168 1.842729 0.000000 15 H 3.089951 3.643937 2.417415 1.105576 0.000000 16 H 2.611088 3.228041 2.441611 1.112021 1.755178 17 C 3.418185 1.432663 2.698601 2.873590 3.947959 18 H 4.263496 1.996326 3.574609 3.958748 5.012482 19 H 3.222251 2.085086 2.967583 2.984227 4.084366 16 17 18 19 16 H 0.000000 17 C 3.106161 0.000000 18 H 4.208632 1.108702 0.000000 19 H 2.805351 1.106753 1.803703 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603056 -0.661682 0.206812 2 6 0 0.787601 0.734768 0.247072 3 1 0 1.576810 -2.577099 -0.056112 4 6 0 1.708962 -1.497474 -0.019120 5 6 0 2.066180 1.278150 0.072606 6 6 0 3.162144 0.438786 -0.139170 7 6 0 2.980945 -0.947942 -0.189122 8 1 0 2.207150 2.358137 0.098616 9 1 0 4.155815 0.863418 -0.270312 10 1 0 3.835429 -1.601382 -0.360801 11 8 0 -3.201680 -0.360692 0.414904 12 8 0 -1.414102 1.234758 -0.530352 13 16 0 -2.054325 -0.319731 -0.493361 14 6 0 -0.746269 -1.235874 0.426053 15 1 0 -0.811979 -2.298357 0.127537 16 1 0 -0.997055 -1.232152 1.509420 17 6 0 -0.414816 1.618533 0.421839 18 1 0 -0.223050 2.679285 0.162511 19 1 0 -0.834481 1.567736 1.444679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4187337 0.6905308 0.5684658 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 341.0668927328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788725455607E-01 A.U. after 21 cycles NFock= 20 Conv=0.86D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15977 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80671 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61064 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46802 -0.45626 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32606 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01036 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13330 0.15699 Alpha virt. eigenvalues -- 0.16408 0.16873 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19027 0.19522 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21502 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.907000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.102331 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846070 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206681 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123446 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167080 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.110841 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850886 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848979 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853987 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.699641 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.562125 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.779400 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611404 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.810693 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.792084 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.018044 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845717 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.863590 Mulliken charges: 1 1 C 0.093000 2 C -0.102331 3 H 0.153930 4 C -0.206681 5 C -0.123446 6 C -0.167080 7 C -0.110841 8 H 0.149114 9 H 0.151021 10 H 0.146013 11 O -0.699641 12 O -0.562125 13 S 1.220600 14 C -0.611404 15 H 0.189307 16 H 0.207916 17 C -0.018044 18 H 0.154283 19 H 0.136410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.093000 2 C -0.102331 4 C -0.052751 5 C 0.025668 6 C -0.016059 7 C 0.035172 11 O -0.699641 12 O -0.562125 13 S 1.220600 14 C -0.214181 17 C 0.272649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0864 Y= -0.8270 Z= -0.6339 Tot= 4.2172 N-N= 3.410668927328D+02 E-N=-6.103380938432D+02 KE=-3.436847765731D+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 -0.000000812 -0.000016380 -0.000085790 2 6 0.000014060 -0.000008224 -0.000041810 3 1 0.000007313 0.000006477 -0.000008937 4 6 0.000049876 0.000017676 -0.000051918 5 6 -0.000020189 -0.000011430 0.000077635 6 6 0.000015299 0.000018331 0.000131000 7 6 0.000012073 0.000021221 0.000066233 8 1 -0.000005387 -0.000005237 0.000010969 9 1 -0.000014655 -0.000003706 0.000021406 10 1 -0.000001191 0.000003830 0.000009240 11 8 0.000231065 0.000127827 0.000183640 12 8 -0.000004100 -0.000075654 -0.000145999 13 16 -0.000259060 0.000007134 0.000170650 14 6 -0.000020135 -0.000080467 -0.000142130 15 1 0.000004135 0.000042092 -0.000017881 16 1 0.000010967 -0.000020004 -0.000056866 17 6 -0.000014963 -0.000021027 -0.000097352 18 1 -0.000001423 -0.000003715 -0.000010321 19 1 -0.000002871 0.000001256 -0.000011769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259060 RMS 0.000074423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318335 RMS 0.000098463 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04306 0.06436 0.06663 0.06840 Eigenvalues --- 0.07360 0.10012 0.11110 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19114 0.22000 0.22277 0.22784 0.23267 Eigenvalues --- 0.23755 0.24631 0.31244 0.32387 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36474 0.39019 0.40296 Eigenvalues --- 0.41554 0.44307 0.45351 0.45854 0.46128 Eigenvalues --- 0.89985 RFO step: Lambda=-4.07670148D-05 EMin= 7.99119439D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01057687 RMS(Int)= 0.00006942 Iteration 2 RMS(Cart)= 0.00008465 RMS(Int)= 0.00001053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66294 -0.00002 0.00000 0.00029 0.00029 2.66322 R2 2.65412 0.00003 0.00000 0.00017 0.00017 2.65429 R3 2.80193 0.00003 0.00000 0.00049 0.00049 2.80242 R4 2.64593 -0.00006 0.00000 -0.00009 -0.00009 2.64584 R5 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R6 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R7 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R8 2.63921 -0.00004 0.00000 -0.00019 -0.00019 2.63902 R9 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R10 2.64450 -0.00001 0.00000 -0.00016 -0.00016 2.64434 R11 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R12 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R13 2.76640 -0.00006 0.00000 -0.00007 -0.00007 2.76633 R14 3.17771 -0.00007 0.00000 -0.00046 -0.00046 3.17725 R15 2.70734 0.00000 0.00000 -0.00022 -0.00021 2.70713 R16 3.48225 -0.00007 0.00000 -0.00009 -0.00009 3.48216 R17 2.08924 -0.00004 0.00000 -0.00011 -0.00011 2.08913 R18 2.10142 -0.00006 0.00000 -0.00018 -0.00018 2.10123 R19 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R20 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 A1 2.08425 -0.00002 0.00000 -0.00055 -0.00055 2.08370 A2 2.09291 -0.00018 0.00000 0.00121 0.00118 2.09410 A3 2.10587 0.00020 0.00000 -0.00078 -0.00076 2.10510 A4 2.09510 0.00003 0.00000 0.00008 0.00009 2.09519 A5 2.07307 0.00003 0.00000 0.00131 0.00129 2.07436 A6 2.11416 -0.00007 0.00000 -0.00131 -0.00130 2.11287 A7 2.09461 0.00002 0.00000 -0.00014 -0.00014 2.09447 A8 2.09762 -0.00002 0.00000 0.00035 0.00034 2.09796 A9 2.09094 0.00000 0.00000 -0.00024 -0.00024 2.09070 A10 2.09699 0.00001 0.00000 0.00026 0.00026 2.09725 A11 2.09427 -0.00001 0.00000 -0.00017 -0.00017 2.09410 A12 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09183 A13 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A14 2.09459 0.00000 0.00000 0.00007 0.00007 2.09466 A15 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A16 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09867 A17 2.09185 0.00000 0.00000 0.00002 0.00002 2.09187 A18 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A19 2.09274 -0.00024 0.00000 -0.00130 -0.00134 2.09141 A20 1.91549 -0.00007 0.00000 -0.00207 -0.00206 1.91344 A21 1.80583 -0.00020 0.00000 -0.00147 -0.00146 1.80437 A22 1.77247 0.00009 0.00000 0.00074 0.00068 1.77315 A23 1.96025 0.00022 0.00000 0.00343 0.00339 1.96364 A24 1.96744 0.00006 0.00000 0.00021 0.00021 1.96765 A25 1.92622 -0.00018 0.00000 -0.00175 -0.00173 1.92449 A26 1.87641 -0.00001 0.00000 0.00037 0.00039 1.87680 A27 1.90110 -0.00014 0.00000 -0.00202 -0.00201 1.89909 A28 1.82644 0.00003 0.00000 -0.00058 -0.00058 1.82586 A29 1.90005 0.00028 0.00000 0.00155 0.00153 1.90158 A30 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A31 1.96488 -0.00007 0.00000 -0.00021 -0.00022 1.96467 A32 1.79412 -0.00001 0.00000 0.00042 0.00043 1.79455 A33 1.91501 -0.00017 0.00000 -0.00112 -0.00111 1.91390 A34 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 D1 -0.00822 -0.00006 0.00000 -0.00312 -0.00312 -0.01134 D2 3.08948 -0.00002 0.00000 -0.00114 -0.00114 3.08835 D3 3.11460 -0.00016 0.00000 -0.00967 -0.00967 3.10493 D4 -0.07088 -0.00012 0.00000 -0.00769 -0.00769 -0.07858 D5 -3.13729 0.00000 0.00000 -0.00046 -0.00046 -3.13774 D6 0.01075 0.00009 0.00000 0.00420 0.00420 0.01496 D7 0.02322 0.00010 0.00000 0.00612 0.00612 0.02934 D8 -3.11192 0.00019 0.00000 0.01078 0.01078 -3.10114 D9 0.77152 -0.00014 0.00000 -0.00641 -0.00642 0.76509 D10 2.89445 0.00006 0.00000 -0.00321 -0.00322 2.89123 D11 -1.35353 0.00001 0.00000 -0.00495 -0.00495 -1.35847 D12 -2.38909 -0.00024 0.00000 -0.01304 -0.01306 -2.40214 D13 -0.26615 -0.00004 0.00000 -0.00985 -0.00985 -0.27601 D14 1.76906 -0.00009 0.00000 -0.01158 -0.01158 1.75748 D15 -0.00210 -0.00002 0.00000 -0.00045 -0.00045 -0.00255 D16 3.13594 0.00003 0.00000 0.00169 0.00169 3.13764 D17 -3.09876 -0.00006 0.00000 -0.00254 -0.00254 -3.10129 D18 0.03929 -0.00001 0.00000 -0.00040 -0.00040 0.03889 D19 -0.87531 0.00012 0.00000 0.00937 0.00937 -0.86594 D20 -2.86077 -0.00001 0.00000 0.00812 0.00812 -2.85265 D21 1.25209 0.00005 0.00000 0.00890 0.00890 1.26099 D22 2.22189 0.00016 0.00000 0.01141 0.01141 2.23330 D23 0.23644 0.00003 0.00000 0.01015 0.01016 0.24660 D24 -1.93389 0.00009 0.00000 0.01094 0.01093 -1.92296 D25 -0.00298 -0.00004 0.00000 -0.00173 -0.00173 -0.00471 D26 3.13810 -0.00006 0.00000 -0.00284 -0.00284 3.13526 D27 -3.13814 0.00005 0.00000 0.00292 0.00292 -3.13522 D28 0.00294 0.00003 0.00000 0.00181 0.00181 0.00475 D29 0.00995 0.00007 0.00000 0.00295 0.00296 0.01291 D30 -3.13705 0.00004 0.00000 0.00175 0.00175 -3.13531 D31 -3.12810 0.00002 0.00000 0.00082 0.00082 -3.12728 D32 0.00808 -0.00001 0.00000 -0.00039 -0.00039 0.00769 D33 -0.00743 -0.00004 0.00000 -0.00187 -0.00187 -0.00930 D34 3.13467 -0.00002 0.00000 -0.00076 -0.00076 3.13391 D35 3.13958 -0.00001 0.00000 -0.00066 -0.00066 3.13891 D36 -0.00150 0.00001 0.00000 0.00045 0.00045 -0.00106 D37 1.53811 -0.00032 0.00000 -0.01854 -0.01855 1.51956 D38 -0.36471 -0.00011 0.00000 -0.01652 -0.01652 -0.38123 D39 1.06462 -0.00002 0.00000 0.00582 0.00580 1.07042 D40 -3.11494 0.00005 0.00000 0.00629 0.00628 -3.10866 D41 -1.09278 0.00000 0.00000 0.00579 0.00578 -1.08700 D42 -2.51242 0.00031 0.00000 0.01940 0.01941 -2.49301 D43 1.59666 0.00009 0.00000 0.01658 0.01659 1.61325 D44 -0.37312 0.00013 0.00000 0.01805 0.01805 -0.35507 D45 -0.52616 0.00021 0.00000 0.01694 0.01694 -0.50922 D46 -2.70027 -0.00001 0.00000 0.01413 0.01413 -2.68614 D47 1.61314 0.00003 0.00000 0.01559 0.01558 1.62873 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.063566 0.001800 NO RMS Displacement 0.010574 0.001200 NO Predicted change in Energy=-2.053722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633165 -0.677580 0.231641 2 6 0 0.864037 0.712684 0.225413 3 1 0 1.542683 -2.631372 0.027769 4 6 0 1.710163 -1.556036 0.028513 5 6 0 2.159469 1.207316 0.031697 6 6 0 3.226839 0.325886 -0.152807 7 6 0 2.999420 -1.054817 -0.159634 8 1 0 2.336215 2.282301 0.023380 9 1 0 4.233881 0.712935 -0.297350 10 1 0 3.831458 -1.741440 -0.310782 11 8 0 -3.148490 -0.229499 0.498663 12 8 0 -1.328556 1.256359 -0.551918 13 16 0 -2.025701 -0.269510 -0.439785 14 6 0 -0.731304 -1.201128 0.483307 15 1 0 -0.835277 -2.268868 0.216305 16 1 0 -0.965536 -1.159463 1.569483 17 6 0 -0.306462 1.642625 0.374539 18 1 0 -0.081344 2.685194 0.071906 19 1 0 -0.717534 1.646606 1.402095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409317 0.000000 3 H 2.164738 3.417943 0.000000 4 C 1.404589 2.429360 1.088301 0.000000 5 C 2.433601 1.400118 3.887926 2.799643 0.000000 6 C 2.807469 2.423942 3.407985 2.423801 1.396510 7 C 2.427872 2.798603 2.154700 1.395995 2.420614 8 H 3.421206 2.161440 4.977339 3.889062 1.089450 9 H 3.895961 3.410151 4.304955 3.409335 2.157747 10 H 3.413956 3.887906 2.478929 2.156244 3.407052 11 O 3.817459 4.130708 5.291298 5.058385 5.518779 12 O 2.863989 2.388993 4.867700 4.180943 3.536853 13 S 2.772527 3.123745 4.304691 3.978836 4.463066 14 C 1.482975 2.504855 2.724726 2.508697 3.789608 15 H 2.165354 3.431822 2.412810 2.650031 4.591998 16 H 2.139598 2.942583 3.291590 3.113074 4.210948 17 C 2.507323 1.502364 4.669758 3.797096 2.527420 18 H 3.441553 2.192740 5.559253 4.604283 2.684583 19 H 2.931926 2.181320 5.029756 4.247041 3.216848 6 7 8 9 10 6 C 0.000000 7 C 1.399323 0.000000 8 H 2.156807 3.407300 0.000000 9 H 1.088501 2.160510 2.483328 0.000000 10 H 2.159712 1.089305 4.305567 2.487183 0.000000 11 O 6.432549 6.237892 6.051200 7.484733 7.187548 12 O 4.666550 4.922072 3.848905 5.594713 5.972494 13 S 5.293961 5.093823 5.074700 6.337812 6.040657 14 C 4.289908 3.788546 4.664278 5.378302 4.662758 15 H 4.834230 4.039821 5.550561 5.903504 4.725931 16 H 4.769544 4.326855 5.013754 5.833085 5.185099 17 C 3.807376 4.300045 2.741576 4.682998 5.389243 18 H 4.069510 4.851021 2.451382 4.758921 5.920436 19 H 4.440731 4.853084 3.410329 5.317552 5.925042 11 12 13 14 15 11 O 0.000000 12 O 2.573647 0.000000 13 S 1.463879 1.681328 0.000000 14 C 2.605204 2.732699 1.842681 0.000000 15 H 3.096724 3.641527 2.417642 1.105517 0.000000 16 H 2.603224 3.235478 2.439902 1.111925 1.754661 17 C 3.405493 1.432550 2.697252 2.877369 3.950248 18 H 4.252640 1.996562 3.573882 3.961717 5.013182 19 H 3.200861 2.084180 2.962318 2.992315 4.092786 16 17 18 19 16 H 0.000000 17 C 3.116723 0.000000 18 H 4.219706 1.108700 0.000000 19 H 2.821975 1.106737 1.803553 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603494 -0.662479 0.195496 2 6 0 0.786429 0.734184 0.240675 3 1 0 1.581583 -2.575670 -0.067432 4 6 0 1.711940 -1.495960 -0.027048 5 6 0 2.065826 1.279232 0.078203 6 6 0 3.164578 0.441790 -0.125937 7 6 0 2.984887 -0.944742 -0.183789 8 1 0 2.205540 2.359229 0.109619 9 1 0 4.159012 0.867812 -0.246107 10 1 0 3.841441 -1.596815 -0.350222 11 8 0 -3.193676 -0.353254 0.438148 12 8 0 -1.416207 1.230154 -0.540157 13 16 0 -2.061443 -0.321600 -0.489207 14 6 0 -0.744444 -1.240820 0.414132 15 1 0 -0.809105 -2.301312 0.108609 16 1 0 -0.990125 -1.245808 1.498565 17 6 0 -0.416726 1.617822 0.410080 18 1 0 -0.224802 2.677557 0.146748 19 1 0 -0.837288 1.571257 1.432736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215697 0.6898689 0.5680239 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 341.0685145228 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000223 -0.000288 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789056565181E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 -0.000008526 0.000090969 0.000119401 2 6 -0.000135876 -0.000200388 -0.000143340 3 1 -0.000017704 -0.000002062 -0.000118861 4 6 0.000007247 -0.000000080 0.000251210 5 6 0.000005462 0.000054377 0.000167596 6 6 0.000042517 0.000007903 -0.000076153 7 6 0.000009236 -0.000025615 0.000018960 8 1 -0.000000309 0.000011778 -0.000029922 9 1 0.000002636 -0.000001454 0.000040491 10 1 -0.000008161 -0.000003558 -0.000023737 11 8 -0.000063037 0.000056530 0.000243727 12 8 0.000101298 -0.000147695 -0.000301237 13 16 0.000025881 0.000045178 0.000127477 14 6 0.000050117 0.000024124 -0.000375826 15 1 0.000042504 0.000060382 -0.000122726 16 1 0.000013971 -0.000016152 0.000128755 17 6 -0.000081405 0.000020066 0.000043814 18 1 -0.000016752 -0.000000258 -0.000047786 19 1 0.000030899 0.000025954 0.000098157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375826 RMS 0.000105594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206140 RMS 0.000068300 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.31D-05 DEPred=-2.05D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.26D-02 DXNew= 5.0454D-01 1.8777D-01 Trust test= 1.61D+00 RLast= 6.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02462 0.04181 0.06437 0.06723 0.07011 Eigenvalues --- 0.07517 0.10065 0.11101 0.11508 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19205 0.22000 0.22203 0.22792 0.23174 Eigenvalues --- 0.23670 0.24660 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33509 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36490 0.39017 0.40415 Eigenvalues --- 0.41668 0.44340 0.45369 0.45860 0.46143 Eigenvalues --- 0.90467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.30075236D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67147 -1.67147 Iteration 1 RMS(Cart)= 0.02656405 RMS(Int)= 0.00045578 Iteration 2 RMS(Cart)= 0.00053738 RMS(Int)= 0.00010857 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66322 -0.00015 0.00048 -0.00042 0.00004 2.66326 R2 2.65429 -0.00002 0.00028 -0.00010 0.00017 2.65445 R3 2.80242 -0.00016 0.00082 -0.00059 0.00023 2.80264 R4 2.64584 0.00004 -0.00015 0.00042 0.00025 2.64609 R5 2.83906 0.00003 -0.00031 -0.00014 -0.00041 2.83864 R6 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R7 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63800 R8 2.63902 0.00005 -0.00031 0.00028 -0.00001 2.63901 R9 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R10 2.64434 0.00003 -0.00027 0.00005 -0.00018 2.64416 R11 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R12 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R13 2.76633 0.00021 -0.00012 0.00067 0.00056 2.76689 R14 3.17725 -0.00008 -0.00078 -0.00089 -0.00168 3.17557 R15 2.70713 0.00005 -0.00036 -0.00003 -0.00033 2.70679 R16 3.48216 -0.00012 -0.00015 -0.00083 -0.00104 3.48112 R17 2.08913 -0.00003 -0.00019 -0.00017 -0.00035 2.08877 R18 2.10123 0.00012 -0.00030 0.00116 0.00086 2.10209 R19 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R20 2.09143 0.00008 -0.00005 0.00067 0.00062 2.09205 A1 2.08370 0.00005 -0.00091 -0.00010 -0.00099 2.08271 A2 2.09410 -0.00009 0.00198 0.00257 0.00428 2.09838 A3 2.10510 0.00003 -0.00128 -0.00241 -0.00351 2.10160 A4 2.09519 0.00000 0.00014 -0.00019 -0.00002 2.09516 A5 2.07436 0.00005 0.00215 0.00186 0.00379 2.07815 A6 2.11287 -0.00005 -0.00217 -0.00173 -0.00371 2.10916 A7 2.09447 0.00001 -0.00023 -0.00020 -0.00041 2.09406 A8 2.09796 -0.00001 0.00057 0.00049 0.00101 2.09897 A9 2.09070 0.00000 -0.00040 -0.00019 -0.00058 2.09012 A10 2.09725 -0.00001 0.00043 0.00030 0.00068 2.09792 A11 2.09410 0.00001 -0.00028 -0.00008 -0.00033 2.09377 A12 2.09183 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A13 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A14 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A15 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A16 2.09867 -0.00001 -0.00002 -0.00020 -0.00022 2.09846 A17 2.09187 0.00000 0.00003 -0.00001 0.00001 2.09188 A18 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A19 2.09141 -0.00015 -0.00223 -0.00159 -0.00423 2.08718 A20 1.91344 0.00002 -0.00344 0.00002 -0.00330 1.91014 A21 1.80437 -0.00006 -0.00245 0.00008 -0.00226 1.80211 A22 1.77315 0.00003 0.00113 0.00114 0.00164 1.77479 A23 1.96364 0.00017 0.00567 0.00478 0.01006 1.97370 A24 1.96765 -0.00001 0.00036 -0.00224 -0.00179 1.96586 A25 1.92449 -0.00015 -0.00290 -0.00168 -0.00447 1.92002 A26 1.87680 -0.00003 0.00065 -0.00125 -0.00044 1.87636 A27 1.89909 -0.00006 -0.00336 -0.00066 -0.00395 1.89514 A28 1.82586 0.00006 -0.00097 0.00078 -0.00024 1.82561 A29 1.90158 0.00008 0.00256 -0.00050 0.00186 1.90344 A30 1.97880 -0.00001 -0.00067 -0.00084 -0.00140 1.97740 A31 1.96467 -0.00004 -0.00036 0.00043 0.00005 1.96472 A32 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79414 A33 1.91390 0.00000 -0.00186 0.00206 0.00026 1.91416 A34 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90195 D1 -0.01134 -0.00003 -0.00521 -0.00245 -0.00768 -0.01902 D2 3.08835 -0.00002 -0.00191 -0.00402 -0.00596 3.08239 D3 3.10493 -0.00003 -0.01617 0.00025 -0.01593 3.08900 D4 -0.07858 -0.00002 -0.01286 -0.00132 -0.01421 -0.09278 D5 -3.13774 0.00007 -0.00076 0.00873 0.00798 -3.12976 D6 0.01496 0.00001 0.00703 -0.00129 0.00576 0.02072 D7 0.02934 0.00007 0.01023 0.00593 0.01613 0.04547 D8 -3.10114 0.00002 0.01802 -0.00408 0.01391 -3.08723 D9 0.76509 -0.00011 -0.01074 -0.01419 -0.02506 0.74003 D10 2.89123 -0.00003 -0.00538 -0.01393 -0.01940 2.87183 D11 -1.35847 -0.00005 -0.00827 -0.01544 -0.02371 -1.38218 D12 -2.40214 -0.00011 -0.02182 -0.01142 -0.03336 -2.43550 D13 -0.27601 -0.00003 -0.01647 -0.01116 -0.02770 -0.30370 D14 1.75748 -0.00005 -0.01935 -0.01268 -0.03200 1.72547 D15 -0.00255 0.00003 -0.00075 0.00465 0.00390 0.00135 D16 3.13764 0.00000 0.00283 -0.00115 0.00168 3.13931 D17 -3.10129 0.00001 -0.00424 0.00616 0.00196 -3.09933 D18 0.03889 -0.00001 -0.00066 0.00037 -0.00026 0.03863 D19 -0.86594 0.00004 0.01567 0.00621 0.02194 -0.84400 D20 -2.85265 0.00003 0.01357 0.00847 0.02208 -2.83057 D21 1.26099 0.00006 0.01487 0.00877 0.02361 1.28460 D22 2.23330 0.00006 0.01907 0.00466 0.02377 2.25707 D23 0.24660 0.00005 0.01697 0.00693 0.02391 0.27050 D24 -1.92296 0.00008 0.01827 0.00722 0.02544 -1.89751 D25 -0.00471 0.00001 -0.00290 0.00287 -0.00004 -0.00475 D26 3.13526 0.00002 -0.00475 0.00485 0.00009 3.13535 D27 -3.13522 -0.00004 0.00488 -0.00712 -0.00225 -3.13747 D28 0.00475 -0.00003 0.00302 -0.00514 -0.00213 0.00262 D29 0.01291 -0.00001 0.00494 -0.00308 0.00188 0.01479 D30 -3.13531 0.00000 0.00292 -0.00188 0.00104 -3.13427 D31 -3.12728 0.00002 0.00137 0.00271 0.00410 -3.12318 D32 0.00769 0.00002 -0.00065 0.00390 0.00326 0.01095 D33 -0.00930 -0.00001 -0.00313 -0.00069 -0.00382 -0.01313 D34 3.13391 -0.00002 -0.00127 -0.00267 -0.00395 3.12996 D35 3.13891 -0.00002 -0.00111 -0.00188 -0.00298 3.13593 D36 -0.00106 -0.00003 0.00075 -0.00386 -0.00311 -0.00417 D37 1.51956 -0.00020 -0.03100 -0.02090 -0.05197 1.46760 D38 -0.38123 -0.00015 -0.02761 -0.02151 -0.04906 -0.43029 D39 1.07042 0.00002 0.00970 0.00861 0.01815 1.08857 D40 -3.10866 0.00002 0.01050 0.00677 0.01719 -3.09147 D41 -1.08700 0.00002 0.00967 0.00706 0.01669 -1.07031 D42 -2.49301 0.00016 0.03244 0.02290 0.05541 -2.43760 D43 1.61325 0.00007 0.02773 0.02344 0.05121 1.66446 D44 -0.35507 0.00004 0.03017 0.02348 0.05362 -0.30145 D45 -0.50922 0.00017 0.02832 0.02334 0.05168 -0.45754 D46 -2.68614 0.00009 0.02361 0.02389 0.04748 -2.63866 D47 1.62873 0.00006 0.02605 0.02393 0.04989 1.67862 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.157418 0.001800 NO RMS Displacement 0.026539 0.001200 NO Predicted change in Energy=-3.828022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629878 -0.679329 0.218021 2 6 0 0.859799 0.711126 0.215947 3 1 0 1.542490 -2.630935 0.008838 4 6 0 1.709753 -1.555615 0.020257 5 6 0 2.157621 1.206836 0.040951 6 6 0 3.228053 0.327113 -0.133651 7 6 0 3.000892 -1.053439 -0.151534 8 1 0 2.333581 2.282017 0.037436 9 1 0 4.236720 0.715331 -0.262614 10 1 0 3.834350 -1.739214 -0.298597 11 8 0 -3.125654 -0.195398 0.581965 12 8 0 -1.334412 1.245912 -0.566845 13 16 0 -2.048602 -0.266818 -0.407307 14 6 0 -0.731778 -1.210600 0.469447 15 1 0 -0.834445 -2.272261 0.179466 16 1 0 -0.950957 -1.195325 1.559914 17 6 0 -0.309459 1.644425 0.350954 18 1 0 -0.082273 2.681194 0.030330 19 1 0 -0.718430 1.667173 1.379458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409339 0.000000 3 H 2.164575 3.417358 0.000000 4 C 1.404677 2.428751 1.088311 0.000000 5 C 2.433716 1.400248 3.886889 2.798597 0.000000 6 C 2.808400 2.424523 3.407561 2.423548 1.396503 7 C 2.428629 2.798752 2.154332 1.395970 2.420124 8 H 3.421226 2.161388 4.976318 3.888043 1.089490 9 H 3.896845 3.410665 4.304656 3.409219 2.157865 10 H 3.414512 3.888043 2.478367 2.156221 3.406746 11 O 3.804033 4.103607 5.296404 5.054391 5.492901 12 O 2.860245 2.390255 4.861884 4.178538 3.544748 13 S 2.781268 3.131073 4.319510 3.996128 4.479387 14 C 1.483095 2.508069 2.720627 2.506369 3.791600 15 H 2.164060 3.431092 2.409893 2.647994 4.590834 16 H 2.136812 2.952903 3.268653 3.095114 4.211992 17 C 2.509953 1.502145 4.671774 3.798268 2.524693 18 H 3.440277 2.191603 5.555091 4.600219 2.681599 19 H 2.944986 2.181419 5.046196 4.257918 3.205493 6 7 8 9 10 6 C 0.000000 7 C 1.399230 0.000000 8 H 2.156618 3.406800 0.000000 9 H 1.088465 2.160592 2.483239 0.000000 10 H 2.159747 1.089296 4.305290 2.487567 0.000000 11 O 6.415194 6.229673 6.019746 7.466412 7.183343 12 O 4.674177 4.924872 3.859124 5.604604 5.974866 13 S 5.317022 5.116794 5.088996 6.363241 6.065384 14 C 4.290518 3.787235 4.667058 5.378764 4.660349 15 H 4.833081 4.037932 5.549595 5.902360 4.723381 16 H 4.759212 4.308862 5.019764 5.821014 5.162271 17 C 3.805804 4.299930 2.736874 4.680538 5.389071 18 H 4.065323 4.846284 2.448620 4.754381 5.915077 19 H 4.433959 4.855824 3.390255 5.306215 5.928503 11 12 13 14 15 11 O 0.000000 12 O 2.570153 0.000000 13 S 1.464173 1.680438 0.000000 14 C 2.602679 2.733407 1.842130 0.000000 15 H 3.118494 3.631044 2.416667 1.105330 0.000000 16 H 2.585642 3.260334 2.436577 1.112381 1.754709 17 C 3.371835 1.432374 2.693033 2.888522 3.955432 18 H 4.223891 1.996123 3.570540 3.969980 5.012456 19 H 3.146410 2.084464 2.949950 3.018257 4.119779 16 17 18 19 16 H 0.000000 17 C 3.152346 0.000000 18 H 4.256952 1.108740 0.000000 19 H 2.877590 1.107066 1.803630 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604524 -0.664339 0.173351 2 6 0 0.782481 0.732613 0.228967 3 1 0 1.592191 -2.571419 -0.096732 4 6 0 1.719083 -1.491975 -0.040880 5 6 0 2.063355 1.282076 0.094262 6 6 0 3.168266 0.449749 -0.097114 7 6 0 2.992992 -0.936426 -0.172239 8 1 0 2.199161 2.362289 0.135328 9 1 0 4.163548 0.879463 -0.194653 10 1 0 3.853488 -1.584859 -0.332383 11 8 0 -3.171360 -0.333126 0.495314 12 8 0 -1.418431 1.217021 -0.567688 13 16 0 -2.078018 -0.325984 -0.478521 14 6 0 -0.739927 -1.254663 0.382010 15 1 0 -0.798703 -2.307125 0.049412 16 1 0 -0.975473 -1.290404 1.468579 17 6 0 -0.422595 1.616375 0.381270 18 1 0 -0.229526 2.672602 0.104841 19 1 0 -0.847152 1.583579 1.403166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255145 0.6888826 0.5675362 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 341.0977934518 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000462 -0.000516 -0.000740 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789510277698E-01 A.U. after 15 cycles NFock= 14 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 0.000028142 0.000445397 0.000292741 2 6 -0.000139375 -0.000371194 -0.000139107 3 1 0.000016163 -0.000027136 0.000038733 4 6 0.000086764 -0.000114656 0.000035233 5 6 0.000099049 0.000023392 -0.000147340 6 6 -0.000033503 0.000050440 -0.000077509 7 6 -0.000012961 -0.000057081 -0.000023148 8 1 0.000021620 -0.000003129 0.000042238 9 1 -0.000004439 -0.000000031 0.000030087 10 1 -0.000007753 0.000001955 0.000011788 11 8 -0.000400979 -0.000060540 0.000281779 12 8 0.000130922 -0.000286082 -0.000328706 13 16 0.000372800 0.000103449 -0.000036534 14 6 -0.000117229 0.000089005 -0.000285715 15 1 -0.000000353 -0.000041561 -0.000262691 16 1 0.000018656 -0.000016624 0.000245012 17 6 -0.000091563 0.000204981 0.000317376 18 1 -0.000006838 0.000069102 -0.000019994 19 1 0.000040877 -0.000009688 0.000025756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445397 RMS 0.000163851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482394 RMS 0.000086958 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.54D-05 DEPred=-3.83D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3024D-01 Trust test= 1.19D+00 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00167 0.01365 0.01520 0.01666 0.02067 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02467 0.04140 0.06422 0.06693 0.07137 Eigenvalues --- 0.07731 0.10151 0.11173 0.11522 0.11866 Eigenvalues --- 0.14894 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19476 0.22000 0.22281 0.22853 0.23115 Eigenvalues --- 0.23765 0.24752 0.31314 0.32579 0.32750 Eigenvalues --- 0.32955 0.33104 0.33555 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36578 0.38991 0.40427 Eigenvalues --- 0.41665 0.44437 0.45407 0.45869 0.46144 Eigenvalues --- 0.90834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.93491423D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35729 -0.59005 0.23276 Iteration 1 RMS(Cart)= 0.01020921 RMS(Int)= 0.00007410 Iteration 2 RMS(Cart)= 0.00008219 RMS(Int)= 0.00003247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66326 -0.00024 -0.00005 -0.00032 -0.00038 2.66289 R2 2.65445 0.00014 0.00002 0.00054 0.00056 2.65501 R3 2.80264 0.00000 -0.00003 0.00063 0.00059 2.80324 R4 2.64609 0.00012 0.00011 0.00025 0.00036 2.64644 R5 2.83864 0.00011 -0.00010 0.00026 0.00017 2.83881 R6 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R7 2.63800 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R8 2.63901 -0.00002 0.00004 -0.00022 -0.00017 2.63883 R9 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R10 2.64416 0.00003 -0.00003 -0.00003 -0.00004 2.64412 R11 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R12 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R13 2.76689 0.00048 0.00021 0.00055 0.00076 2.76765 R14 3.17557 -0.00005 -0.00049 -0.00042 -0.00091 3.17465 R15 2.70679 0.00016 -0.00007 0.00022 0.00017 2.70697 R16 3.48112 -0.00016 -0.00035 -0.00057 -0.00094 3.48018 R17 2.08877 0.00011 -0.00010 0.00043 0.00033 2.08910 R18 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R19 2.09521 0.00007 0.00003 0.00026 0.00029 2.09550 R20 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 A1 2.08271 0.00006 -0.00023 -0.00010 -0.00031 2.08240 A2 2.09838 0.00008 0.00126 0.00135 0.00254 2.10092 A3 2.10160 -0.00014 -0.00107 -0.00120 -0.00221 2.09938 A4 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A5 2.07815 0.00003 0.00106 0.00054 0.00154 2.07969 A6 2.10916 0.00000 -0.00102 -0.00045 -0.00142 2.10774 A7 2.09406 0.00002 -0.00011 0.00007 -0.00004 2.09402 A8 2.09897 -0.00002 0.00028 0.00011 0.00037 2.09934 A9 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A10 2.09792 0.00001 0.00018 0.00017 0.00033 2.09826 A11 2.09377 0.00001 -0.00008 0.00003 -0.00005 2.09372 A12 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A13 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A14 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A15 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A16 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A17 2.09188 0.00001 0.00000 0.00004 0.00004 2.09192 A18 2.09285 0.00002 0.00007 0.00006 0.00013 2.09298 A19 2.08718 0.00007 -0.00120 -0.00037 -0.00169 2.08549 A20 1.91014 0.00013 -0.00070 0.00117 0.00050 1.91064 A21 1.80211 0.00007 -0.00047 0.00046 0.00003 1.80213 A22 1.77479 -0.00003 0.00043 0.00045 0.00069 1.77547 A23 1.97370 0.00001 0.00280 0.00144 0.00412 1.97782 A24 1.96586 -0.00003 -0.00069 -0.00104 -0.00169 1.96417 A25 1.92002 -0.00003 -0.00119 -0.00020 -0.00136 1.91866 A26 1.87636 -0.00007 -0.00025 -0.00150 -0.00169 1.87467 A27 1.89514 0.00006 -0.00094 0.00033 -0.00059 1.89455 A28 1.82561 0.00008 0.00005 0.00095 0.00098 1.82659 A29 1.90344 -0.00019 0.00031 -0.00119 -0.00093 1.90251 A30 1.97740 0.00004 -0.00041 0.00029 -0.00009 1.97732 A31 1.96472 0.00003 0.00007 0.00011 0.00018 1.96490 A32 1.79414 0.00004 -0.00025 0.00025 0.00002 1.79416 A33 1.91416 0.00010 0.00035 0.00037 0.00073 1.91490 A34 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 D1 -0.01902 0.00004 -0.00202 0.00130 -0.00072 -0.01974 D2 3.08239 0.00003 -0.00186 0.00138 -0.00050 3.08189 D3 3.08900 0.00011 -0.00344 0.00304 -0.00039 3.08861 D4 -0.09278 0.00010 -0.00328 0.00312 -0.00017 -0.09295 D5 -3.12976 -0.00001 0.00296 -0.00277 0.00019 -3.12957 D6 0.02072 -0.00003 0.00108 0.00037 0.00146 0.02218 D7 0.04547 -0.00009 0.00434 -0.00457 -0.00023 0.04524 D8 -3.08723 -0.00010 0.00246 -0.00142 0.00104 -3.08620 D9 0.74003 -0.00004 -0.00746 -0.00732 -0.01482 0.72521 D10 2.87183 -0.00015 -0.00618 -0.00901 -0.01522 2.85661 D11 -1.38218 -0.00009 -0.00732 -0.00860 -0.01591 -1.39809 D12 -2.43550 0.00004 -0.00888 -0.00554 -0.01445 -2.44995 D13 -0.30370 -0.00008 -0.00760 -0.00723 -0.01485 -0.31856 D14 1.72547 -0.00002 -0.00874 -0.00681 -0.01554 1.70993 D15 0.00135 -0.00002 0.00150 -0.00202 -0.00052 0.00083 D16 3.13931 0.00001 0.00020 0.00163 0.00183 3.14115 D17 -3.09933 -0.00001 0.00129 -0.00212 -0.00082 -3.10015 D18 0.03863 0.00002 0.00000 0.00153 0.00154 0.04017 D19 -0.84400 -0.00001 0.00566 -0.00027 0.00540 -0.83860 D20 -2.83057 0.00004 0.00600 0.00000 0.00600 -2.82457 D21 1.28460 0.00000 0.00637 -0.00056 0.00580 1.29040 D22 2.25707 -0.00002 0.00584 -0.00019 0.00566 2.26273 D23 0.27050 0.00003 0.00618 0.00008 0.00626 0.27676 D24 -1.89751 -0.00001 0.00655 -0.00048 0.00605 -1.89146 D25 -0.00475 0.00000 0.00039 -0.00134 -0.00095 -0.00570 D26 3.13535 0.00000 0.00069 -0.00218 -0.00149 3.13386 D27 -3.13747 -0.00002 -0.00148 0.00180 0.00032 -3.13716 D28 0.00262 -0.00001 -0.00118 0.00096 -0.00022 0.00240 D29 0.01479 -0.00001 -0.00002 0.00106 0.00105 0.01584 D30 -3.13427 0.00003 -0.00004 0.00252 0.00249 -3.13178 D31 -3.12318 -0.00004 0.00127 -0.00258 -0.00131 -3.12448 D32 0.01095 -0.00001 0.00126 -0.00112 0.00013 0.01109 D33 -0.01313 0.00002 -0.00093 0.00062 -0.00031 -0.01344 D34 3.12996 0.00002 -0.00123 0.00147 0.00023 3.13019 D35 3.13593 -0.00001 -0.00091 -0.00084 -0.00175 3.13418 D36 -0.00417 -0.00002 -0.00122 0.00001 -0.00121 -0.00538 D37 1.46760 0.00000 -0.01425 -0.00624 -0.02051 1.44709 D38 -0.43029 -0.00011 -0.01368 -0.00735 -0.02101 -0.45130 D39 1.08857 0.00005 0.00514 0.00353 0.00862 1.09719 D40 -3.09147 0.00002 0.00468 0.00344 0.00810 -3.08337 D41 -1.07031 0.00007 0.00462 0.00393 0.00854 -1.06177 D42 -2.43760 -0.00008 0.01528 0.00703 0.02233 -2.41528 D43 1.66446 0.00000 0.01444 0.00849 0.02294 1.68739 D44 -0.30145 -0.00008 0.01496 0.00797 0.02292 -0.27853 D45 -0.45754 0.00007 0.01452 0.00859 0.02312 -0.43442 D46 -2.63866 0.00016 0.01368 0.01005 0.02373 -2.61494 D47 1.67862 0.00007 0.01420 0.00954 0.02371 1.70233 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058391 0.001800 NO RMS Displacement 0.010205 0.001200 NO Predicted change in Energy=-6.931700D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628705 -0.679372 0.214963 2 6 0 0.858201 0.710952 0.212721 3 1 0 1.543095 -2.630738 0.008445 4 6 0 1.709765 -1.555282 0.019933 5 6 0 2.156616 1.206849 0.041177 6 6 0 3.228015 0.327613 -0.129156 7 6 0 3.001354 -1.052993 -0.147516 8 1 0 2.332585 2.282035 0.039228 9 1 0 4.237149 0.716171 -0.253071 10 1 0 3.835493 -1.738656 -0.291029 11 8 0 -3.116931 -0.182530 0.612864 12 8 0 -1.335506 1.242593 -0.571667 13 16 0 -2.056739 -0.264256 -0.394260 14 6 0 -0.732411 -1.214519 0.462921 15 1 0 -0.833937 -2.272247 0.157886 16 1 0 -0.946928 -1.214559 1.554969 17 6 0 -0.310318 1.645863 0.343932 18 1 0 -0.082611 2.680840 0.017412 19 1 0 -0.718471 1.674428 1.372682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409139 0.000000 3 H 2.164852 3.417265 0.000000 4 C 1.404971 2.428609 1.088355 0.000000 5 C 2.433628 1.400437 3.886458 2.798123 0.000000 6 C 2.808709 2.424840 3.407306 2.423346 1.396411 7 C 2.429083 2.798996 2.154094 1.395900 2.419933 8 H 3.421114 2.161530 4.975900 3.887580 1.089493 9 H 3.897109 3.410906 4.304430 3.409061 2.157768 10 H 3.414908 3.888266 2.478021 2.156165 3.406610 11 O 3.799338 4.093910 5.298574 5.053020 5.483384 12 O 2.858472 2.389614 4.860614 4.177531 3.545669 13 S 2.784795 3.133102 4.326801 4.003105 4.483984 14 C 1.483409 2.509997 2.718483 2.505310 3.793069 15 H 2.163291 3.430133 2.408553 2.646410 4.589241 16 H 2.136507 2.961032 3.255382 3.087141 4.217437 17 C 2.510999 1.502236 4.673008 3.799084 2.523917 18 H 3.440353 2.191742 5.554806 4.599712 2.680924 19 H 2.948825 2.181671 5.050769 4.261136 3.202758 6 7 8 9 10 6 C 0.000000 7 C 1.399209 0.000000 8 H 2.156366 3.406544 0.000000 9 H 1.088432 2.160619 2.482888 0.000000 10 H 2.159792 1.089274 4.305085 2.487759 0.000000 11 O 6.408524 6.226500 6.008358 7.459223 7.181557 12 O 4.675332 4.925238 3.861155 5.606523 5.975436 13 S 5.324398 5.125162 5.092904 6.371357 6.074776 14 C 4.291119 3.786783 4.669005 5.379288 4.659282 15 H 4.831265 4.036001 5.548191 5.900461 4.721210 16 H 4.758647 4.302730 5.027807 5.819912 5.153052 17 C 3.805443 4.300293 2.735415 4.679764 5.389424 18 H 4.064407 4.845571 2.447998 4.753253 5.914273 19 H 4.432175 4.856637 3.384705 5.302782 5.929221 11 12 13 14 15 11 O 0.000000 12 O 2.570519 0.000000 13 S 1.464577 1.679954 0.000000 14 C 2.602580 2.733404 1.841630 0.000000 15 H 3.128256 3.624627 2.414982 1.105505 0.000000 16 H 2.581001 3.272793 2.436032 1.112918 1.755936 17 C 3.360420 1.432465 2.691369 2.893805 3.957319 18 H 4.214326 1.996325 3.569348 3.974235 5.011716 19 H 3.127015 2.085115 2.944747 3.028840 4.131017 16 17 18 19 16 H 0.000000 17 C 3.170788 0.000000 18 H 4.276127 1.108893 0.000000 19 H 2.903733 1.107127 1.803868 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604926 -0.664892 0.166612 2 6 0 0.780774 0.732004 0.225219 3 1 0 1.597044 -2.570128 -0.102383 4 6 0 1.722004 -1.490546 -0.044039 5 6 0 2.061852 1.283233 0.097901 6 6 0 3.168991 0.452870 -0.088389 7 6 0 2.995947 -0.933363 -0.167131 8 1 0 2.196338 2.363453 0.142982 9 1 0 4.164371 0.884038 -0.177813 10 1 0 3.858139 -1.580522 -0.323103 11 8 0 -3.163209 -0.326681 0.515532 12 8 0 -1.418267 1.212486 -0.577037 13 16 0 -2.083880 -0.326565 -0.474435 14 6 0 -0.738572 -1.260839 0.367516 15 1 0 -0.794194 -2.308108 0.017837 16 1 0 -0.971253 -1.314190 1.454530 17 6 0 -0.424884 1.615909 0.372910 18 1 0 -0.231704 2.671374 0.093057 19 1 0 -0.851066 1.586430 1.394297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259731 0.6886176 0.5673984 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 341.0993747117 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000169 -0.000284 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789614294216E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 -0.000038326 0.000328809 0.000112862 2 6 -0.000105854 -0.000268616 -0.000122826 3 1 -0.000003707 -0.000001543 0.000018565 4 6 0.000078368 -0.000069367 0.000140369 5 6 0.000119291 0.000002003 0.000023482 6 6 -0.000032909 0.000100185 -0.000018521 7 6 -0.000069466 -0.000106369 -0.000024344 8 1 -0.000008130 0.000003323 -0.000028837 9 1 0.000002912 0.000001204 -0.000039625 10 1 -0.000003095 0.000003012 -0.000012943 11 8 -0.000210790 -0.000050756 0.000157867 12 8 0.000017258 -0.000217612 -0.000178486 13 16 0.000225960 0.000125704 -0.000086189 14 6 -0.000040387 0.000076816 -0.000025365 15 1 0.000000236 -0.000035626 -0.000181622 16 1 0.000052973 -0.000017735 0.000046388 17 6 -0.000004917 0.000153789 0.000224991 18 1 -0.000008514 -0.000006867 0.000019685 19 1 0.000029097 -0.000020353 -0.000025451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328809 RMS 0.000106589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258315 RMS 0.000057791 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 1 2 3 4 DE= -1.04D-05 DEPred=-6.93D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 8.4853D-01 2.3133D-01 Trust test= 1.50D+00 RLast= 7.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02601 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07506 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14837 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22802 0.23074 Eigenvalues --- 0.23846 0.24687 0.31296 0.32563 0.32768 Eigenvalues --- 0.33025 0.33095 0.33462 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36576 0.38763 0.40386 Eigenvalues --- 0.41697 0.44166 0.45324 0.45857 0.46186 Eigenvalues --- 0.89766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.02816715D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77519 -0.66456 -0.57914 0.46852 Iteration 1 RMS(Cart)= 0.00768234 RMS(Int)= 0.00003994 Iteration 2 RMS(Cart)= 0.00004897 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66289 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R2 2.65501 0.00005 0.00037 0.00011 0.00048 2.65549 R3 2.80324 -0.00007 0.00025 0.00004 0.00028 2.80352 R4 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R5 2.83881 0.00003 0.00017 -0.00010 0.00008 2.83889 R6 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R7 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R8 2.63883 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R9 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R10 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R11 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R12 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R13 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 R14 3.17465 -0.00009 -0.00068 -0.00038 -0.00106 3.17360 R15 2.70697 0.00012 0.00020 0.00016 0.00037 2.70733 R16 3.48018 -0.00007 -0.00081 0.00005 -0.00076 3.47942 R17 2.08910 0.00008 0.00027 0.00027 0.00054 2.08965 R18 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R19 2.09550 -0.00001 0.00023 -0.00019 0.00004 2.09555 R20 2.09217 -0.00003 0.00017 -0.00035 -0.00017 2.09199 A1 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A2 2.10092 0.00009 0.00188 0.00056 0.00246 2.10338 A3 2.09938 -0.00014 -0.00174 -0.00058 -0.00231 2.09707 A4 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A5 2.07969 -0.00001 0.00101 -0.00008 0.00096 2.08065 A6 2.10774 0.00001 -0.00091 -0.00001 -0.00093 2.10681 A7 2.09402 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A8 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A9 2.08978 0.00001 -0.00022 0.00008 -0.00013 2.08964 A10 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A11 2.09372 0.00000 0.00000 -0.00012 -0.00012 2.09361 A12 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A13 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A14 2.09493 0.00001 0.00001 0.00005 0.00006 2.09500 A15 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A16 2.09828 -0.00002 -0.00015 0.00000 -0.00015 2.09813 A17 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A18 2.09298 0.00001 0.00013 -0.00006 0.00007 2.09306 A19 2.08549 0.00005 -0.00115 -0.00023 -0.00135 2.08414 A20 1.91064 0.00009 0.00099 0.00006 0.00105 1.91169 A21 1.80213 0.00001 0.00046 -0.00056 -0.00011 1.80202 A22 1.77547 -0.00004 0.00039 0.00012 0.00053 1.77600 A23 1.97782 -0.00001 0.00271 0.00049 0.00321 1.98102 A24 1.96417 -0.00003 -0.00161 -0.00035 -0.00194 1.96223 A25 1.91866 -0.00002 -0.00074 -0.00021 -0.00095 1.91771 A26 1.87467 -0.00005 -0.00154 -0.00059 -0.00212 1.87255 A27 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A28 1.82659 0.00005 0.00100 0.00037 0.00137 1.82796 A29 1.90251 -0.00011 -0.00123 -0.00014 -0.00134 1.90117 A30 1.97732 0.00002 -0.00003 0.00025 0.00021 1.97752 A31 1.96490 0.00001 0.00024 -0.00018 0.00006 1.96496 A32 1.79416 0.00002 -0.00023 0.00058 0.00034 1.79449 A33 1.91490 0.00006 0.00112 -0.00053 0.00058 1.91548 A34 1.90205 -0.00001 0.00014 0.00006 0.00019 1.90225 D1 -0.01974 0.00005 0.00005 0.00229 0.00235 -0.01739 D2 3.08189 0.00004 -0.00051 0.00308 0.00257 3.08446 D3 3.08861 0.00008 0.00247 0.00108 0.00357 3.09217 D4 -0.09295 0.00008 0.00190 0.00188 0.00379 -0.08916 D5 -3.12957 -0.00001 0.00124 -0.00256 -0.00132 -3.13089 D6 0.02218 -0.00006 -0.00020 -0.00270 -0.00291 0.01927 D7 0.04524 -0.00005 -0.00126 -0.00137 -0.00263 0.04261 D8 -3.08620 -0.00011 -0.00271 -0.00152 -0.00421 -3.09041 D9 0.72521 -0.00001 -0.01125 -0.00275 -0.01399 0.71122 D10 2.85661 -0.00010 -0.01244 -0.00343 -0.01587 2.84074 D11 -1.39809 -0.00007 -0.01264 -0.00332 -0.01596 -1.41405 D12 -2.44995 0.00003 -0.00877 -0.00396 -0.01272 -2.46267 D13 -0.31856 -0.00006 -0.00996 -0.00463 -0.01459 -0.33315 D14 1.70993 -0.00002 -0.01016 -0.00453 -0.01469 1.69524 D15 0.00083 0.00001 0.00023 -0.00029 -0.00005 0.00078 D16 3.14115 -0.00003 0.00081 -0.00203 -0.00122 3.13993 D17 -3.10015 0.00001 0.00077 -0.00109 -0.00032 -3.10047 D18 0.04017 -0.00003 0.00135 -0.00284 -0.00149 0.03868 D19 -0.83860 -0.00002 0.00222 -0.00081 0.00141 -0.83718 D20 -2.82457 0.00000 0.00329 -0.00157 0.00172 -2.82285 D21 1.29040 -0.00002 0.00294 -0.00170 0.00124 1.29164 D22 2.26273 -0.00003 0.00167 -0.00001 0.00166 2.26439 D23 0.27676 0.00000 0.00274 -0.00077 0.00197 0.27873 D24 -1.89146 -0.00002 0.00238 -0.00090 0.00149 -1.88997 D25 -0.00570 0.00003 0.00007 0.00110 0.00118 -0.00452 D26 3.13386 0.00005 0.00019 0.00158 0.00177 3.13563 D27 -3.13716 -0.00002 -0.00137 0.00096 -0.00041 -3.13756 D28 0.00240 -0.00001 -0.00125 0.00143 0.00018 0.00258 D29 0.01584 -0.00004 -0.00036 -0.00134 -0.00170 0.01413 D30 -3.13178 -0.00004 0.00122 -0.00271 -0.00148 -3.13327 D31 -3.12448 0.00000 -0.00094 0.00041 -0.00054 -3.12502 D32 0.01109 0.00000 0.00065 -0.00096 -0.00032 0.01077 D33 -0.01344 0.00002 0.00021 0.00093 0.00115 -0.01229 D34 3.13019 0.00001 0.00010 0.00046 0.00056 3.13075 D35 3.13418 0.00002 -0.00137 0.00231 0.00093 3.13511 D36 -0.00538 0.00001 -0.00149 0.00183 0.00034 -0.00504 D37 1.44709 0.00000 -0.01296 -0.00224 -0.01520 1.43189 D38 -0.45130 -0.00003 -0.01398 -0.00169 -0.01567 -0.46697 D39 1.09719 0.00002 0.00597 0.00099 0.00697 1.10417 D40 -3.08337 0.00001 0.00524 0.00152 0.00676 -3.07661 D41 -1.06177 0.00004 0.00575 0.00165 0.00741 -1.05437 D42 -2.41528 -0.00006 0.01434 0.00257 0.01691 -2.39837 D43 1.68739 0.00001 0.01567 0.00312 0.01880 1.70619 D44 -0.27853 -0.00006 0.01525 0.00285 0.01810 -0.26043 D45 -0.43442 0.00002 0.01570 0.00249 0.01819 -0.41623 D46 -2.61494 0.00010 0.01703 0.00304 0.02008 -2.59486 D47 1.70233 0.00003 0.01660 0.00277 0.01937 1.72171 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039661 0.001800 NO RMS Displacement 0.007679 0.001200 NO Predicted change in Energy=-3.993682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627939 -0.678879 0.214578 2 6 0 0.857205 0.711064 0.211359 3 1 0 1.543716 -2.630480 0.014695 4 6 0 1.710035 -1.554932 0.024161 5 6 0 2.155946 1.207022 0.040632 6 6 0 3.227669 0.328053 -0.127827 7 6 0 3.001535 -1.052801 -0.143121 8 1 0 2.331525 2.282267 0.036800 9 1 0 4.236643 0.716782 -0.252465 10 1 0 3.835947 -1.738514 -0.284651 11 8 0 -3.110488 -0.173562 0.633256 12 8 0 -1.335288 1.241196 -0.574534 13 16 0 -2.061806 -0.261126 -0.385941 14 6 0 -0.733071 -1.217300 0.456865 15 1 0 -0.833019 -2.271060 0.136899 16 1 0 -0.945363 -1.231838 1.549518 17 6 0 -0.310662 1.647096 0.340834 18 1 0 -0.082560 2.681260 0.011946 19 1 0 -0.718778 1.677945 1.369433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408728 0.000000 3 H 2.165029 3.417001 0.000000 4 C 1.405226 2.428394 1.088373 0.000000 5 C 2.433451 1.400660 3.886119 2.797766 0.000000 6 C 2.808869 2.425044 3.407188 2.423209 1.396264 7 C 2.429347 2.799112 2.153884 1.395741 2.419831 8 H 3.420847 2.161658 4.975562 3.887223 1.089493 9 H 3.897274 3.411123 4.304346 3.408952 2.157670 10 H 3.415168 3.888362 2.477808 2.156054 3.406522 11 O 3.795586 4.086949 5.299121 5.051398 5.476545 12 O 2.857210 2.388659 4.860631 4.177411 3.545181 13 S 2.787449 3.134095 4.332914 4.008604 4.486296 14 C 1.483560 2.511541 2.715945 2.503996 3.794338 15 H 2.162284 3.428624 2.406863 2.644366 4.586963 16 H 2.136143 2.968971 3.241512 3.079325 4.224085 17 C 2.511389 1.502276 4.673622 3.799537 2.523478 18 H 3.440408 2.191939 5.555121 4.599877 2.680506 19 H 2.949909 2.181679 5.051409 4.261501 3.201800 6 7 8 9 10 6 C 0.000000 7 C 1.399331 0.000000 8 H 2.156184 3.406459 0.000000 9 H 1.088427 2.160757 2.482719 0.000000 10 H 2.159930 1.089255 4.305032 2.487986 0.000000 11 O 6.403366 6.223556 6.000196 7.453694 7.179456 12 O 4.674821 4.925096 3.860449 5.605814 5.975314 13 S 5.328443 5.130608 5.094007 6.375310 6.080825 14 C 4.291555 3.786071 4.670671 5.379766 4.658051 15 H 4.828525 4.033159 5.545912 5.897480 4.718109 16 H 4.760351 4.298266 5.037384 5.822151 5.146050 17 C 3.805168 4.300501 2.734415 4.679260 5.389616 18 H 4.063833 4.845503 2.446961 4.752326 5.914142 19 H 4.431528 4.856494 3.383114 5.301942 5.929057 11 12 13 14 15 11 O 0.000000 12 O 2.571310 0.000000 13 S 1.464979 1.679395 0.000000 14 C 2.602425 2.733249 1.841230 0.000000 15 H 3.135719 3.618612 2.413113 1.105793 0.000000 16 H 2.578227 3.283220 2.436131 1.113181 1.757299 17 C 3.352512 1.432659 2.689985 2.897699 3.958079 18 H 4.207658 1.996765 3.568384 3.977422 5.010417 19 H 3.112927 2.085628 2.940248 3.035693 4.138458 16 17 18 19 16 H 0.000000 17 C 3.186224 0.000000 18 H 4.291957 1.108916 0.000000 19 H 2.924142 1.107035 1.803936 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605165 -0.665161 0.163049 2 6 0 0.779426 0.731440 0.223489 3 1 0 1.600708 -2.569434 -0.101502 4 6 0 1.724258 -1.489679 -0.043008 5 6 0 2.060463 1.284142 0.099744 6 6 0 3.168910 0.455362 -0.084708 7 6 0 2.997756 -0.931243 -0.163194 8 1 0 2.193517 2.364527 0.145125 9 1 0 4.163851 0.887822 -0.172710 10 1 0 3.861002 -1.577430 -0.317223 11 8 0 -3.157260 -0.323290 0.528785 12 8 0 -1.417686 1.209957 -0.582373 13 16 0 -2.087653 -0.326073 -0.472264 14 6 0 -0.737704 -1.265758 0.355237 15 1 0 -0.790182 -2.307759 -0.011175 16 1 0 -0.969010 -1.335759 1.441869 17 6 0 -0.426621 1.615159 0.369526 18 1 0 -0.233586 2.670629 0.089501 19 1 0 -0.854198 1.585672 1.390230 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257649 0.6885826 0.5673909 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 341.1081306619 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000231 -0.000105 -0.000217 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789668902444E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 -0.000050060 0.000111397 0.000030295 2 6 -0.000021979 -0.000049147 -0.000025904 3 1 -0.000005764 0.000003549 0.000034761 4 6 0.000098108 -0.000043714 -0.000001492 5 6 0.000094393 -0.000008565 -0.000045855 6 6 -0.000024413 0.000080980 0.000030114 7 6 -0.000059787 -0.000076552 -0.000011635 8 1 -0.000014249 0.000005667 0.000003984 9 1 0.000005978 -0.000009079 -0.000027741 10 1 0.000011105 0.000008247 0.000009716 11 8 -0.000002246 -0.000014030 -0.000007026 12 8 -0.000072831 -0.000060858 -0.000030422 13 16 0.000016391 0.000093451 -0.000024053 14 6 -0.000009207 -0.000023308 0.000117462 15 1 -0.000009697 -0.000017674 -0.000043815 16 1 0.000018953 -0.000011398 -0.000079063 17 6 0.000045964 0.000066164 0.000046007 18 1 -0.000016148 -0.000045918 0.000029683 19 1 -0.000004510 -0.000009214 -0.000005017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117462 RMS 0.000045418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081070 RMS 0.000022614 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.46D-06 DEPred=-3.99D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 8.4853D-01 1.9315D-01 Trust test= 1.37D+00 RLast= 6.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02515 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11493 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19196 0.21999 0.22215 0.22742 0.23125 Eigenvalues --- 0.23785 0.24541 0.31278 0.32626 0.32897 Eigenvalues --- 0.32980 0.33110 0.33568 0.34878 0.34893 Eigenvalues --- 0.34986 0.35013 0.36620 0.38418 0.40338 Eigenvalues --- 0.41689 0.43961 0.45299 0.45833 0.46167 Eigenvalues --- 0.89669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.77836374D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52418 -0.66862 -0.03272 0.39597 -0.21880 Iteration 1 RMS(Cart)= 0.00227599 RMS(Int)= 0.00001520 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00001508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66190 R2 2.65549 0.00007 0.00018 0.00013 0.00031 2.65580 R3 2.80352 0.00002 0.00013 0.00004 0.00017 2.80369 R4 2.64686 0.00006 0.00011 0.00014 0.00024 2.64711 R5 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R6 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R7 2.63757 -0.00004 -0.00013 -0.00004 -0.00018 2.63739 R8 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R9 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R10 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R11 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R12 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R13 2.76841 0.00000 0.00017 -0.00009 0.00008 2.76849 R14 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R15 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R16 3.47942 0.00003 -0.00010 0.00032 0.00023 3.47965 R17 2.08965 0.00003 0.00028 -0.00004 0.00023 2.08988 R18 2.10361 -0.00008 -0.00008 -0.00026 -0.00034 2.10326 R19 2.09555 -0.00005 -0.00003 -0.00022 -0.00025 2.09530 R20 2.09199 0.00000 -0.00022 0.00016 -0.00007 2.09192 A1 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A2 2.10338 0.00003 0.00042 0.00007 0.00052 2.10390 A3 2.09707 -0.00003 -0.00044 -0.00002 -0.00048 2.09659 A4 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A5 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A6 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A7 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A8 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A9 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A10 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A11 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A12 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A13 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A14 2.09500 0.00001 0.00000 0.00011 0.00012 2.09511 A15 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A16 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A17 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A18 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A19 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 A20 1.91169 0.00001 0.00061 -0.00019 0.00041 1.91210 A21 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A22 1.77600 0.00001 0.00004 0.00022 0.00035 1.77635 A23 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A24 1.96223 0.00000 -0.00041 0.00001 -0.00042 1.96180 A25 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A26 1.87255 0.00000 -0.00071 0.00006 -0.00068 1.87188 A27 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A28 1.82796 0.00001 0.00049 -0.00012 0.00038 1.82833 A29 1.90117 0.00000 -0.00056 0.00024 -0.00030 1.90086 A30 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A31 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A32 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A33 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A34 1.90225 0.00000 0.00010 -0.00008 0.00002 1.90227 D1 -0.01739 0.00002 0.00201 0.00039 0.00240 -0.01499 D2 3.08446 0.00003 0.00223 0.00073 0.00297 3.08742 D3 3.09217 0.00003 0.00263 0.00065 0.00327 3.09545 D4 -0.08916 0.00003 0.00284 0.00099 0.00384 -0.08533 D5 -3.13089 -0.00002 -0.00223 0.00004 -0.00220 -3.13309 D6 0.01927 -0.00002 -0.00184 -0.00023 -0.00207 0.01721 D7 0.04261 -0.00003 -0.00286 -0.00022 -0.00309 0.03953 D8 -3.09041 -0.00003 -0.00246 -0.00049 -0.00295 -3.09336 D9 0.71122 -0.00001 -0.00216 -0.00104 -0.00318 0.70804 D10 2.84074 -0.00003 -0.00339 -0.00085 -0.00422 2.83652 D11 -1.41405 -0.00002 -0.00295 -0.00094 -0.00389 -1.41795 D12 -2.46267 -0.00001 -0.00153 -0.00078 -0.00230 -2.46496 D13 -0.33315 -0.00003 -0.00275 -0.00059 -0.00333 -0.33648 D14 1.69524 -0.00001 -0.00232 -0.00068 -0.00301 1.69223 D15 0.00078 -0.00001 -0.00074 -0.00025 -0.00099 -0.00021 D16 3.13993 -0.00001 -0.00083 0.00015 -0.00068 3.13925 D17 -3.10047 -0.00001 -0.00095 -0.00060 -0.00156 -3.10203 D18 0.03868 -0.00001 -0.00104 -0.00020 -0.00125 0.03743 D19 -0.83718 -0.00002 -0.00188 -0.00051 -0.00240 -0.83958 D20 -2.82285 -0.00001 -0.00210 -0.00040 -0.00250 -2.82535 D21 1.29164 -0.00002 -0.00242 -0.00026 -0.00268 1.28897 D22 2.26439 -0.00001 -0.00166 -0.00016 -0.00183 2.26256 D23 0.27873 -0.00001 -0.00189 -0.00005 -0.00194 0.27679 D24 -1.88997 -0.00001 -0.00221 0.00009 -0.00211 -1.89208 D25 -0.00452 0.00000 0.00038 -0.00007 0.00031 -0.00420 D26 3.13563 0.00000 0.00050 -0.00020 0.00031 3.13594 D27 -3.13756 0.00001 0.00078 -0.00033 0.00045 -3.13712 D28 0.00258 0.00000 0.00090 -0.00046 0.00044 0.00302 D29 0.01413 -0.00001 -0.00073 -0.00005 -0.00078 0.01335 D30 -3.13327 -0.00001 -0.00094 0.00015 -0.00079 -3.13405 D31 -3.12502 -0.00001 -0.00064 -0.00045 -0.00109 -3.12611 D32 0.01077 -0.00001 -0.00085 -0.00025 -0.00110 0.00967 D33 -0.01229 0.00001 0.00091 0.00021 0.00112 -0.01117 D34 3.13075 0.00001 0.00079 0.00034 0.00113 3.13188 D35 3.13511 0.00001 0.00112 0.00001 0.00113 3.13624 D36 -0.00504 0.00001 0.00100 0.00014 0.00114 -0.00390 D37 1.43189 0.00001 0.00014 0.00020 0.00035 1.43224 D38 -0.46697 0.00002 -0.00010 0.00023 0.00012 -0.46685 D39 1.10417 0.00000 0.00046 -0.00021 0.00027 1.10444 D40 -3.07661 0.00000 0.00071 -0.00022 0.00049 -3.07611 D41 -1.05437 0.00000 0.00096 -0.00039 0.00057 -1.05380 D42 -2.39837 -0.00002 0.00007 0.00052 0.00058 -2.39779 D43 1.70619 0.00000 0.00110 0.00037 0.00146 1.70765 D44 -0.26043 -0.00001 0.00062 0.00058 0.00121 -0.25922 D45 -0.41623 0.00000 0.00075 0.00038 0.00112 -0.41511 D46 -2.59486 0.00001 0.00178 0.00023 0.00200 -2.59285 D47 1.72171 0.00000 0.00130 0.00044 0.00175 1.72346 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010449 0.001800 NO RMS Displacement 0.002276 0.001200 NO Predicted change in Energy=-5.271790D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627978 -0.678566 0.215356 2 6 0 0.857287 0.711257 0.211194 3 1 0 1.544240 -2.630505 0.020224 4 6 0 1.710390 -1.554914 0.026882 5 6 0 2.155934 1.207175 0.038595 6 6 0 3.227529 0.328132 -0.129600 7 6 0 3.001650 -1.052911 -0.141842 8 1 0 2.331269 2.282460 0.033431 9 1 0 4.236307 0.716695 -0.256431 10 1 0 3.836253 -1.738651 -0.282127 11 8 0 -3.110790 -0.173707 0.632564 12 8 0 -1.335232 1.242573 -0.573425 13 16 0 -2.061734 -0.259741 -0.386444 14 6 0 -0.733342 -1.217447 0.455435 15 1 0 -0.832929 -2.270350 0.132125 16 1 0 -0.946415 -1.234937 1.547708 17 6 0 -0.310423 1.647306 0.342436 18 1 0 -0.082522 2.681905 0.015223 19 1 0 -0.718325 1.676418 1.371132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408619 0.000000 3 H 2.165105 3.416979 0.000000 4 C 1.405391 2.428432 1.088369 0.000000 5 C 2.433498 1.400789 3.886167 2.797817 0.000000 6 C 2.808933 2.425072 3.407264 2.423234 1.396181 7 C 2.429413 2.799145 2.153860 1.395646 2.419873 8 H 3.420815 2.161690 4.975622 3.887283 1.089498 9 H 3.897355 3.411228 4.304359 3.408919 2.157676 10 H 3.415304 3.888399 2.477931 2.156047 3.406498 11 O 3.795698 4.087340 5.299068 5.051569 5.477044 12 O 2.857821 2.388528 4.862562 4.178769 3.544582 13 S 2.787853 3.133798 4.334622 4.009642 4.485669 14 C 1.483651 2.511902 2.715423 2.503870 3.794794 15 H 2.162164 3.428273 2.406900 2.644124 4.586418 16 H 2.136216 2.971074 3.237928 3.077971 4.226808 17 C 2.511260 1.502319 4.673678 3.799667 2.523679 18 H 3.440586 2.192055 5.555905 4.600576 2.680683 19 H 2.948609 2.181638 5.049132 4.259949 3.202688 6 7 8 9 10 6 C 0.000000 7 C 1.399447 0.000000 8 H 2.156214 3.406587 0.000000 9 H 1.088439 2.160790 2.482904 0.000000 10 H 2.159955 1.089257 4.305100 2.487856 0.000000 11 O 6.403673 6.223715 6.000643 7.454057 7.179631 12 O 4.674609 4.925856 3.859128 5.605272 5.976354 13 S 5.328027 5.130966 5.092893 6.374610 6.081472 14 C 4.291804 3.786024 4.671111 5.380062 4.657987 15 H 4.827829 4.032519 5.545265 5.896657 4.717580 16 H 4.762180 4.298247 5.040667 5.824465 5.145477 17 C 3.805279 4.300643 2.734491 4.679470 5.389778 18 H 4.064193 4.846199 2.446687 4.752698 5.914942 19 H 4.431685 4.855568 3.384783 5.302679 5.927912 11 12 13 14 15 11 O 0.000000 12 O 2.571549 0.000000 13 S 1.465024 1.679201 0.000000 14 C 2.602504 2.733592 1.841354 0.000000 15 H 3.136080 3.618112 2.412762 1.105916 0.000000 16 H 2.578413 3.284576 2.436367 1.112999 1.757507 17 C 3.352956 1.432775 2.689830 2.898006 3.957938 18 H 4.207854 1.996864 3.568178 3.977725 5.010150 19 H 3.113251 2.085689 2.939818 3.035322 4.138265 16 17 18 19 16 H 0.000000 17 C 3.188180 0.000000 18 H 4.293771 1.108784 0.000000 19 H 2.925609 1.106999 1.803812 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605308 -0.665212 0.163503 2 6 0 0.779370 0.731317 0.223617 3 1 0 1.601620 -2.569702 -0.097195 4 6 0 1.724844 -1.489791 -0.041028 5 6 0 2.060239 1.284359 0.098203 6 6 0 3.168709 0.455783 -0.086400 7 6 0 2.998023 -0.931132 -0.162456 8 1 0 2.192866 2.364837 0.142729 9 1 0 4.163414 0.888396 -0.176444 10 1 0 3.861557 -1.577158 -0.315558 11 8 0 -3.157464 -0.324631 0.528024 12 8 0 -1.417957 1.210900 -0.580635 13 16 0 -2.087581 -0.325228 -0.472800 14 6 0 -0.737690 -1.266527 0.353235 15 1 0 -0.789593 -2.307358 -0.016938 16 1 0 -0.969603 -1.340021 1.439320 17 6 0 -0.426717 1.614686 0.371859 18 1 0 -0.234142 2.670671 0.093988 19 1 0 -0.853973 1.582929 1.392589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254794 0.6885694 0.5673294 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 341.1009065409 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000242 0.000004 -0.000042 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677493496E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 -0.000026915 0.000017395 -0.000009888 2 6 -0.000014730 -0.000015677 0.000006223 3 1 -0.000007452 0.000003610 0.000002774 4 6 0.000039664 0.000011858 -0.000005037 5 6 0.000030690 -0.000024637 0.000001592 6 6 -0.000024973 0.000039952 0.000013651 7 6 -0.000038904 -0.000026067 0.000002209 8 1 -0.000009818 -0.000000294 -0.000005218 9 1 -0.000000221 -0.000006909 -0.000008759 10 1 0.000006327 0.000005071 0.000005436 11 8 0.000043139 0.000000201 -0.000031927 12 8 -0.000031352 -0.000007858 0.000019431 13 16 -0.000032103 0.000024111 0.000010993 14 6 0.000044117 -0.000005897 0.000040631 15 1 -0.000002130 0.000011170 0.000002452 16 1 -0.000008206 -0.000004375 -0.000027535 17 6 0.000041823 -0.000009805 -0.000034522 18 1 -0.000001613 -0.000006159 0.000008378 19 1 -0.000007341 -0.000005689 0.000009118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044117 RMS 0.000020479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053086 RMS 0.000010744 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.59D-07 DEPred=-5.27D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.40D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01975 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02537 0.04107 0.06423 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15937 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31377 0.32519 0.32692 Eigenvalues --- 0.32967 0.33074 0.33632 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36630 0.38090 0.40368 Eigenvalues --- 0.41699 0.43765 0.45225 0.45795 0.46237 Eigenvalues --- 0.90293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.17659377D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23211 -0.25876 -0.03977 0.08527 -0.01885 Iteration 1 RMS(Cart)= 0.00051665 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66190 -0.00003 0.00000 -0.00009 -0.00010 2.66181 R2 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R3 2.80369 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R4 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R5 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R6 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R7 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R8 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R9 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R10 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R11 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R13 2.76849 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 R14 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R15 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R16 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R17 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R18 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R19 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R20 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 A1 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A2 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A3 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A4 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A5 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A6 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A7 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A8 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A9 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A10 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A11 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A12 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A13 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A14 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A15 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09533 A16 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A17 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A18 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A19 2.08404 -0.00001 0.00004 0.00000 0.00004 2.08408 A20 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A21 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A22 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A23 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A24 1.96180 0.00000 0.00003 -0.00004 0.00000 1.96180 A25 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A26 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A27 1.89521 -0.00001 0.00003 -0.00005 -0.00003 1.89519 A28 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 A29 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A30 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A31 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A32 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A33 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A34 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 D1 -0.01499 0.00000 0.00040 0.00004 0.00043 -0.01456 D2 3.08742 0.00000 0.00054 0.00004 0.00058 3.08801 D3 3.09545 0.00000 0.00039 0.00006 0.00045 3.09590 D4 -0.08533 0.00000 0.00053 0.00007 0.00060 -0.08472 D5 -3.13309 0.00000 -0.00034 -0.00002 -0.00035 -3.13344 D6 0.01721 0.00000 -0.00039 0.00012 -0.00027 0.01694 D7 0.03953 0.00000 -0.00033 -0.00004 -0.00037 0.03915 D8 -3.09336 0.00000 -0.00038 0.00010 -0.00029 -3.09365 D9 0.70804 0.00000 0.00015 -0.00009 0.00006 0.70810 D10 2.83652 0.00000 0.00009 -0.00021 -0.00012 2.83640 D11 -1.41795 0.00000 0.00013 -0.00014 -0.00001 -1.41795 D12 -2.46496 0.00000 0.00014 -0.00006 0.00008 -2.46489 D13 -0.33648 -0.00001 0.00008 -0.00018 -0.00010 -0.33659 D14 1.69223 0.00000 0.00012 -0.00011 0.00001 1.69225 D15 -0.00021 0.00000 -0.00012 -0.00013 -0.00025 -0.00046 D16 3.13925 0.00000 -0.00022 -0.00009 -0.00031 3.13894 D17 -3.10203 0.00000 -0.00026 -0.00014 -0.00040 -3.10242 D18 0.03743 -0.00001 -0.00036 -0.00010 -0.00046 0.03698 D19 -0.83958 0.00000 -0.00054 0.00001 -0.00053 -0.84011 D20 -2.82535 -0.00001 -0.00061 -0.00011 -0.00072 -2.82607 D21 1.28897 -0.00001 -0.00059 -0.00009 -0.00068 1.28828 D22 2.26256 0.00000 -0.00040 0.00002 -0.00038 2.26218 D23 0.27679 -0.00001 -0.00047 -0.00010 -0.00057 0.27622 D24 -1.89208 0.00000 -0.00045 -0.00008 -0.00053 -1.89261 D25 -0.00420 0.00000 0.00010 -0.00019 -0.00009 -0.00430 D26 3.13594 0.00000 0.00012 -0.00023 -0.00010 3.13583 D27 -3.13712 0.00000 0.00005 -0.00005 0.00000 -3.13712 D28 0.00302 0.00000 0.00007 -0.00009 -0.00001 0.00301 D29 0.01335 0.00000 -0.00017 0.00006 -0.00011 0.01324 D30 -3.13405 0.00000 -0.00029 0.00007 -0.00022 -3.13427 D31 -3.12611 0.00000 -0.00008 0.00002 -0.00005 -3.12616 D32 0.00967 0.00000 -0.00019 0.00004 -0.00015 0.00951 D33 -0.01117 0.00000 0.00018 0.00010 0.00028 -0.01089 D34 3.13188 0.00000 0.00016 0.00013 0.00029 3.13217 D35 3.13624 0.00001 0.00030 0.00009 0.00038 3.13662 D36 -0.00390 0.00001 0.00028 0.00012 0.00039 -0.00351 D37 1.43224 0.00000 0.00087 0.00006 0.00092 1.43317 D38 -0.46685 0.00002 0.00092 0.00010 0.00101 -0.46584 D39 1.10444 -0.00001 -0.00035 -0.00013 -0.00048 1.10396 D40 -3.07611 0.00000 -0.00028 -0.00003 -0.00031 -3.07642 D41 -1.05380 0.00000 -0.00032 -0.00002 -0.00034 -1.05413 D42 -2.39779 0.00000 -0.00075 0.00005 -0.00071 -2.39850 D43 1.70765 0.00000 -0.00072 0.00014 -0.00057 1.70708 D44 -0.25922 0.00001 -0.00071 0.00021 -0.00050 -0.25972 D45 -0.41511 0.00000 -0.00078 0.00001 -0.00077 -0.41588 D46 -2.59285 0.00000 -0.00075 0.00011 -0.00064 -2.59350 D47 1.72346 0.00000 -0.00074 0.00017 -0.00057 1.72289 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002054 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-3.799633D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628015 -0.678521 0.215470 2 6 0 0.857340 0.711247 0.211172 3 1 0 1.544262 -2.630492 0.021032 4 6 0 1.710446 -1.554909 0.027244 5 6 0 2.155928 1.207168 0.038169 6 6 0 3.227471 0.328143 -0.129998 7 6 0 3.001639 -1.052935 -0.141677 8 1 0 2.331132 2.282469 0.032628 9 1 0 4.236207 0.716636 -0.257352 10 1 0 3.836320 -1.738641 -0.281678 11 8 0 -3.111036 -0.174174 0.631477 12 8 0 -1.335303 1.243001 -0.572959 13 16 0 -2.061453 -0.259567 -0.386982 14 6 0 -0.733315 -1.217308 0.455400 15 1 0 -0.832917 -2.270195 0.132099 16 1 0 -0.946770 -1.234753 1.547531 17 6 0 -0.310296 1.647244 0.342906 18 1 0 -0.082440 2.682010 0.016279 19 1 0 -0.718105 1.675769 1.371677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408568 0.000000 3 H 2.165065 3.416904 0.000000 4 C 1.405398 2.428390 1.088364 0.000000 5 C 2.433470 1.400785 3.886138 2.797792 0.000000 6 C 2.808895 2.425012 3.407275 2.423215 1.396126 7 C 2.429369 2.799082 2.153859 1.395597 2.419843 8 H 3.420746 2.161638 4.975589 3.887255 1.089495 9 H 3.897317 3.411200 4.304339 3.408868 2.157665 10 H 3.415294 3.888338 2.478016 2.156045 3.406437 11 O 3.795778 4.087620 5.298862 5.051556 5.477320 12 O 2.858056 2.388579 4.862989 4.179130 3.544496 13 S 2.787779 3.133628 4.334621 4.009578 4.485350 14 C 1.483603 2.511803 2.715349 2.503849 3.794719 15 H 2.162105 3.428151 2.406892 2.644112 4.586291 16 H 2.136288 2.971125 3.237827 3.078079 4.227042 17 C 2.511146 1.502271 4.673544 3.799582 2.523646 18 H 3.440580 2.192049 5.555975 4.600657 2.680658 19 H 2.948141 2.181537 5.048408 4.259418 3.202795 6 7 8 9 10 6 C 0.000000 7 C 1.399469 0.000000 8 H 2.156215 3.406594 0.000000 9 H 1.088437 2.160769 2.482989 0.000000 10 H 2.159931 1.089259 4.305080 2.487748 0.000000 11 O 6.403814 6.223728 6.000909 7.454230 7.179636 12 O 4.674621 4.926093 3.858753 5.605211 5.976681 13 S 5.327679 5.130742 5.092428 6.374191 6.081322 14 C 4.291728 3.785948 4.670975 5.379991 4.657965 15 H 4.827712 4.032430 5.545074 5.896512 4.717577 16 H 4.762460 4.298420 5.040875 5.824841 5.145664 17 C 3.805188 4.300547 2.734396 4.679426 5.389690 18 H 4.064185 4.846268 2.446473 4.752714 5.915034 19 H 4.431556 4.855158 3.385112 5.302724 5.927442 11 12 13 14 15 11 O 0.000000 12 O 2.571435 0.000000 13 S 1.464983 1.679164 0.000000 14 C 2.602439 2.733684 1.841419 0.000000 15 H 3.135684 3.618293 2.412752 1.105900 0.000000 16 H 2.578378 3.284311 2.436359 1.112932 1.757427 17 C 3.353354 1.432781 2.689836 2.897803 3.957765 18 H 4.208164 1.996901 3.568191 3.977580 5.010086 19 H 3.113889 2.085625 2.939896 3.034747 4.137676 16 17 18 19 16 H 0.000000 17 C 3.187809 0.000000 18 H 4.293347 1.108757 0.000000 19 H 2.924782 1.107019 1.803800 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605322 -0.665209 0.163689 2 6 0 0.779400 0.731273 0.223672 3 1 0 1.601598 -2.569752 -0.096421 4 6 0 1.724864 -1.489828 -0.040694 5 6 0 2.060204 1.284342 0.097762 6 6 0 3.168611 0.455790 -0.086911 7 6 0 2.997967 -0.931182 -0.162411 8 1 0 2.192703 2.364849 0.141916 9 1 0 4.163278 0.888362 -0.177550 10 1 0 3.861565 -1.577177 -0.315302 11 8 0 -3.157666 -0.325125 0.527278 12 8 0 -1.418142 1.211265 -0.579900 13 16 0 -2.087369 -0.325064 -0.473042 14 6 0 -0.737669 -1.266434 0.353371 15 1 0 -0.789611 -2.307245 -0.016804 16 1 0 -0.969878 -1.339908 1.439326 17 6 0 -0.426613 1.614562 0.372510 18 1 0 -0.234128 2.670691 0.095231 19 1 0 -0.853675 1.582202 1.393325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255104 0.6885915 0.5673343 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 341.1030020670 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000003 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677987974E-01 A.U. after 11 cycles NFock= 10 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 -0.000016645 0.000002915 0.000000438 2 6 -0.000018381 -0.000005414 0.000004678 3 1 -0.000003165 -0.000001972 -0.000003303 4 6 0.000023147 -0.000008443 0.000000183 5 6 0.000023578 0.000006247 -0.000000436 6 6 0.000003610 0.000021109 0.000001083 7 6 -0.000007422 -0.000020652 -0.000001936 8 1 -0.000001761 0.000003215 -0.000001994 9 1 0.000002119 -0.000002463 -0.000000668 10 1 0.000003472 0.000000953 0.000001833 11 8 0.000011466 0.000000072 -0.000012448 12 8 -0.000007974 0.000002890 0.000004749 13 16 -0.000015630 0.000008215 0.000009609 14 6 0.000012712 -0.000008802 0.000002802 15 1 -0.000002795 -0.000001415 0.000002061 16 1 -0.000005378 -0.000000009 -0.000000523 17 6 0.000005852 0.000000863 -0.000014783 18 1 -0.000002092 0.000001281 0.000000006 19 1 -0.000004715 0.000001410 0.000008649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023578 RMS 0.000008711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025033 RMS 0.000005016 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 1 2 3 4 5 6 7 DE= -4.94D-08 DEPred=-3.80D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.11D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00720 0.01332 0.01639 0.01959 Eigenvalues --- 0.02035 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06424 0.06521 0.06806 Eigenvalues --- 0.07363 0.09945 0.11196 0.11463 0.11828 Eigenvalues --- 0.14826 0.15438 0.16000 0.16002 0.16009 Eigenvalues --- 0.18808 0.21998 0.22242 0.22755 0.22860 Eigenvalues --- 0.23784 0.24544 0.31494 0.31844 0.32696 Eigenvalues --- 0.32954 0.33248 0.34015 0.34887 0.34901 Eigenvalues --- 0.34989 0.35044 0.36295 0.37992 0.40566 Eigenvalues --- 0.41684 0.43134 0.44989 0.45804 0.50496 Eigenvalues --- 0.88071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.33136541D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02200 0.02013 -0.06573 0.03061 -0.00702 Iteration 1 RMS(Cart)= 0.00007558 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66181 0.00001 0.00000 0.00001 0.00001 2.66182 R2 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R3 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R4 2.64710 0.00003 0.00000 0.00005 0.00006 2.64716 R5 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R6 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R7 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R8 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R9 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R10 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R11 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 R14 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 R15 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R16 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R17 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R18 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R19 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R20 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 A1 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A2 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A3 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A4 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A5 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A6 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A7 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A8 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A9 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A10 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A11 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A12 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A13 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A14 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A15 2.09533 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A18 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A19 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A20 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A21 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A22 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A23 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A24 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A25 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A26 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A27 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A28 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A29 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A30 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A31 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A32 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A33 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A34 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 D1 -0.01456 0.00000 0.00005 0.00000 0.00005 -0.01450 D2 3.08801 0.00000 0.00007 0.00001 0.00008 3.08809 D3 3.09590 0.00000 0.00006 -0.00001 0.00005 3.09595 D4 -0.08472 0.00000 0.00008 0.00000 0.00008 -0.08464 D5 -3.13344 0.00000 -0.00007 0.00010 0.00004 -3.13341 D6 0.01694 0.00000 -0.00001 0.00000 -0.00002 0.01692 D7 0.03915 0.00000 -0.00008 0.00012 0.00004 0.03919 D8 -3.09365 0.00000 -0.00002 0.00001 -0.00001 -3.09366 D9 0.70810 0.00000 0.00009 -0.00012 -0.00003 0.70807 D10 2.83640 0.00000 0.00009 -0.00010 -0.00001 2.83638 D11 -1.41795 0.00000 0.00010 -0.00009 0.00002 -1.41794 D12 -2.46489 0.00000 0.00010 -0.00014 -0.00003 -2.46492 D13 -0.33659 0.00000 0.00010 -0.00012 -0.00002 -0.33660 D14 1.69225 0.00000 0.00011 -0.00010 0.00001 1.69226 D15 -0.00046 0.00000 -0.00005 0.00000 -0.00005 -0.00051 D16 3.13894 0.00000 0.00001 -0.00010 -0.00009 3.13885 D17 -3.10242 0.00000 -0.00007 -0.00001 -0.00008 -3.10250 D18 0.03698 0.00000 -0.00002 -0.00011 -0.00013 0.03685 D19 -0.84011 0.00000 -0.00011 0.00009 -0.00002 -0.84013 D20 -2.82607 0.00000 -0.00012 0.00006 -0.00006 -2.82613 D21 1.28828 0.00000 -0.00012 0.00007 -0.00005 1.28824 D22 2.26218 0.00000 -0.00008 0.00010 0.00001 2.26219 D23 0.27622 0.00000 -0.00010 0.00006 -0.00003 0.27619 D24 -1.89261 0.00000 -0.00009 0.00008 -0.00001 -1.89263 D25 -0.00430 0.00000 -0.00002 -0.00001 -0.00003 -0.00432 D26 3.13583 0.00000 -0.00004 0.00000 -0.00005 3.13579 D27 -3.13712 0.00000 0.00003 -0.00011 -0.00008 -3.13720 D28 0.00301 0.00000 0.00001 -0.00011 -0.00010 0.00291 D29 0.01324 0.00000 0.00001 -0.00001 0.00000 0.01324 D30 -3.13427 0.00000 0.00001 -0.00005 -0.00003 -3.13430 D31 -3.12616 0.00000 -0.00004 0.00009 0.00005 -3.12611 D32 0.00951 0.00000 -0.00004 0.00005 0.00001 0.00953 D33 -0.01089 0.00000 0.00002 0.00001 0.00003 -0.01085 D34 3.13217 0.00000 0.00004 0.00001 0.00005 3.13222 D35 3.13662 0.00000 0.00002 0.00005 0.00007 3.13669 D36 -0.00351 0.00000 0.00004 0.00005 0.00009 -0.00342 D37 1.43317 0.00000 0.00025 -0.00003 0.00022 1.43338 D38 -0.46584 0.00000 0.00025 -0.00004 0.00021 -0.46563 D39 1.10396 0.00000 -0.00010 -0.00006 -0.00017 1.10379 D40 -3.07642 0.00000 -0.00009 -0.00002 -0.00011 -3.07653 D41 -1.05413 0.00000 -0.00010 -0.00005 -0.00015 -1.05428 D42 -2.39850 0.00000 -0.00023 0.00013 -0.00011 -2.39860 D43 1.70708 0.00000 -0.00023 0.00009 -0.00014 1.70693 D44 -0.25972 0.00000 -0.00023 0.00014 -0.00009 -0.25981 D45 -0.41588 0.00000 -0.00024 0.00013 -0.00011 -0.41599 D46 -2.59350 0.00000 -0.00024 0.00009 -0.00014 -2.59364 D47 1.72289 0.00000 -0.00023 0.00014 -0.00009 1.72279 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000303 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.383147D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4086 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4054 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4836 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,17) 1.5023 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0884 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3956 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3995 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,13) 1.465 -DE/DX = 0.0 ! ! R14 R(12,13) 1.6792 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4328 -DE/DX = 0.0 ! ! R16 R(13,14) 1.8414 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1059 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1129 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1088 -DE/DX = 0.0 ! ! R20 R(17,19) 1.107 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.3052 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.5438 -DE/DX = 0.0 ! ! A3 A(4,1,14) 120.1269 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.0405 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.2046 -DE/DX = 0.0 ! ! A6 A(5,2,17) 120.7165 -DE/DX = 0.0 ! ! A7 A(1,4,3) 119.962 -DE/DX = 0.0 ! ! A8 A(1,4,7) 120.2978 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.7383 -DE/DX = 0.0 ! ! A10 A(2,5,6) 120.2311 -DE/DX = 0.0 ! ! A11 A(2,5,8) 119.9422 -DE/DX = 0.0 ! ! A12 A(6,5,8) 119.8266 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.9005 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.0448 -DE/DX = 0.0 ! ! A15 A(7,6,9) 120.0538 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.2149 -DE/DX = 0.0 ! ! A17 A(4,7,10) 119.8736 -DE/DX = 0.0 ! ! A18 A(6,7,10) 119.9115 -DE/DX = 0.0 ! ! A19 A(13,12,17) 119.409 -DE/DX = 0.0 ! ! A20 A(11,13,12) 109.5521 -DE/DX = 0.0 ! ! A21 A(11,13,14) 103.24 -DE/DX = 0.0 ! ! A22 A(12,13,14) 101.781 -DE/DX = 0.0 ! ! A23 A(1,14,13) 113.5125 -DE/DX = 0.0 ! ! A24 A(1,14,15) 112.4028 -DE/DX = 0.0 ! ! A25 A(1,14,16) 109.9 -DE/DX = 0.0 ! ! A26 A(13,14,15) 107.2465 -DE/DX = 0.0 ! ! A27 A(13,14,16) 108.5863 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.7547 -DE/DX = 0.0 ! ! A29 A(2,17,12) 108.917 -DE/DX = 0.0 ! ! A30 A(2,17,18) 113.3231 -DE/DX = 0.0 ! ! A31 A(2,17,19) 112.5737 -DE/DX = 0.0 ! ! A32 A(12,17,18) 102.8278 -DE/DX = 0.0 ! ! A33 A(12,17,19) 109.7409 -DE/DX = 0.0 ! ! A34 A(18,17,19) 108.9913 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.834 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) 176.9298 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) 177.3821 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) -4.8542 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -179.533 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 0.9705 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) 2.2434 -DE/DX = 0.0 ! ! D8 D(14,1,4,7) -177.2531 -DE/DX = 0.0 ! ! D9 D(2,1,14,13) 40.571 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 162.5137 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -81.2427 -DE/DX = 0.0 ! ! D12 D(4,1,14,13) -141.2276 -DE/DX = 0.0 ! ! D13 D(4,1,14,15) -19.2849 -DE/DX = 0.0 ! ! D14 D(4,1,14,16) 96.9587 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -0.0264 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) 179.848 -DE/DX = 0.0 ! ! D17 D(17,2,5,6) -177.7558 -DE/DX = 0.0 ! ! D18 D(17,2,5,8) 2.1186 -DE/DX = 0.0 ! ! D19 D(1,2,17,12) -48.1348 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) -161.9219 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) 73.8132 -DE/DX = 0.0 ! ! D22 D(5,2,17,12) 129.6134 -DE/DX = 0.0 ! ! D23 D(5,2,17,18) 15.8263 -DE/DX = 0.0 ! ! D24 D(5,2,17,19) -108.4387 -DE/DX = 0.0 ! ! D25 D(1,4,7,6) -0.2461 -DE/DX = 0.0 ! ! D26 D(1,4,7,10) 179.6701 -DE/DX = 0.0 ! ! D27 D(3,4,7,6) -179.7437 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) 0.1725 -DE/DX = 0.0 ! ! D29 D(2,5,6,7) 0.7586 -DE/DX = 0.0 ! ! D30 D(2,5,6,9) -179.5803 -DE/DX = 0.0 ! ! D31 D(8,5,6,7) -179.1159 -DE/DX = 0.0 ! ! D32 D(8,5,6,9) 0.5452 -DE/DX = 0.0 ! ! D33 D(5,6,7,4) -0.6237 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.4602 -DE/DX = 0.0 ! ! D35 D(9,6,7,4) 179.7153 -DE/DX = 0.0 ! ! D36 D(9,6,7,10) -0.2009 -DE/DX = 0.0 ! ! D37 D(17,12,13,11) 82.1144 -DE/DX = 0.0 ! ! D38 D(17,12,13,14) -26.6904 -DE/DX = 0.0 ! ! D39 D(13,12,17,2) 63.2521 -DE/DX = 0.0 ! ! D40 D(13,12,17,18) -176.2658 -DE/DX = 0.0 ! ! D41 D(13,12,17,19) -60.3974 -DE/DX = 0.0 ! ! D42 D(11,13,14,1) -137.4237 -DE/DX = 0.0 ! ! D43 D(11,13,14,15) 97.8083 -DE/DX = 0.0 ! ! D44 D(11,13,14,16) -14.8811 -DE/DX = 0.0 ! ! D45 D(12,13,14,1) -23.8284 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) -148.5964 -DE/DX = 0.0 ! ! D47 D(12,13,14,16) 98.7141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628015 -0.678521 0.215470 2 6 0 0.857340 0.711247 0.211172 3 1 0 1.544262 -2.630492 0.021032 4 6 0 1.710446 -1.554909 0.027244 5 6 0 2.155928 1.207168 0.038169 6 6 0 3.227471 0.328143 -0.129998 7 6 0 3.001639 -1.052935 -0.141677 8 1 0 2.331132 2.282469 0.032628 9 1 0 4.236207 0.716636 -0.257352 10 1 0 3.836320 -1.738641 -0.281678 11 8 0 -3.111036 -0.174174 0.631477 12 8 0 -1.335303 1.243001 -0.572959 13 16 0 -2.061453 -0.259567 -0.386982 14 6 0 -0.733315 -1.217308 0.455400 15 1 0 -0.832917 -2.270195 0.132099 16 1 0 -0.946770 -1.234753 1.547531 17 6 0 -0.310296 1.647244 0.342906 18 1 0 -0.082440 2.682010 0.016279 19 1 0 -0.718105 1.675769 1.371677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408568 0.000000 3 H 2.165065 3.416904 0.000000 4 C 1.405398 2.428390 1.088364 0.000000 5 C 2.433470 1.400785 3.886138 2.797792 0.000000 6 C 2.808895 2.425012 3.407275 2.423215 1.396126 7 C 2.429369 2.799082 2.153859 1.395597 2.419843 8 H 3.420746 2.161638 4.975589 3.887255 1.089495 9 H 3.897317 3.411200 4.304339 3.408868 2.157665 10 H 3.415294 3.888338 2.478016 2.156045 3.406437 11 O 3.795778 4.087620 5.298862 5.051556 5.477320 12 O 2.858056 2.388579 4.862989 4.179130 3.544496 13 S 2.787779 3.133628 4.334621 4.009578 4.485350 14 C 1.483603 2.511803 2.715349 2.503849 3.794719 15 H 2.162105 3.428151 2.406892 2.644112 4.586291 16 H 2.136288 2.971125 3.237827 3.078079 4.227042 17 C 2.511146 1.502271 4.673544 3.799582 2.523646 18 H 3.440580 2.192049 5.555975 4.600657 2.680658 19 H 2.948141 2.181537 5.048408 4.259418 3.202795 6 7 8 9 10 6 C 0.000000 7 C 1.399469 0.000000 8 H 2.156215 3.406594 0.000000 9 H 1.088437 2.160769 2.482989 0.000000 10 H 2.159931 1.089259 4.305080 2.487748 0.000000 11 O 6.403814 6.223728 6.000909 7.454230 7.179636 12 O 4.674621 4.926093 3.858753 5.605211 5.976681 13 S 5.327679 5.130742 5.092428 6.374191 6.081322 14 C 4.291728 3.785948 4.670975 5.379991 4.657965 15 H 4.827712 4.032430 5.545074 5.896512 4.717577 16 H 4.762460 4.298420 5.040875 5.824841 5.145664 17 C 3.805188 4.300547 2.734396 4.679426 5.389690 18 H 4.064185 4.846268 2.446473 4.752714 5.915034 19 H 4.431556 4.855158 3.385112 5.302724 5.927442 11 12 13 14 15 11 O 0.000000 12 O 2.571435 0.000000 13 S 1.464983 1.679164 0.000000 14 C 2.602439 2.733684 1.841419 0.000000 15 H 3.135684 3.618293 2.412752 1.105900 0.000000 16 H 2.578378 3.284311 2.436359 1.112932 1.757427 17 C 3.353354 1.432781 2.689836 2.897803 3.957765 18 H 4.208164 1.996901 3.568191 3.977580 5.010086 19 H 3.113889 2.085625 2.939896 3.034747 4.137676 16 17 18 19 16 H 0.000000 17 C 3.187809 0.000000 18 H 4.293347 1.108757 0.000000 19 H 2.924782 1.107019 1.803800 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605322 -0.665209 0.163689 2 6 0 0.779400 0.731273 0.223672 3 1 0 1.601598 -2.569752 -0.096421 4 6 0 1.724864 -1.489828 -0.040694 5 6 0 2.060204 1.284342 0.097762 6 6 0 3.168611 0.455790 -0.086911 7 6 0 2.997967 -0.931182 -0.162411 8 1 0 2.192703 2.364849 0.141916 9 1 0 4.163278 0.888362 -0.177550 10 1 0 3.861565 -1.577177 -0.315302 11 8 0 -3.157666 -0.325125 0.527278 12 8 0 -1.418142 1.211265 -0.579900 13 16 0 -2.087369 -0.325064 -0.473042 14 6 0 -0.737669 -1.266434 0.353371 15 1 0 -0.789611 -2.307245 -0.016804 16 1 0 -0.969878 -1.339908 1.439326 17 6 0 -0.426613 1.614562 0.372510 18 1 0 -0.234128 2.670691 0.095231 19 1 0 -0.853675 1.582202 1.393325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255104 0.6885915 0.5673343 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.904300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100438 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207576 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851093 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849140 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854125 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.703597 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558790 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.779660 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611935 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.811360 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790842 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845418 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.861600 Mulliken charges: 1 1 C 0.095700 2 C -0.100438 3 H 0.153590 4 C -0.207576 5 C -0.125093 6 C -0.166730 7 C -0.111162 8 H 0.148907 9 H 0.150860 10 H 0.145875 11 O -0.703597 12 O -0.558790 13 S 1.220340 14 C -0.611935 15 H 0.188640 16 H 0.209158 17 C -0.020730 18 H 0.154582 19 H 0.138400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095700 2 C -0.100438 4 C -0.053985 5 C 0.023814 6 C -0.015870 7 C 0.034713 11 O -0.703597 12 O -0.558790 13 S 1.220340 14 C -0.214137 17 C 0.272252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030020670D+02 E-N=-6.104234177620D+02 KE=-3.436856999826D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RPM6|ZDO|C8H8O2S1|RS5215|20-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.62801486,-0.6785210095,0.2154699731|C,0.8573403 806,0.7112468299,0.2111719704|H,1.5442620349,-2.6304921355,0.021032442 7|C,1.7104464998,-1.5549086754,0.0272437893|C,2.1559277948,1.207168189 7,0.0381689198|C,3.2274706186,0.3281433229,-0.1299982432|C,3.001639339 8,-1.0529350405,-0.1416770934|H,2.3311317261,2.2824694563,0.0326279859 |H,4.2362073379,0.7166362129,-0.2573515352|H,3.8363204715,-1.738641170 8,-0.2816783641|O,-3.111036259,-0.1741739499,0.6314769803|O,-1.3353028 751,1.2430005694,-0.5729593892|S,-2.0614532006,-0.2595672613,-0.386981 9301|C,-0.7333149557,-1.2173079768,0.4553998929|H,-0.8329167673,-2.270 1949861,0.1320985325|H,-0.9467697619,-1.234752611,1.5475305934|C,-0.31 02957632,1.6472444529,0.3429061615|H,-0.082440416,2.6820099295,0.01627 8671|H,-0.7181050651,1.6757688535,1.3716766424||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.0789678|RMSD=6.629e-009|RMSF=8.711e-006|Dipole=1.54 01848,-0.4383755,-0.3393182|PG=C01 [X(C8H8O2S1)]||@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 19:07:27 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo product minimum pm6 opt try 1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.62801486,-0.6785210095,0.2154699731 C,0,0.8573403806,0.7112468299,0.2111719704 H,0,1.5442620349,-2.6304921355,0.0210324427 C,0,1.7104464998,-1.5549086754,0.0272437893 C,0,2.1559277948,1.2071681897,0.0381689198 C,0,3.2274706186,0.3281433229,-0.1299982432 C,0,3.0016393398,-1.0529350405,-0.1416770934 H,0,2.3311317261,2.2824694563,0.0326279859 H,0,4.2362073379,0.7166362129,-0.2573515352 H,0,3.8363204715,-1.7386411708,-0.2816783641 O,0,-3.111036259,-0.1741739499,0.6314769803 O,0,-1.3353028751,1.2430005694,-0.5729593892 S,0,-2.0614532006,-0.2595672613,-0.3869819301 C,0,-0.7333149557,-1.2173079768,0.4553998929 H,0,-0.8329167673,-2.2701949861,0.1320985325 H,0,-0.9467697619,-1.234752611,1.5475305934 C,0,-0.3102957632,1.6472444529,0.3429061615 H,0,-0.082440416,2.6820099295,0.016278671 H,0,-0.7181050651,1.6757688535,1.3716766424 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4086 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4054 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4836 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.5023 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0884 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3956 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3995 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.465 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.6792 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4328 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.8414 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1059 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1129 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1088 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.107 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.3052 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.5438 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 120.1269 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 120.0405 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 119.2046 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 120.7165 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 119.962 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 120.2978 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 119.7383 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 119.9422 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 119.8266 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 119.9005 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.0448 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 120.0538 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.2149 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 119.8736 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 119.9115 calculate D2E/DX2 analytically ! ! A19 A(13,12,17) 119.409 calculate D2E/DX2 analytically ! ! A20 A(11,13,12) 109.5521 calculate D2E/DX2 analytically ! ! A21 A(11,13,14) 103.24 calculate D2E/DX2 analytically ! ! A22 A(12,13,14) 101.781 calculate D2E/DX2 analytically ! ! A23 A(1,14,13) 113.5125 calculate D2E/DX2 analytically ! ! A24 A(1,14,15) 112.4028 calculate D2E/DX2 analytically ! ! A25 A(1,14,16) 109.9 calculate D2E/DX2 analytically ! ! A26 A(13,14,15) 107.2465 calculate D2E/DX2 analytically ! ! A27 A(13,14,16) 108.5863 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 104.7547 calculate D2E/DX2 analytically ! ! A29 A(2,17,12) 108.917 calculate D2E/DX2 analytically ! ! A30 A(2,17,18) 113.3231 calculate D2E/DX2 analytically ! ! A31 A(2,17,19) 112.5737 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 102.8278 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 109.7409 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 108.9913 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.834 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) 176.9298 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) 177.3821 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) -4.8542 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -179.533 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 0.9705 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,3) 2.2434 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,7) -177.2531 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,13) 40.571 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 162.5137 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) -81.2427 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,13) -141.2276 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,15) -19.2849 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,16) 96.9587 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) -0.0264 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,8) 179.848 calculate D2E/DX2 analytically ! ! D17 D(17,2,5,6) -177.7558 calculate D2E/DX2 analytically ! ! D18 D(17,2,5,8) 2.1186 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,12) -48.1348 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,18) -161.9219 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) 73.8132 calculate D2E/DX2 analytically ! ! D22 D(5,2,17,12) 129.6134 calculate D2E/DX2 analytically ! ! D23 D(5,2,17,18) 15.8263 calculate D2E/DX2 analytically ! ! D24 D(5,2,17,19) -108.4387 calculate D2E/DX2 analytically ! ! D25 D(1,4,7,6) -0.2461 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,10) 179.6701 calculate D2E/DX2 analytically ! ! D27 D(3,4,7,6) -179.7437 calculate D2E/DX2 analytically ! ! D28 D(3,4,7,10) 0.1725 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,7) 0.7586 calculate D2E/DX2 analytically ! ! D30 D(2,5,6,9) -179.5803 calculate D2E/DX2 analytically ! ! D31 D(8,5,6,7) -179.1159 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,9) 0.5452 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,4) -0.6237 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,10) 179.4602 calculate D2E/DX2 analytically ! ! D35 D(9,6,7,4) 179.7153 calculate D2E/DX2 analytically ! ! D36 D(9,6,7,10) -0.2009 calculate D2E/DX2 analytically ! ! D37 D(17,12,13,11) 82.1144 calculate D2E/DX2 analytically ! ! D38 D(17,12,13,14) -26.6904 calculate D2E/DX2 analytically ! ! D39 D(13,12,17,2) 63.2521 calculate D2E/DX2 analytically ! ! D40 D(13,12,17,18) -176.2658 calculate D2E/DX2 analytically ! ! D41 D(13,12,17,19) -60.3974 calculate D2E/DX2 analytically ! ! D42 D(11,13,14,1) -137.4237 calculate D2E/DX2 analytically ! ! D43 D(11,13,14,15) 97.8083 calculate D2E/DX2 analytically ! ! D44 D(11,13,14,16) -14.8811 calculate D2E/DX2 analytically ! ! D45 D(12,13,14,1) -23.8284 calculate D2E/DX2 analytically ! ! D46 D(12,13,14,15) -148.5964 calculate D2E/DX2 analytically ! ! D47 D(12,13,14,16) 98.7141 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628015 -0.678521 0.215470 2 6 0 0.857340 0.711247 0.211172 3 1 0 1.544262 -2.630492 0.021032 4 6 0 1.710446 -1.554909 0.027244 5 6 0 2.155928 1.207168 0.038169 6 6 0 3.227471 0.328143 -0.129998 7 6 0 3.001639 -1.052935 -0.141677 8 1 0 2.331132 2.282469 0.032628 9 1 0 4.236207 0.716636 -0.257352 10 1 0 3.836320 -1.738641 -0.281678 11 8 0 -3.111036 -0.174174 0.631477 12 8 0 -1.335303 1.243001 -0.572959 13 16 0 -2.061453 -0.259567 -0.386982 14 6 0 -0.733315 -1.217308 0.455400 15 1 0 -0.832917 -2.270195 0.132099 16 1 0 -0.946770 -1.234753 1.547531 17 6 0 -0.310296 1.647244 0.342906 18 1 0 -0.082440 2.682010 0.016279 19 1 0 -0.718105 1.675769 1.371677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408568 0.000000 3 H 2.165065 3.416904 0.000000 4 C 1.405398 2.428390 1.088364 0.000000 5 C 2.433470 1.400785 3.886138 2.797792 0.000000 6 C 2.808895 2.425012 3.407275 2.423215 1.396126 7 C 2.429369 2.799082 2.153859 1.395597 2.419843 8 H 3.420746 2.161638 4.975589 3.887255 1.089495 9 H 3.897317 3.411200 4.304339 3.408868 2.157665 10 H 3.415294 3.888338 2.478016 2.156045 3.406437 11 O 3.795778 4.087620 5.298862 5.051556 5.477320 12 O 2.858056 2.388579 4.862989 4.179130 3.544496 13 S 2.787779 3.133628 4.334621 4.009578 4.485350 14 C 1.483603 2.511803 2.715349 2.503849 3.794719 15 H 2.162105 3.428151 2.406892 2.644112 4.586291 16 H 2.136288 2.971125 3.237827 3.078079 4.227042 17 C 2.511146 1.502271 4.673544 3.799582 2.523646 18 H 3.440580 2.192049 5.555975 4.600657 2.680658 19 H 2.948141 2.181537 5.048408 4.259418 3.202795 6 7 8 9 10 6 C 0.000000 7 C 1.399469 0.000000 8 H 2.156215 3.406594 0.000000 9 H 1.088437 2.160769 2.482989 0.000000 10 H 2.159931 1.089259 4.305080 2.487748 0.000000 11 O 6.403814 6.223728 6.000909 7.454230 7.179636 12 O 4.674621 4.926093 3.858753 5.605211 5.976681 13 S 5.327679 5.130742 5.092428 6.374191 6.081322 14 C 4.291728 3.785948 4.670975 5.379991 4.657965 15 H 4.827712 4.032430 5.545074 5.896512 4.717577 16 H 4.762460 4.298420 5.040875 5.824841 5.145664 17 C 3.805188 4.300547 2.734396 4.679426 5.389690 18 H 4.064185 4.846268 2.446473 4.752714 5.915034 19 H 4.431556 4.855158 3.385112 5.302724 5.927442 11 12 13 14 15 11 O 0.000000 12 O 2.571435 0.000000 13 S 1.464983 1.679164 0.000000 14 C 2.602439 2.733684 1.841419 0.000000 15 H 3.135684 3.618293 2.412752 1.105900 0.000000 16 H 2.578378 3.284311 2.436359 1.112932 1.757427 17 C 3.353354 1.432781 2.689836 2.897803 3.957765 18 H 4.208164 1.996901 3.568191 3.977580 5.010086 19 H 3.113889 2.085625 2.939896 3.034747 4.137676 16 17 18 19 16 H 0.000000 17 C 3.187809 0.000000 18 H 4.293347 1.108757 0.000000 19 H 2.924782 1.107019 1.803800 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605322 -0.665209 0.163689 2 6 0 0.779400 0.731273 0.223672 3 1 0 1.601598 -2.569752 -0.096421 4 6 0 1.724864 -1.489828 -0.040694 5 6 0 2.060204 1.284342 0.097762 6 6 0 3.168611 0.455790 -0.086911 7 6 0 2.997967 -0.931182 -0.162411 8 1 0 2.192703 2.364849 0.141916 9 1 0 4.163278 0.888362 -0.177550 10 1 0 3.861565 -1.577177 -0.315302 11 8 0 -3.157666 -0.325125 0.527278 12 8 0 -1.418142 1.211265 -0.579900 13 16 0 -2.087369 -0.325064 -0.473042 14 6 0 -0.737669 -1.266434 0.353371 15 1 0 -0.789611 -2.307245 -0.016804 16 1 0 -0.969878 -1.339908 1.439326 17 6 0 -0.426613 1.614562 0.372510 18 1 0 -0.234128 2.670691 0.095231 19 1 0 -0.853675 1.582202 1.393325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255104 0.6885915 0.5673343 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 341.1030020670 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo product minimum pm6 opt try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677987987E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-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=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-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=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.904300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100438 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207576 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851093 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849140 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854125 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.703597 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558790 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.779660 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611935 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.811360 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790842 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845418 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.861600 Mulliken charges: 1 1 C 0.095700 2 C -0.100438 3 H 0.153590 4 C -0.207576 5 C -0.125093 6 C -0.166730 7 C -0.111162 8 H 0.148907 9 H 0.150860 10 H 0.145875 11 O -0.703597 12 O -0.558790 13 S 1.220340 14 C -0.611935 15 H 0.188640 16 H 0.209158 17 C -0.020730 18 H 0.154582 19 H 0.138400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095700 2 C -0.100438 4 C -0.053985 5 C 0.023814 6 C -0.015870 7 C 0.034713 11 O -0.703597 12 O -0.558790 13 S 1.220340 14 C -0.214137 17 C 0.272252 APT charges: 1 1 C 0.210340 2 C -0.146029 3 H 0.180918 4 C -0.271628 5 C -0.105660 6 C -0.263744 7 C -0.104364 8 H 0.173439 9 H 0.194149 10 H 0.181975 11 O -0.817162 12 O -0.760381 13 S 1.587655 14 C -0.820992 15 H 0.214073 16 H 0.207808 17 C 0.101601 18 H 0.129596 19 H 0.108385 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.210340 2 C -0.146029 4 C -0.090710 5 C 0.067779 6 C -0.069595 7 C 0.077611 11 O -0.817162 12 O -0.760381 13 S 1.587655 14 C -0.399112 17 C 0.339582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030020670D+02 E-N=-6.104234177803D+02 KE=-3.436856999794D+01 Exact polarizability: 142.008 3.483 102.852 -8.206 -0.303 38.575 Approx polarizability: 106.383 5.825 95.491 -10.287 -0.279 30.855 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 --- -2.2893 -1.2544 -0.9165 0.0715 0.3047 0.7680 Low frequencies --- 46.1229 115.6796 147.1055 Diagonal vibrational polarizability: 36.8176072 35.3995331 54.1963904 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 -- 46.1228 115.6796 147.1055 Red. masses -- 5.4260 4.9211 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4667 5.3434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.13 -0.02 0.00 0.06 0.00 -0.06 0.09 2 6 -0.02 -0.02 -0.06 -0.02 0.00 0.14 -0.04 -0.05 0.08 3 1 0.05 0.01 -0.12 -0.05 0.03 -0.31 0.10 -0.03 0.28 4 6 0.03 0.01 -0.05 -0.04 0.02 -0.16 0.04 -0.02 0.16 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 6 0.04 0.02 0.11 -0.06 0.05 -0.21 0.00 0.04 0.03 8 1 -0.03 0.00 0.16 -0.02 0.00 0.36 -0.15 0.02 -0.19 9 1 0.02 0.04 0.32 -0.04 0.04 0.06 -0.11 0.11 -0.36 10 1 0.06 0.04 0.17 -0.08 0.07 -0.42 0.03 0.07 0.05 11 8 0.14 0.12 0.29 0.03 0.20 0.00 0.09 0.17 0.02 12 8 -0.01 -0.05 -0.15 0.13 -0.12 -0.19 0.08 -0.01 -0.04 13 16 -0.09 0.01 0.04 0.04 -0.08 0.01 0.02 0.02 -0.05 14 6 0.01 -0.09 -0.25 -0.01 0.01 0.18 -0.01 -0.09 -0.09 15 1 0.05 -0.01 -0.49 -0.02 -0.05 0.36 0.03 -0.03 -0.27 16 1 0.06 -0.34 -0.25 0.00 0.20 0.19 -0.10 -0.26 -0.12 17 6 -0.02 -0.01 -0.14 -0.06 -0.03 -0.01 -0.07 -0.10 0.16 18 1 -0.01 -0.02 -0.20 -0.06 -0.03 0.00 -0.09 -0.04 0.39 19 1 -0.05 0.05 -0.15 -0.23 -0.03 -0.08 -0.17 -0.32 0.11 4 5 6 A A A Frequencies -- 236.6985 270.8252 296.5536 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 3.1981 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.15 -0.05 0.03 -0.05 -0.02 -0.09 0.02 2 6 0.02 -0.04 -0.14 -0.08 0.03 -0.06 -0.11 -0.08 -0.03 3 1 0.10 0.00 -0.24 -0.17 -0.02 -0.20 0.07 -0.05 0.03 4 6 0.07 0.00 -0.13 -0.12 -0.03 -0.10 0.02 -0.04 0.01 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 6 0.08 0.03 0.12 -0.09 -0.06 0.08 -0.01 0.02 -0.05 8 1 -0.07 0.03 -0.23 -0.05 0.00 -0.21 -0.15 -0.04 0.10 9 1 0.05 0.06 0.29 -0.06 -0.09 0.22 -0.10 0.07 0.06 10 1 0.13 0.05 0.31 -0.08 -0.07 0.20 0.01 0.07 -0.13 11 8 -0.11 0.21 -0.07 0.29 -0.10 0.12 0.07 0.19 -0.08 12 8 -0.04 -0.02 0.07 -0.04 0.10 -0.04 -0.21 0.13 0.16 13 16 -0.02 -0.05 0.03 0.12 0.01 -0.08 0.15 -0.06 0.01 14 6 0.02 0.02 0.08 -0.01 0.06 0.10 0.03 -0.17 0.01 15 1 -0.05 -0.04 0.27 -0.07 -0.04 0.41 0.04 -0.14 -0.10 16 1 0.14 0.24 0.12 -0.04 0.37 0.13 0.03 -0.29 0.00 17 6 -0.02 -0.13 0.09 -0.09 0.00 0.07 0.03 0.12 -0.13 18 1 -0.11 -0.06 0.31 -0.12 0.06 0.29 0.19 0.02 -0.46 19 1 0.05 -0.37 0.12 -0.13 -0.21 0.06 0.17 0.49 -0.05 7 8 9 A A A Frequencies -- 341.1178 351.3913 431.1367 Red. masses -- 3.8775 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5946 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.01 0.04 0.11 -0.04 -0.04 -0.05 0.07 2 6 0.03 0.16 0.05 0.06 0.11 -0.06 0.05 -0.07 0.14 3 1 -0.29 0.10 -0.20 -0.05 0.01 0.42 0.03 0.04 -0.30 4 6 -0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 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 6 -0.10 -0.06 0.07 0.01 -0.07 -0.08 0.01 0.06 0.07 8 1 0.16 0.05 -0.26 0.26 -0.03 0.40 -0.08 0.03 -0.21 9 1 0.04 -0.17 0.02 0.08 -0.12 -0.16 0.02 0.07 -0.12 10 1 -0.15 -0.15 0.19 -0.04 -0.11 -0.19 0.02 0.05 0.17 11 8 -0.02 0.07 -0.05 0.08 0.11 0.05 0.08 0.03 0.06 12 8 0.08 -0.11 0.07 -0.19 0.00 0.09 0.02 -0.10 0.15 13 16 0.05 -0.11 0.03 -0.06 -0.11 -0.11 -0.09 -0.03 -0.13 14 6 0.03 -0.08 -0.09 0.03 0.12 -0.05 -0.10 0.02 0.00 15 1 0.23 0.00 -0.38 0.11 0.05 0.15 -0.09 -0.06 0.27 16 1 0.06 -0.42 -0.12 0.03 0.30 -0.03 -0.23 0.31 0.00 17 6 -0.01 0.11 0.07 -0.08 -0.06 0.02 0.13 0.03 -0.01 18 1 -0.13 0.10 -0.01 -0.23 -0.01 0.12 0.20 -0.08 -0.41 19 1 -0.01 0.12 0.07 0.01 -0.23 0.06 0.18 0.41 0.01 10 11 12 A A A Frequencies -- 445.6496 468.6269 558.3032 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2458 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 2 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 3 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 4 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 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 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 8 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 9 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 10 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 11 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 12 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 13 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 14 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 15 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 16 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 17 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 18 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 19 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 13 14 15 A A A Frequencies -- 578.4809 643.4439 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6322 72.2075 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 -0.13 0.00 -0.02 -0.10 -0.08 -0.01 -0.21 2 6 -0.18 0.03 -0.01 0.05 -0.04 0.16 0.06 -0.06 0.28 3 1 0.11 0.22 0.33 0.05 -0.07 0.15 0.03 0.00 0.30 4 6 0.08 0.25 0.06 0.00 -0.06 0.05 -0.06 0.02 0.08 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 6 0.22 -0.02 -0.08 -0.05 0.03 -0.03 -0.09 0.08 -0.03 8 1 -0.01 -0.27 0.00 -0.06 0.05 -0.32 -0.07 0.00 -0.50 9 1 0.09 0.15 0.20 0.01 -0.01 0.08 0.16 -0.02 0.03 10 1 0.11 -0.15 -0.10 -0.04 0.07 -0.17 -0.16 -0.01 -0.18 11 8 0.01 -0.01 0.01 -0.07 -0.02 0.05 0.01 0.00 -0.03 12 8 0.09 -0.02 0.01 0.13 0.44 -0.12 -0.12 -0.06 -0.03 13 16 -0.02 0.00 -0.02 -0.09 -0.25 0.01 0.10 0.03 0.07 14 6 -0.09 -0.11 0.04 -0.02 0.01 -0.08 -0.08 0.10 -0.11 15 1 -0.11 -0.16 0.24 0.03 -0.09 0.17 -0.25 0.04 0.05 16 1 -0.04 0.10 0.06 0.12 0.20 -0.01 0.14 0.22 -0.03 17 6 -0.09 0.19 0.11 0.13 0.11 0.06 -0.06 -0.14 -0.04 18 1 -0.09 0.17 0.03 0.46 0.12 0.31 0.07 -0.20 -0.21 19 1 -0.15 0.26 0.07 0.00 0.09 0.00 -0.21 0.08 -0.10 16 17 18 A A A Frequencies -- 742.8811 798.4019 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7451 50.0078 8.1640 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 2 6 0.07 0.06 0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 3 1 0.01 -0.06 0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 4 6 -0.01 -0.04 0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 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 6 -0.05 -0.02 -0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 8 1 0.14 0.11 -0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 9 1 0.07 -0.15 0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 10 1 -0.02 -0.01 0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 12 8 -0.06 0.01 -0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 13 16 -0.09 0.10 -0.06 0.00 0.01 0.01 -0.01 0.01 0.00 14 6 0.20 -0.37 0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 15 1 0.20 -0.39 0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 16 1 0.25 -0.05 0.16 0.04 0.15 0.00 0.09 0.19 -0.03 17 6 -0.02 0.00 0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 18 1 -0.02 -0.02 -0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 19 1 -0.13 0.08 -0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 19 20 21 A A A Frequencies -- 862.7707 881.2998 902.3465 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8161 5.0139 11.7191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.08 -0.01 -0.10 -0.04 0.02 0.00 0.07 2 6 -0.02 -0.03 -0.01 0.06 0.07 0.00 -0.02 0.00 -0.02 3 1 0.01 -0.02 0.19 0.23 -0.17 0.21 0.06 -0.03 0.54 4 6 -0.01 -0.01 -0.03 0.06 -0.14 -0.06 -0.03 0.01 -0.09 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 6 -0.03 0.02 0.02 0.09 -0.02 -0.02 -0.03 0.02 -0.06 8 1 -0.11 -0.04 -0.25 0.18 0.15 -0.27 -0.11 -0.01 -0.53 9 1 -0.03 0.07 -0.35 0.03 -0.07 -0.20 -0.04 0.05 -0.24 10 1 -0.05 0.03 -0.15 0.18 0.09 0.04 0.01 -0.03 0.41 11 8 0.04 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 12 8 0.01 0.00 0.01 -0.02 -0.02 -0.01 0.01 -0.01 0.01 13 16 -0.03 -0.01 -0.04 0.02 -0.02 0.00 0.00 0.00 0.01 14 6 0.05 0.09 0.17 -0.22 -0.02 0.06 0.04 -0.01 -0.06 15 1 0.07 0.29 -0.49 -0.42 0.06 -0.17 0.11 -0.07 0.13 16 1 0.21 -0.51 0.11 -0.24 -0.27 0.02 -0.08 0.19 -0.05 17 6 0.01 -0.02 0.02 -0.08 0.15 0.02 0.03 0.02 -0.04 18 1 0.08 -0.05 -0.07 -0.30 0.19 0.10 -0.09 0.07 0.13 19 1 0.03 0.07 0.03 -0.10 0.00 0.01 0.09 -0.18 0.00 22 23 24 A A A Frequencies -- 949.1266 971.5984 984.8530 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7462 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.05 0.00 -0.01 0.00 0.00 0.01 0.02 2 6 -0.01 -0.01 -0.04 0.01 0.01 0.11 -0.01 0.00 -0.05 3 1 0.03 -0.02 0.47 0.07 -0.03 0.35 0.02 -0.02 0.28 4 6 0.00 0.02 -0.11 -0.02 0.00 -0.08 -0.01 0.01 -0.08 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 6 0.01 -0.02 0.05 0.01 0.01 0.09 0.02 -0.02 0.14 8 1 0.08 0.01 0.38 0.01 -0.06 0.40 -0.04 0.03 -0.40 9 1 -0.03 -0.02 -0.46 -0.04 0.07 0.03 0.08 -0.06 0.57 10 1 -0.03 0.00 -0.24 -0.05 0.05 -0.43 -0.07 0.03 -0.55 11 8 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 12 8 0.01 0.02 -0.02 -0.02 -0.03 0.02 0.01 0.01 -0.01 13 16 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 -0.01 15 1 0.08 -0.05 0.08 0.01 0.01 -0.02 0.04 -0.01 0.02 16 1 -0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 0.03 -0.02 17 6 -0.05 -0.06 0.07 0.08 0.08 -0.10 -0.03 -0.02 0.03 18 1 0.20 -0.16 -0.23 -0.24 0.21 0.33 0.07 -0.06 -0.10 19 1 -0.13 0.33 0.02 0.13 -0.46 -0.05 -0.03 0.14 0.02 25 26 27 A A A Frequencies -- 1048.1963 1067.9889 1084.6596 Red. masses -- 1.8463 6.4591 2.4135 Frc consts -- 1.1952 4.3407 1.6729 IR Inten -- 79.4017 150.8195 78.6169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.06 -0.08 0.10 0.02 0.02 0.00 -0.06 2 6 -0.04 -0.06 0.01 -0.07 -0.11 -0.02 0.02 0.06 0.04 3 1 -0.09 -0.02 -0.08 -0.21 0.00 0.04 0.11 -0.05 -0.07 4 6 0.08 -0.04 0.01 0.11 -0.03 -0.02 -0.03 -0.05 0.01 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 6 -0.03 -0.06 -0.01 -0.03 -0.11 -0.01 0.02 0.03 0.00 8 1 -0.15 0.01 -0.02 -0.24 0.06 0.00 0.08 -0.03 0.01 9 1 0.03 -0.05 0.00 0.11 -0.21 -0.03 -0.03 0.11 0.02 10 1 0.13 0.15 0.00 0.19 0.19 0.00 0.00 0.00 -0.01 11 8 -0.09 0.00 0.07 0.33 0.00 -0.29 0.05 0.00 -0.05 12 8 -0.04 -0.03 -0.02 -0.04 -0.04 -0.01 0.13 0.08 0.09 13 16 0.05 0.01 -0.03 -0.15 0.00 0.15 -0.03 0.00 0.03 14 6 -0.01 0.02 0.03 -0.04 0.01 -0.03 -0.03 0.01 0.03 15 1 0.60 -0.03 0.04 0.21 -0.03 0.10 0.52 -0.04 0.06 16 1 -0.65 -0.06 -0.12 -0.10 0.11 -0.03 -0.59 -0.06 -0.11 17 6 0.06 0.04 0.02 0.03 0.06 0.01 -0.16 -0.10 -0.14 18 1 0.10 0.04 0.15 0.36 0.05 0.34 -0.33 -0.05 -0.23 19 1 -0.09 -0.09 -0.04 -0.29 -0.03 -0.12 0.21 -0.01 0.04 28 29 30 A A A Frequencies -- 1104.0493 1131.3830 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1128 20.6053 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 2 6 0.07 0.07 -0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 3 1 0.43 -0.02 -0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 4 6 -0.08 0.03 0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 5 6 -0.09 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 6 0.02 0.11 0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 8 1 0.39 -0.06 -0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 9 1 -0.12 0.14 0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 10 1 -0.15 -0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 11 8 0.05 0.00 -0.05 -0.02 0.00 0.02 0.00 0.00 0.00 12 8 -0.10 -0.04 -0.09 0.04 -0.01 0.09 0.01 0.01 0.00 13 16 -0.02 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.04 0.03 0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 15 1 0.33 0.01 -0.03 0.01 0.01 -0.01 -0.03 -0.01 0.03 16 1 -0.50 0.01 -0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 17 6 0.12 0.04 0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 18 1 0.21 -0.02 0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 19 1 -0.09 0.10 0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 31 32 33 A A A Frequencies -- 1156.8453 1199.9595 1236.7805 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8604 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 2 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 3 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 4 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 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 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 8 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 9 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 10 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 14 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 15 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 16 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 17 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 18 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 19 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 34 35 36 A A A Frequencies -- 1245.9273 1265.1451 1268.5965 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8428 18.3198 26.1509 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.02 0.01 -0.02 0.00 0.01 0.01 0.00 2 6 -0.08 0.02 0.02 -0.03 0.02 0.02 -0.01 0.02 0.01 3 1 0.07 -0.01 -0.01 -0.17 0.00 0.03 0.01 -0.02 0.00 4 6 0.08 -0.01 -0.01 -0.02 -0.02 0.00 -0.01 -0.02 0.00 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 6 -0.04 -0.01 0.00 0.04 0.02 0.00 0.02 0.01 0.00 8 1 0.29 -0.04 -0.04 0.13 0.01 0.00 -0.04 0.02 0.00 9 1 0.00 0.00 0.00 0.12 -0.20 -0.02 0.07 -0.12 -0.02 10 1 -0.34 -0.42 0.01 0.05 0.03 0.00 0.02 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 14 6 0.02 0.00 0.00 -0.05 -0.01 0.01 -0.04 -0.02 0.01 15 1 -0.45 -0.04 0.21 0.28 0.01 -0.09 0.14 0.01 -0.10 16 1 -0.31 -0.26 -0.09 0.18 0.11 0.06 0.10 0.13 0.04 17 6 -0.01 -0.01 -0.02 -0.05 -0.01 -0.04 -0.04 0.06 0.03 18 1 0.27 -0.05 0.05 0.40 0.03 0.47 0.44 -0.17 -0.48 19 1 0.27 -0.11 0.10 0.50 0.26 0.21 0.05 -0.67 0.03 37 38 39 A A A Frequencies -- 1272.8688 1294.1250 1354.1259 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7648 1.5493 4.4762 IR Inten -- 24.4454 39.6195 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 0.00 -0.05 0.00 0.00 0.25 0.04 -0.04 2 6 -0.05 0.16 0.01 0.09 -0.03 0.00 0.20 -0.03 -0.02 3 1 0.65 -0.12 -0.09 0.34 -0.01 -0.04 -0.44 0.15 0.07 4 6 0.00 -0.06 0.00 -0.05 0.03 0.01 0.14 0.09 -0.01 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 6 0.00 -0.02 0.00 -0.02 -0.03 0.00 -0.12 0.15 0.02 8 1 -0.63 0.05 0.08 -0.39 0.04 0.05 -0.47 -0.08 0.05 9 1 0.05 -0.08 -0.01 -0.17 0.33 0.04 -0.22 0.09 0.03 10 1 -0.01 -0.04 0.00 0.21 0.28 -0.01 -0.34 -0.17 0.03 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 8 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.02 -0.01 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 -0.09 -0.06 0.01 0.10 0.02 -0.01 -0.20 -0.07 0.02 15 1 -0.07 0.00 -0.10 -0.30 0.01 0.08 0.17 -0.05 -0.03 16 1 0.05 0.14 0.04 -0.19 -0.09 -0.07 0.05 0.03 0.05 17 6 0.09 -0.09 0.00 -0.12 0.05 -0.02 -0.09 0.06 0.02 18 1 0.03 -0.03 0.08 0.40 -0.02 0.16 0.07 0.03 0.07 19 1 -0.01 0.14 -0.03 0.27 -0.01 0.13 -0.01 0.09 0.03 40 41 42 A A A Frequencies -- 1490.2004 1532.3523 1638.8131 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7093 38.8997 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.11 0.04 0.25 0.20 -0.03 0.13 -0.47 -0.05 2 6 0.26 0.04 -0.03 0.16 -0.23 -0.03 0.04 0.38 0.02 3 1 -0.04 -0.15 0.00 0.49 -0.01 -0.06 0.03 0.08 0.00 4 6 -0.04 -0.18 -0.01 -0.21 0.07 0.03 -0.13 0.19 0.03 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 6 0.24 0.13 -0.02 0.01 -0.19 -0.01 -0.06 -0.33 -0.01 8 1 0.04 -0.16 -0.01 0.46 -0.10 -0.06 -0.10 -0.09 0.00 9 1 0.13 -0.52 -0.05 0.16 -0.15 -0.03 0.06 -0.12 -0.02 10 1 -0.23 -0.47 0.00 0.20 0.13 -0.02 0.11 0.02 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.08 0.00 -0.01 -0.09 -0.06 0.01 -0.01 0.03 0.01 15 1 -0.12 0.01 0.00 -0.13 -0.03 0.03 0.23 -0.01 -0.04 16 1 0.01 0.04 0.00 -0.08 -0.01 -0.02 0.03 -0.04 0.01 17 6 -0.07 0.02 0.01 -0.04 0.06 0.02 0.00 -0.03 0.00 18 1 0.07 -0.01 0.04 -0.15 0.05 0.03 0.17 -0.03 -0.02 19 1 -0.02 0.08 0.00 -0.08 0.06 -0.03 0.04 0.00 0.02 43 44 45 A A A Frequencies -- 1649.9502 2652.9849 2655.3723 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7453 87.7286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.47 0.03 -0.06 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 6 -0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.01 -0.01 0.01 -0.04 -0.07 0.00 -0.02 -0.03 15 1 0.00 0.00 -0.02 0.04 0.51 0.15 0.02 0.23 0.07 16 1 0.04 0.02 0.03 -0.16 -0.08 0.72 -0.07 -0.03 0.31 17 6 -0.03 0.00 0.01 -0.01 -0.02 0.03 0.03 0.04 -0.06 18 1 0.12 -0.02 0.01 0.04 0.22 -0.04 -0.09 -0.52 0.10 19 1 -0.02 0.07 -0.02 0.12 -0.01 -0.30 -0.28 0.01 0.68 46 47 48 A A A Frequencies -- 2720.0085 2734.2795 2747.4324 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5089 89.7787 13.9359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 -0.12 -0.01 0.04 0.34 0.02 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 8 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 0.02 9 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 0.04 10 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.06 0.02 0.00 0.00 0.00 15 1 0.00 0.06 0.02 0.04 0.74 0.27 0.00 0.05 0.02 16 1 0.01 0.00 -0.04 0.12 0.03 -0.57 0.01 0.00 -0.03 17 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 0.76 -0.19 -0.01 -0.05 0.01 0.01 0.03 -0.01 19 1 -0.23 -0.03 0.54 0.02 0.00 -0.04 -0.01 0.00 0.02 49 50 51 A A A Frequencies -- 2752.1063 2757.7927 2766.7612 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7522 213.3222 135.8300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 4 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 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 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 8 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 9 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 10 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 16 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066572620.916903181.08948 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 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) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09782 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 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 0.643986D-46 -46.191124 -106.358993 Total V=0 0.153439D+17 16.185937 37.269497 Vib (Bot) 0.843714D-60 -60.073805 -138.325048 Vib (Bot) 1 0.448363D+01 0.651630 1.500433 Vib (Bot) 2 0.176832D+01 0.247561 0.570030 Vib (Bot) 3 0.137953D+01 0.139732 0.321745 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337850 Vib (Bot) 6 0.642528D+00 -0.192108 -0.442345 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645158 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906886 Vib (Bot) 10 0.386158D+00 -0.413235 -0.951508 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278843D+00 -0.554640 -1.277105 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201028D+03 2.303256 5.303442 Vib (V=0) 1 0.501142D+01 0.699961 1.611720 Vib (V=0) 2 0.233765D+01 0.368779 0.849146 Vib (V=0) 3 0.196735D+01 0.293881 0.676686 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273191 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133377 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016644 0.000002914 0.000000439 2 6 -0.000018382 -0.000005413 0.000004680 3 1 -0.000003165 -0.000001972 -0.000003302 4 6 0.000023147 -0.000008443 0.000000184 5 6 0.000023578 0.000006245 -0.000000437 6 6 0.000003611 0.000021109 0.000001081 7 6 -0.000007423 -0.000020651 -0.000001936 8 1 -0.000001761 0.000003215 -0.000001994 9 1 0.000002119 -0.000002463 -0.000000668 10 1 0.000003472 0.000000953 0.000001833 11 8 0.000011468 0.000000075 -0.000012450 12 8 -0.000007974 0.000002889 0.000004749 13 16 -0.000015633 0.000008214 0.000009612 14 6 0.000012714 -0.000008802 0.000002801 15 1 -0.000002795 -0.000001415 0.000002062 16 1 -0.000005378 -0.000000010 -0.000000523 17 6 0.000005853 0.000000863 -0.000014783 18 1 -0.000002092 0.000001280 0.000000006 19 1 -0.000004715 0.000001411 0.000008649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023578 RMS 0.000008711 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025033 RMS 0.000005016 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 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010409 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R2 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R3 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R4 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R5 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R6 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R7 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R8 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R9 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R10 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R11 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 R14 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R15 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R16 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R17 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R18 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R19 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R20 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 A1 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A2 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A3 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A4 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A5 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A6 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A7 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A8 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A9 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A10 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A11 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A12 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A13 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A14 2.09518 0.00000 0.00000 0.00005 0.00005 2.09523 A15 2.09533 0.00000 0.00000 -0.00005 -0.00005 2.09528 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A18 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A19 2.08408 0.00000 0.00000 0.00005 0.00005 2.08414 A20 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A21 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A22 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A23 1.98117 0.00000 0.00000 0.00000 0.00000 1.98117 A24 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A25 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A26 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A27 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A28 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A29 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A30 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A31 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A32 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A33 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A34 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 D1 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D2 3.08801 0.00000 0.00000 0.00004 0.00004 3.08805 D3 3.09590 0.00000 0.00000 -0.00003 -0.00003 3.09587 D4 -0.08472 0.00000 0.00000 0.00002 0.00002 -0.08471 D5 -3.13344 0.00000 0.00000 0.00012 0.00012 -3.13333 D6 0.01694 0.00000 0.00000 0.00006 0.00006 0.01700 D7 0.03915 0.00000 0.00000 0.00014 0.00014 0.03930 D8 -3.09365 0.00000 0.00000 0.00009 0.00009 -3.09356 D9 0.70810 0.00000 0.00000 -0.00011 -0.00011 0.70799 D10 2.83640 0.00000 0.00000 -0.00008 -0.00008 2.83632 D11 -1.41795 0.00000 0.00000 -0.00004 -0.00004 -1.41800 D12 -2.46489 0.00000 0.00000 -0.00014 -0.00014 -2.46502 D13 -0.33659 0.00000 0.00000 -0.00010 -0.00010 -0.33669 D14 1.69225 0.00000 0.00000 -0.00007 -0.00007 1.69218 D15 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D16 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D17 -3.10242 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D18 0.03698 0.00000 0.00000 -0.00013 -0.00013 0.03685 D19 -0.84011 0.00000 0.00000 0.00014 0.00014 -0.83997 D20 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D21 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D22 2.26218 0.00000 0.00000 0.00019 0.00019 2.26237 D23 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D24 -1.89261 0.00000 0.00000 0.00019 0.00019 -1.89243 D25 -0.00430 0.00000 0.00000 -0.00006 -0.00006 -0.00436 D26 3.13583 0.00000 0.00000 -0.00009 -0.00009 3.13574 D27 -3.13712 0.00000 0.00000 -0.00012 -0.00012 -3.13724 D28 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 D29 0.01324 0.00000 0.00000 0.00005 0.00005 0.01328 D30 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D31 -3.12616 0.00000 0.00000 0.00007 0.00007 -3.12609 D32 0.00951 0.00000 0.00000 0.00006 0.00006 0.00957 D33 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D34 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D35 3.13662 0.00000 0.00000 0.00003 0.00003 3.13665 D36 -0.00351 0.00000 0.00000 0.00006 0.00006 -0.00345 D37 1.43317 0.00000 0.00000 0.00019 0.00019 1.43336 D38 -0.46584 0.00000 0.00000 0.00017 0.00017 -0.46567 D39 1.10396 0.00000 0.00000 -0.00026 -0.00026 1.10369 D40 -3.07642 0.00000 0.00000 -0.00022 -0.00022 -3.07664 D41 -1.05413 0.00000 0.00000 -0.00027 -0.00027 -1.05441 D42 -2.39850 0.00000 0.00000 -0.00001 -0.00001 -2.39850 D43 1.70708 0.00000 0.00000 -0.00007 -0.00007 1.70701 D44 -0.25972 0.00000 0.00000 0.00000 0.00000 -0.25973 D45 -0.41588 0.00000 0.00000 0.00001 0.00001 -0.41588 D46 -2.59350 0.00000 0.00000 -0.00005 -0.00005 -2.59355 D47 1.72289 0.00000 0.00000 0.00001 0.00001 1.72290 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000333 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-7.528237D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4086 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4054 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4836 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,17) 1.5023 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0884 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3956 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3995 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,13) 1.465 -DE/DX = 0.0 ! ! R14 R(12,13) 1.6792 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4328 -DE/DX = 0.0 ! ! R16 R(13,14) 1.8414 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1059 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1129 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1088 -DE/DX = 0.0 ! ! R20 R(17,19) 1.107 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.3052 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.5438 -DE/DX = 0.0 ! ! A3 A(4,1,14) 120.1269 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.0405 -DE/DX = 0.0 ! ! A5 A(1,2,17) 119.2046 -DE/DX = 0.0 ! ! A6 A(5,2,17) 120.7165 -DE/DX = 0.0 ! ! A7 A(1,4,3) 119.962 -DE/DX = 0.0 ! ! A8 A(1,4,7) 120.2978 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.7383 -DE/DX = 0.0 ! ! A10 A(2,5,6) 120.2311 -DE/DX = 0.0 ! ! A11 A(2,5,8) 119.9422 -DE/DX = 0.0 ! ! A12 A(6,5,8) 119.8266 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.9005 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.0448 -DE/DX = 0.0 ! ! A15 A(7,6,9) 120.0538 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.2149 -DE/DX = 0.0 ! ! A17 A(4,7,10) 119.8736 -DE/DX = 0.0 ! ! A18 A(6,7,10) 119.9115 -DE/DX = 0.0 ! ! A19 A(13,12,17) 119.409 -DE/DX = 0.0 ! ! A20 A(11,13,12) 109.5521 -DE/DX = 0.0 ! ! A21 A(11,13,14) 103.24 -DE/DX = 0.0 ! ! A22 A(12,13,14) 101.781 -DE/DX = 0.0 ! ! A23 A(1,14,13) 113.5125 -DE/DX = 0.0 ! ! A24 A(1,14,15) 112.4028 -DE/DX = 0.0 ! ! A25 A(1,14,16) 109.9 -DE/DX = 0.0 ! ! A26 A(13,14,15) 107.2465 -DE/DX = 0.0 ! ! A27 A(13,14,16) 108.5863 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.7547 -DE/DX = 0.0 ! ! A29 A(2,17,12) 108.917 -DE/DX = 0.0 ! ! A30 A(2,17,18) 113.3231 -DE/DX = 0.0 ! ! A31 A(2,17,19) 112.5737 -DE/DX = 0.0 ! ! A32 A(12,17,18) 102.8278 -DE/DX = 0.0 ! ! A33 A(12,17,19) 109.7409 -DE/DX = 0.0 ! ! A34 A(18,17,19) 108.9913 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.834 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) 176.9298 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) 177.3821 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) -4.8542 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -179.533 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 0.9705 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) 2.2434 -DE/DX = 0.0 ! ! D8 D(14,1,4,7) -177.2531 -DE/DX = 0.0 ! ! D9 D(2,1,14,13) 40.571 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 162.5137 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -81.2427 -DE/DX = 0.0 ! ! D12 D(4,1,14,13) -141.2276 -DE/DX = 0.0 ! ! D13 D(4,1,14,15) -19.2849 -DE/DX = 0.0 ! ! D14 D(4,1,14,16) 96.9587 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -0.0264 -DE/DX = 0.0 ! ! D16 D(1,2,5,8) 179.848 -DE/DX = 0.0 ! ! D17 D(17,2,5,6) -177.7558 -DE/DX = 0.0 ! ! D18 D(17,2,5,8) 2.1186 -DE/DX = 0.0 ! ! D19 D(1,2,17,12) -48.1348 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) -161.9219 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) 73.8132 -DE/DX = 0.0 ! ! D22 D(5,2,17,12) 129.6134 -DE/DX = 0.0 ! ! D23 D(5,2,17,18) 15.8263 -DE/DX = 0.0 ! ! D24 D(5,2,17,19) -108.4387 -DE/DX = 0.0 ! ! D25 D(1,4,7,6) -0.2461 -DE/DX = 0.0 ! ! D26 D(1,4,7,10) 179.6701 -DE/DX = 0.0 ! ! D27 D(3,4,7,6) -179.7437 -DE/DX = 0.0 ! ! D28 D(3,4,7,10) 0.1725 -DE/DX = 0.0 ! ! D29 D(2,5,6,7) 0.7586 -DE/DX = 0.0 ! ! D30 D(2,5,6,9) -179.5803 -DE/DX = 0.0 ! ! D31 D(8,5,6,7) -179.1159 -DE/DX = 0.0 ! ! D32 D(8,5,6,9) 0.5452 -DE/DX = 0.0 ! ! D33 D(5,6,7,4) -0.6237 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.4602 -DE/DX = 0.0 ! ! D35 D(9,6,7,4) 179.7153 -DE/DX = 0.0 ! ! D36 D(9,6,7,10) -0.2009 -DE/DX = 0.0 ! ! D37 D(17,12,13,11) 82.1144 -DE/DX = 0.0 ! ! D38 D(17,12,13,14) -26.6904 -DE/DX = 0.0 ! ! D39 D(13,12,17,2) 63.2521 -DE/DX = 0.0 ! ! D40 D(13,12,17,18) -176.2658 -DE/DX = 0.0 ! ! D41 D(13,12,17,19) -60.3974 -DE/DX = 0.0 ! ! D42 D(11,13,14,1) -137.4237 -DE/DX = 0.0 ! ! D43 D(11,13,14,15) 97.8083 -DE/DX = 0.0 ! ! D44 D(11,13,14,16) -14.8811 -DE/DX = 0.0 ! ! D45 D(12,13,14,1) -23.8284 -DE/DX = 0.0 ! ! D46 D(12,13,14,15) -148.5964 -DE/DX = 0.0 ! ! D47 D(12,13,14,16) 98.7141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RPM6|ZDO|C8H8O2S1|RS5215|20-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.62801486,-0.6785210095,0.2154699731|C,0.85 73403806,0.7112468299,0.2111719704|H,1.5442620349,-2.6304921355,0.0210 324427|C,1.7104464998,-1.5549086754,0.0272437893|C,2.1559277948,1.2071 681897,0.0381689198|C,3.2274706186,0.3281433229,-0.1299982432|C,3.0016 393398,-1.0529350405,-0.1416770934|H,2.3311317261,2.2824694563,0.03262 79859|H,4.2362073379,0.7166362129,-0.2573515352|H,3.8363204715,-1.7386 411708,-0.2816783641|O,-3.111036259,-0.1741739499,0.6314769803|O,-1.33 53028751,1.2430005694,-0.5729593892|S,-2.0614532006,-0.2595672613,-0.3 869819301|C,-0.7333149557,-1.2173079768,0.4553998929|H,-0.8329167673,- 2.2701949861,0.1320985325|H,-0.9467697619,-1.234752611,1.5475305934|C, -0.3102957632,1.6472444529,0.3429061615|H,-0.082440416,2.6820099295,0. 016278671|H,-0.7181050651,1.6757688535,1.3716766424||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.0789678|RMSD=1.535e-009|RMSF=8.711e-006|ZeroPo int=0.135612|Thermal=0.1450008|Dipole=1.5401847,-0.4383755,-0.3393182| DipoleDeriv=0.5155647,0.1281615,-0.0333229,0.363183,-0.0230151,-0.0223 247,-0.13557,-0.0132857,0.1384691,-0.2272525,-0.0234773,-0.0204643,-0. 2135442,-0.0849821,0.0265128,0.0193834,-0.034359,-0.1258531,0.0877253, 0.0175728,0.0120592,-0.0103656,0.2944079,-0.0008033,0.0093483,0.001555 9,0.1606215,-0.3059925,-0.1225941,-0.0211237,0.0173907,-0.2773116,-0.0 0342,0.0198194,0.0170122,-0.2315792,-0.0128939,-0.0687745,-0.0297326,- 0.0019796,-0.1896026,0.0068772,-0.029308,0.0146172,-0.1144845,-0.33436 78,0.0035708,0.0169581,0.0204762,-0.2650355,-0.0178969,0.0227408,0.002 5143,-0.1918287,-0.1717402,0.1290664,0.0184697,0.0431136,-0.0352239,0. 0070818,0.0168376,-0.0198213,-0.1061268,0.0945884,0.0472287,0.0083891, 0.0658308,0.2787303,-0.0004303,0.0062245,-0.0020236,0.146998,0.3113685 ,0.069646,-0.0150504,0.0899158,0.1108233,-0.0117857,-0.0184969,-0.0129 956,0.1602542,0.2297319,-0.107764,-0.0134488,-0.1283539,0.1665645,0.01 58159,-0.0186423,0.0144964,0.1496282,-1.1319791,-0.147246,-0.1421808,0 .0839014,-0.5883344,-0.0127433,0.7709817,0.1028564,-0.7311737,-1.00961 98,-0.3013881,0.0336849,-0.1806447,-0.6929673,0.1021277,-0.2985933,-0. 2433464,-0.5785559,2.0853539,0.3275956,0.0262769,0.0360457,1.383863,-0 .1568013,-0.5130826,-0.1364142,1.2937476,-0.9890405,0.0915028,0.076392 3,-0.0826484,-0.6782265,-0.0153837,-0.0778438,0.209557,-0.79571,0.1409 049,0.0403954,-0.0087062,-0.0136213,0.3016248,-0.004377,-0.0490214,0.0 080763,0.1996897,0.1195769,0.0317865,-0.0363128,0.0482777,0.1947545,0. 0027744,0.0117764,-0.0719035,0.3090913,0.5315308,-0.0551021,0.201076,- 0.1303252,-0.260047,0.0948699,0.3929725,0.1947232,0.0333192,0.0296861, -0.0644019,-0.0301582,-0.0007026,0.2401422,-0.0225102,-0.0685879,-0.09 83018,0.1189599,0.036833,0.0041028,-0.0427688,-0.0060155,0.1237655,0.0 124196,-0.0609675,0.0671255,0.1645554|Polar=141.8555778,1.5102543,102. 5213614,-10.321007,-2.7593297,39.0586953|HyperPolar=269.2625492,64.742 2689,-43.7573534,-77.6158599,-142.5156658,49.8259662,0.6273016,56.3016 443,26.1972292,-7.419512|PG=C01 [X(C8H8O2S1)]|NImag=0||0.67337989,0.01 081028,0.66355380,-0.08590442,0.00536548,0.17714311,-0.09377125,0.0249 8132,0.00627349,0.68539148,-0.09042537,-0.29336676,0.00763993,-0.00048 644,0.65878720,0.00269584,-0.00850674,-0.06569097,-0.06053115,0.004922 65,0.17099113,-0.00041301,0.02518182,0.00166199,-0.00190909,0.00099906 ,0.00106692,0.05974905,0.01148151,-0.03162111,-0.00298196,0.00145418,- 0.00123107,-0.00042477,0.03283193,0.26786274,0.00102925,-0.00447763,0. 00562721,0.00105687,-0.00054892,0.00501593,-0.00433213,0.00233443,0.02 381982,-0.20898646,0.04321773,0.02205227,0.07410771,0.11198409,-0.0073 7839,-0.03825069,-0.02759543,-0.00093707,0.64964628,0.16426699,-0.1806 7876,-0.02783843,0.01068371,-0.06431439,-0.00302032,-0.02757671,-0.215 34063,-0.00104779,0.00854929,0.60583880,0.02555667,-0.01166784,-0.0686 2245,-0.00992248,-0.01688524,0.00621091,-0.00122935,-0.00096181,-0.041 13664,-0.07439750,0.01344863,0.15097495,0.02299460,-0.14355856,-0.0064 5282,-0.27768408,-0.01774859,0.02927131,0.00020350,0.00031476,0.000173 60,-0.11151055,0.01545531,0.01621848,0.64766820,-0.03944029,-0.0139684 7,0.00596245,-0.13935651,-0.12270624,0.01857043,0.00012948,0.00059408, 0.00001767,0.01753319,-0.01087581,-0.00284515,-0.01473700,0.61481960,- 0.00392118,0.01997779,0.00592715,0.02593703,0.00183341,-0.06708675,0.0 0000761,0.00001555,0.00006157,0.01611466,-0.00276394,-0.00521235,-0.06 907212,0.01056117,0.15119564,-0.02052522,0.03550502,0.00312080,-0.0867 4355,-0.02182756,0.01222995,-0.00279937,-0.00116215,0.00106449,0.02295 643,-0.04123231,-0.00360862,-0.23164743,0.17660796,0.02720687,0.613174 49,0.03822928,-0.10129363,-0.00884581,0.08536586,0.09273038,-0.0106247 8,-0.00070027,0.00022820,0.00012849,-0.14890130,-0.01704344,0.02081856 ,0.04532406,-0.18639511,-0.00812901,-0.01413359,0.64788960,0.00323103, -0.00697534,-0.00398371,0.01500556,0.00456300,0.00332743,0.00116620,-0 .00000725,0.00532809,-0.00579752,0.00498629,0.00743730,0.02424287,-0.0 2714081,-0.06860834,-0.06479425,0.01701597,0.14998911,-0.08750589,0.08 082460,0.01639391,-0.05104950,-0.05044810,0.00616189,-0.01396989,-0.01 714749,0.00214830,-0.29406899,-0.14184711,0.02806458,0.07601507,0.0104 3639,-0.00996878,-0.10154320,0.03054858,0.00534807,0.62530155,-0.02645 944,0.09494847,0.00658790,-0.05451872,-0.07149497,0.00632909,-0.030962 74,-0.02023417,0.00356840,-0.01125702,-0.12560953,-0.00041053,0.119045 91,-0.06982743,-0.01877922,-0.10180622,-0.31080946,0.00550855,0.025745 81,0.63706137,0.01283646,-0.00954794,0.00245131,0.00534739,0.00551525, -0.00376038,0.00193261,0.00173986,0.00533738,0.03174678,0.01872934,-0. 06819545,-0.00686451,-0.00350552,0.00706931,0.00220221,-0.01277787,-0. 06613532,-0.06768146,0.01205935,0.15232606,-0.00256587,-0.00027734,0.0 0116708,-0.01430331,-0.03097480,0.00234791,-0.00001971,-0.00003751,-0. 00011247,0.00018224,0.00001539,-0.00002635,-0.03896226,-0.02970805,-0. 00104357,-0.00039273,0.02454594,0.00132467,-0.00200094,0.00136209,0.00 108700,0.06038683,-0.00135858,-0.00039732,0.00009053,-0.01668347,-0.01 861205,0.00174787,-0.00003344,-0.00023629,0.00001103,0.00026835,0.0006 6392,-0.00002336,-0.02935521,-0.21401008,0.00120432,0.01021089,-0.0330 2750,-0.00223268,0.00158368,-0.00105551,-0.00035168,0.03479392,0.26625 243,0.00116243,-0.00028718,0.00520663,0.00300435,0.00400051,0.00547737 ,-0.00012497,0.00001880,-0.00082632,-0.00031965,0.00006265,0.00012795, -0.00175471,0.00120765,-0.04167082,0.00129137,-0.00444592,0.00552719,0 .00124543,-0.00012150,0.00534156,-0.00447837,-0.00049661,0.02400938,-0 .00000088,-0.00023846,0.00016439,-0.00125291,0.00204185,0.00094649,-0. 00002620,-0.00014169,-0.00003487,0.00041562,-0.00034859,0.00063386,-0. 03826940,0.00254143,0.00600702,-0.19350022,-0.06138897,0.01916174,-0.0 0952584,-0.01558411,0.00157424,-0.00009260,0.00065881,-0.00013626,0.24 156027,-0.00000827,0.00003038,0.00004638,0.00136060,-0.00130133,-0.000 30585,-0.00045572,-0.00015764,0.00007171,-0.00006032,-0.00315719,-0.00 025510,0.01684454,0.00497051,-0.00241539,-0.06133129,-0.05780525,0.007 93942,-0.02988032,-0.02405264,0.00322618,0.00095986,0.00026008,-0.0000 8498,0.07248217,0.08168784,0.00011338,0.00009477,0.00025276,0.00099193 ,-0.00047595,0.00530919,-0.00006254,0.00001802,-0.00027314,0.00067665, -0.00022316,0.00507833,0.00636774,-0.00034761,0.00449130,0.01909694,0. 00791638,-0.04378354,0.00118212,0.00125625,0.00536826,-0.00014301,-0.0 0004501,-0.00125673,-0.02779743,-0.00823038,0.02700430,-0.00236637,-0. 00171052,0.00109097,0.00046385,-0.00005357,-0.00010351,-0.00056106,-0. 00037900,-0.00012341,-0.03959203,0.01221955,0.00679409,-0.00012013,-0. 00065409,0.00080253,0.00273640,0.00627847,0.00060743,-0.14277218,0.089 36724,0.01708600,0.00014286,0.00004715,-0.00007114,0.00082103,-0.00039 406,-0.00029647,0.18173227,-0.00071924,-0.00041958,-0.00007565,-0.0002 9965,0.00024679,0.00009420,-0.00069761,0.00071683,0.00016670,-0.002394 95,0.00645224,0.00035301,-0.00084517,-0.00301674,-0.00017801,0.0208692 4,-0.03588407,-0.00427653,0.08927195,-0.10754831,-0.01476022,0.0003665 6,-0.00032491,-0.00003375,-0.00009003,-0.00067810,0.00003163,-0.105129 65,0.14038900,0.00117389,0.00026804,0.00549304,-0.00012023,-0.00016920 ,0.00026767,-0.00013309,0.00011875,-0.00128878,0.00649388,-0.00170282, 0.00459238,0.00074799,-0.00015467,0.00516842,0.00107899,-0.00213109,0. 00554608,0.01700493,-0.01487232,-0.04496547,-0.00004743,-0.00000781,-0 .00036794,-0.00027531,0.00007276,-0.00113895,-0.02574541,0.01861542,0. 02789132,0.00091348,0.00297381,-0.00211572,-0.00052882,-0.00042146,-0. 00002213,0.00003161,-0.00043024,-0.00013898,-0.00120415,-0.00003320,0. 00031929,0.00014711,-0.00002561,0.00005582,-0.00057281,0.00000742,0.00 011737,-0.00025339,0.00012780,0.00020638,0.00005907,0.00026423,-0.0000 3251,0.00035824,0.00015191,-0.00008426,0.00019342,-0.00024109,-0.00007 220,0.27572985,0.00017551,-0.00110108,0.00063156,-0.00040230,0.0002202 8,0.00014992,-0.00008340,-0.00003466,0.00002097,0.00063589,0.00029055, -0.00009506,0.00010235,0.00019638,-0.00013885,-0.00003148,0.00022003,- 0.00000337,-0.00006545,-0.00016838,-0.00002586,0.00003354,-0.00009424, -0.00000007,-0.00005015,-0.00001867,0.00002383,0.00000991,0.00001246,0 .00000478,-0.02171506,0.02414729,-0.00324125,-0.00136157,0.00077007,0. 00052171,0.00070899,0.00055630,-0.00003737,0.00034585,-0.00005455,0.00 077780,-0.00032283,-0.00017806,-0.00001369,-0.00010335,0.00007725,0.00 046998,0.00012102,-0.00006072,-0.00000621,-0.00010865,-0.00007189,-0.0 0007406,-0.00020035,-0.00006023,-0.00029652,-0.00012419,0.00000576,-0. 00016564,0.00016700,0.00001898,-0.22094600,0.01296199,0.22313919,-0.00 564037,-0.00230937,0.00201951,-0.05217925,0.00780387,-0.02375382,-0.00 023684,-0.00032056,0.00000913,0.00283177,0.00012291,-0.00011564,0.0000 3960,0.00219097,-0.00098866,-0.00113582,0.00185144,0.00144068,-0.00172 927,-0.00109205,0.00011190,0.00027479,0.00055989,-0.00022947,0.0001257 5,0.00021842,0.00003867,0.00042356,-0.00030420,-0.00016244,-0.01169642 ,-0.01396945,0.01218594,0.25055957,-0.00608560,-0.00391781,0.00260348, 0.00355599,0.00928194,0.00681278,-0.00021252,0.00006431,0.00004150,0.0 0288622,0.00014200,-0.00115623,0.00287086,0.00006218,-0.00145386,-0.00 043663,0.00227942,-0.00007110,-0.00141833,-0.00133728,0.00010156,0.000 26610,-0.00023908,-0.00000041,-0.00014506,-0.00004536,0.00013288,0.000 10473,-0.00002698,0.00008310,-0.00887128,-0.00893305,0.00904081,0.1059 1381,0.20606023,-0.00186608,-0.00176436,0.00105643,-0.02301541,0.00647 490,-0.00199381,-0.00011164,-0.00015267,-0.00012579,0.00101847,0.00024 722,-0.00004625,0.00079956,0.00094865,-0.00058791,-0.00054745,0.000635 49,0.00036248,-0.00060024,-0.00040093,0.00004160,0.00010027,0.00018698 ,-0.00020289,0.00007241,0.00010927,-0.00003451,0.00016674,-0.00012708, -0.00007296,0.00961568,0.01298935,0.00618089,0.13592202,0.00495628,0.2 0096114,-0.03083975,0.00612328,-0.00651429,0.00002543,-0.00043798,0.00 067952,0.00005615,0.00073164,-0.00012294,0.00031657,-0.00130906,-0.000 67790,-0.00006398,0.00041121,0.00013576,0.00104411,0.00011850,-0.00020 447,0.00015707,-0.00019388,0.00030705,0.00000274,-0.00062539,-0.000087 00,-0.00070889,-0.00029840,0.00006227,-0.00048667,0.00045031,0.0001125 5,-0.23334577,0.01947427,0.20149105,-0.05217109,-0.04933541,-0.0094743 8,0.41226750,0.01264186,0.00742836,-0.00372848,0.00448178,-0.00186648, 0.00103638,0.00052459,0.00006284,-0.00002187,-0.00479591,-0.00081376,0 .00162467,-0.00123351,-0.00107993,0.00119835,0.00047206,-0.00244216,-0 .00026074,0.00164300,0.00167212,-0.00007162,-0.00028183,0.00017898,-0. 00007442,0.00023631,0.00003843,-0.00016121,-0.00022621,0.00003751,-0.0 0006749,0.01670134,-0.01656359,-0.02273057,-0.05062311,-0.11167172,0.0 0858432,0.01887533,0.22662557,-0.00502442,0.00092343,0.00156999,-0.001 08330,-0.00085626,-0.00056537,-0.00001079,-0.00023351,0.00029203,0.000 71864,0.00058591,-0.00052206,0.00030446,0.00049971,-0.00035221,-0.0004 0194,0.00029164,0.00002747,-0.00005708,-0.00035693,0.00003678,0.000194 93,0.00008441,0.00013791,0.00016932,0.00007504,0.00008718,0.00015625,- 0.00006128,0.00006291,0.19503199,-0.02289692,-0.23839254,-0.00661353,0 .01905183,-0.04428927,-0.11817596,-0.00511008,0.36294501,-0.21917303,- 0.06519794,0.02654746,-0.01365512,-0.02414311,0.00189792,-0.00102186,- 0.00012329,-0.00010377,-0.05145265,0.00238768,0.01159658,-0.00050913,- 0.00091311,0.00179231,-0.00005770,-0.00273484,-0.00002071,0.00098428,0 .00473596,0.00089265,-0.00022976,0.00047169,-0.00010218,0.00053979,0.0 0020454,-0.00031734,-0.00024955,-0.00055435,-0.00021395,-0.02920900,0. 01468467,0.00598495,0.01433220,0.00570448,0.00793030,-0.07485505,0.015 13025,-0.03606067,0.45222248,-0.07289630,-0.08307490,0.01003326,-0.031 75916,-0.02378589,0.00542447,0.00025454,-0.00099337,-0.00005690,0.0115 8165,0.00820496,-0.00198703,0.00102035,-0.00298696,-0.00006217,-0.0007 0677,0.00087867,0.00009114,0.00128767,-0.00129795,-0.00033202,-0.00054 930,-0.00007846,0.00003855,0.00021250,0.00011114,-0.00002013,0.0004137 5,0.00004180,-0.00001218,0.01415224,-0.00004466,-0.00162929,0.00623299 ,-0.02000729,0.01202983,0.01447337,-0.04491599,0.01008190,0.06617608,0 .39784170,0.02915457,0.01054537,-0.06426590,0.00243915,0.00435789,0.00 532806,0.00010443,0.00027028,-0.00196895,0.00991575,-0.00132778,0.0049 0772,0.00035474,-0.00084327,0.00487373,0.00048756,0.00035580,0.0000882 6,0.00023631,-0.00059831,0.00510012,-0.00015590,0.00000978,-0.00043913 ,-0.00031319,-0.00005352,-0.00084968,-0.00003945,0.00005672,-0.0004755 7,0.01461413,-0.00507999,0.01589579,0.00240248,0.00733916,0.00746377,- 0.04198843,0.01851393,-0.07581198,-0.04671147,0.01677475,0.35410368,-0 .01068757,-0.02880315,-0.00568223,-0.00243100,-0.00089468,0.00061408,- 0.00095435,0.00038833,0.00006166,-0.00242605,-0.00078099,0.00014854,-0 .00008347,-0.00047299,0.00028001,0.00007216,-0.00000843,-0.00001367,0. 00018290,0.00004409,0.00009743,-0.00009718,-0.00006513,-0.00000167,-0. 00004785,-0.00000745,-0.00002121,-0.00000347,0.00004145,-0.00000367,-0 .00180211,-0.00052374,0.00004712,-0.00138377,0.00148288,-0.00212704,0. 00028879,0.01707110,0.00070098,-0.03511683,-0.01047269,-0.00326183,0.0 5056452,-0.01815741,-0.01879617,-0.00273707,-0.00062333,0.00005709,-0. 00006995,0.00007841,0.00050050,-0.00006886,-0.00024240,-0.00007193,-0. 00006547,0.00000716,-0.00017032,0.00007269,0.00015989,0.00004687,-0.00 001424,0.00010066,-0.00025959,0.00015492,-0.00002355,-0.00002391,-0.00 000686,-0.00008880,-0.00003569,-0.00001507,-0.00001149,0.00009345,-0.0 0000804,-0.00079984,-0.00027189,0.00213495,0.00121509,0.00009978,0.001 06611,0.01355347,-0.02296906,0.00126752,-0.01675030,-0.19739942,-0.052 38992,0.02124883,0.24312037,0.00071211,0.00206959,0.00474888,0.0007797 7,-0.00022075,0.00023163,0.00002294,-0.00008209,0.00038632,-0.00014288 ,0.00033618,-0.00011639,0.00004017,0.00018370,-0.00001940,-0.00010333, -0.00006923,-0.00000604,0.00009914,-0.00000526,-0.00008949,0.00002689, 0.00002165,0.00000240,0.00004871,0.00001645,0.00001559,0.00001614,-0.0 0000087,0.00004361,-0.00202460,0.00056886,-0.00057250,-0.00029900,0.00 183654,-0.00167469,-0.00116529,0.00736606,0.00614166,-0.00476583,-0.05 212683,-0.04717497,0.00663583,0.06057032,0.05145906,-0.01761041,-0.006 65696,0.02749170,-0.00096116,-0.00012289,0.00037514,-0.00002817,-0.000 01386,0.00035350,-0.00082400,-0.00033806,-0.00020356,0.00019378,0.0000 8446,-0.00080879,-0.00012388,0.00028010,-0.00001722,-0.00030770,-0.000 18094,-0.00069558,0.00000957,-0.00005729,0.00006138,0.00000362,-0.0000 0975,0.00013865,-0.00003238,0.00002814,0.00009069,0.00074077,-0.001254 09,0.00299791,-0.00093809,-0.00028558,-0.00010623,-0.00204811,0.007646 93,-0.02105540,-0.03650690,-0.00094893,0.03215736,0.00421845,0.0002158 1,0.00069196,0.05331110,-0.00713063,0.00266437,0.01023367,-0.00031227, -0.00089085,-0.00010348,0.00023029,0.00016051,-0.00005014,-0.00057688, -0.00030514,0.00024017,-0.00017732,0.00004720,-0.00016082,0.00013424,- 0.00028558,-0.00003116,0.00012242,0.00021102,-0.00024438,0.00001163,-0 .00001799,0.00004277,-0.00003647,-0.00001758,0.00003170,-0.00005086,0. 00003470,0.00001075,-0.00155422,-0.00033632,-0.00134004,0.00013826,-0. 00001584,-0.00084502,0.00821449,-0.00173939,0.01847742,-0.00253506,-0. 03103188,0.00158938,0.00226838,-0.00408427,-0.02011156,0.00186487,0.03 577397,0.01880960,0.00587849,-0.01205065,-0.00061841,-0.00016391,-0.00 005348,0.00004115,-0.00012037,0.00008272,-0.00023761,0.00011873,-0.000 32898,0.00027460,-0.00011643,0.00002055,-0.00022548,0.00006848,-0.0000 1105,-0.00001386,0.00001494,0.00011602,-0.00001387,0.00005017,0.000037 36,0.00008615,0.00003311,-0.00000299,0.00003394,-0.00006099,0.00002834 ,0.00210397,-0.00026524,-0.00278388,-0.00070628,-0.00158213,-0.0001669 4,-0.01509678,0.01293925,-0.01834832,0.03449683,0.00056332,-0.20314801 ,0.00245550,-0.00966550,-0.01347884,-0.04190209,-0.00796233,0.24966413 ,0.00566719,0.01828282,-0.00216174,-0.14626888,0.08212127,0.01686432,0 .00025297,0.00011791,-0.00004089,-0.00235263,-0.00080539,0.00125434,-0 .04654578,0.01309452,0.00742913,-0.00069259,-0.00465074,-0.00029550,0. 00216904,0.00168783,-0.00017197,-0.00163796,-0.00078814,0.00034847,-0. 00040042,0.00018802,0.00002736,-0.00037269,0.00028203,-0.00000498,0.00 059422,0.00138268,-0.00170893,-0.12271429,-0.02213757,-0.08928960,-0.0 1921850,-0.03655531,-0.00151682,-0.00728509,0.00118771,-0.00013166,-0. 00015706,0.00004287,-0.00049140,0.00096169,-0.00056607,0.00059952,0.43 325224,0.02282067,-0.03887354,-0.00277208,0.08794071,-0.13006545,-0.01 244744,0.00044234,-0.00029266,-0.00005126,-0.00073333,-0.00295032,-0.0 0030111,0.00519006,0.00587699,-0.00068041,-0.00140078,0.00057970,0.000 65672,-0.00047947,-0.00025081,0.00004815,-0.00081247,0.00033871,0.0002 1080,-0.00013958,0.00013309,0.00003369,0.00006983,-0.00003749,-0.00000 293,-0.00164566,0.00212930,0.00255302,-0.03453253,-0.05107013,-0.02468 145,-0.02692767,-0.03014169,-0.01793934,0.00325167,-0.00254187,0.00027 015,-0.00045754,0.00024130,-0.00034040,-0.00026570,0.00030056,0.000181 14,-0.02124864,0.46302907,0.00369101,-0.00051288,0.00367645,0.02083883 ,-0.01375707,-0.06138228,0.00007206,0.00016150,-0.00031150,-0.00067924 ,-0.00023144,0.00525086,0.00564541,-0.00250745,0.00486745,0.00137553,- 0.00055874,0.00501604,0.00076392,0.00035150,-0.00000500,-0.00022404,-0 .00008707,-0.00133867,-0.00005350,-0.00013042,-0.00032351,-0.00030509, 0.00016358,-0.00081286,0.00349405,0.00096078,-0.00422632,-0.10054932,- 0.02184694,-0.13593306,-0.00549747,-0.01684702,0.00995487,-0.00409330, 0.00089192,-0.00327163,0.00019693,-0.00027953,0.00006353,0.00055092,0. 00019648,0.00024669,-0.00468988,0.00271108,0.40692116,-0.00212346,0.00 081954,0.00042340,0.00035409,0.02250059,-0.00474346,-0.00011017,0.0000 2813,0.00001226,-0.00001647,0.00067559,0.00026750,-0.00146861,0.001593 78,0.00000163,0.00004638,-0.00029545,0.00006982,0.00016316,0.00014566, -0.00003293,-0.00074652,-0.00001288,-0.00001296,0.00001588,0.00002007, -0.00000958,0.00000487,-0.00001195,-0.00002564,-0.00052533,0.00078439, 0.00123318,-0.01572737,-0.02735201,-0.00327294,-0.00183873,-0.00265571 ,-0.00422929,0.00071588,0.00032256,0.00042706,-0.00014345,0.00006863,- 0.00008276,-0.00004918,-0.00004826,-0.00001612,-0.03830023,-0.03141443 ,0.01095721,0.05910480,0.00128906,-0.00055797,0.00007518,0.00995586,-0 .02924638,0.00586278,0.00003717,-0.00005545,0.00000621,-0.00002414,-0. 00030817,-0.00021286,0.00084231,-0.00048940,0.00000965,-0.00024302,0.0 0002050,-0.00015483,-0.00021819,0.00001342,0.00002530,0.00040513,0.000 38273,0.00004529,0.00003935,0.00007639,0.00000831,0.00008636,-0.000069 20,0.00002005,0.00046329,0.00009797,-0.00018447,-0.01971705,-0.0211740 5,-0.00717773,-0.00183280,-0.00110314,-0.00074652,0.00011310,0.0005874 5,-0.00007488,-0.00003571,-0.00004481,-0.00001465,-0.00000343,-0.00009 319,0.00007180,-0.03089928,-0.18254718,0.04989205,0.04317504,0.2374706 3,0.00041359,-0.00008708,0.00037064,-0.00013049,-0.00016947,0.00402493 ,-0.00000941,-0.00002282,0.00000439,0.00001408,-0.00002157,-0.00009448 ,-0.00032874,-0.00014042,0.00008341,0.00005154,0.00000844,-0.00009058, 0.00000964,0.00004070,0.00000662,0.00002113,-0.00006829,0.00026473,-0. 00000033,-0.00001487,0.00003283,0.00000731,-0.00000282,0.00001365,-0.0 0065625,0.00048763,0.00106623,-0.00991980,-0.01766813,0.00416946,-0.00 225808,-0.00185344,-0.00349629,0.00075412,0.00039991,0.00047049,-0.000 13918,0.00011892,-0.00005516,-0.00002800,-0.00007112,-0.00002359,0.012 48704,0.05509284,-0.05120565,-0.00805394,-0.05447928,0.05508506,-0.000 74324,0.00003273,0.00042281,-0.01760405,0.01053282,0.02138210,0.000006 88,0.00000289,0.00003733,0.00022625,-0.00010611,-0.00067192,-0.0003980 0,0.00068494,0.00003294,-0.00029524,0.00026368,-0.00057163,-0.00024525 ,-0.00020650,0.00001890,-0.00000927,0.00012126,0.00023732,-0.00001501, 0.00001571,0.00003608,0.00003853,-0.00002193,0.00010139,0.00037173,0.0 0081261,0.00077766,-0.00303549,-0.00650837,-0.02521489,0.00141431,0.00 095046,-0.00304618,0.00052887,0.00001592,0.00031062,0.00000762,0.00000 663,0.00000134,-0.00000863,0.00000416,-0.00007108,-0.05695219,0.000342 76,0.06850436,0.00064472,-0.00343323,0.00776599,0.07606714,0.00096501, -0.00055474,-0.00029040,0.01465857,-0.00244533,-0.01544626,0.00001266, 0.00000729,-0.00004387,-0.00007085,-0.00012332,0.00038026,0.00064283,- 0.00104040,-0.00011250,0.00035024,0.00011596,0.00040757,-0.00006262,0. 00003552,0.00001784,-0.00009506,0.00004049,-0.00007536,0.00003938,-0.0 0003807,-0.00002903,0.00001255,-0.00001883,-0.00006500,0.00089420,0.00 025150,0.00007280,-0.00338056,0.00044618,-0.01308142,-0.00146226,-0.00 073413,-0.00313848,0.00008992,0.00049209,0.00028461,-0.00002214,-0.000 03240,0.00000197,0.00001732,-0.00037417,0.00001770,-0.00073605,-0.0338 5744,0.00143198,-0.00834336,-0.00296034,0.01845103,-0.00351011,0.04079 111,-0.00062020,0.00006325,0.00032177,0.01322699,-0.00676817,-0.006208 88,-0.00002458,-0.00003573,0.00003011,0.00035788,-0.00001423,-0.000127 26,0.00004390,-0.00024667,-0.00029433,0.00000575,0.00021989,0.00002991 ,-0.00032925,-0.00006095,0.00002905,0.00004899,0.00010611,0.00002928,0 .00004308,0.00002432,0.00001813,0.00008882,-0.00007109,-0.00000425,0.0 0052972,-0.00029386,-0.00130654,-0.01079195,-0.00822132,-0.03510843,-0 .00152059,-0.00033793,0.00052147,0.00049373,-0.00010156,-0.00082952,0. 00001233,-0.00006489,0.00009467,-0.00009222,0.00009781,0.00020080,0.06 149371,-0.00254039,-0.17718861,0.00708753,0.00702861,-0.01062685,-0.07 005343,0.01121667,0.23041962||0.00001664,-0.00000291,-0.00000044,0.000 01838,0.00000541,-0.00000468,0.00000316,0.00000197,0.00000330,-0.00002 315,0.00000844,-0.00000018,-0.00002358,-0.00000625,0.00000044,-0.00000 361,-0.00002111,-0.00000108,0.00000742,0.00002065,0.00000194,0.0000017 6,-0.00000322,0.00000199,-0.00000212,0.00000246,0.00000067,-0.00000347 ,-0.00000095,-0.00000183,-0.00001147,-0.00000007,0.00001245,0.00000797 ,-0.00000289,-0.00000475,0.00001563,-0.00000821,-0.00000961,-0.0000127 1,0.00000880,-0.00000280,0.00000279,0.00000141,-0.00000206,0.00000538, 0.,0.00000052,-0.00000585,-0.00000086,0.00001478,0.00000209,-0.0000012 8,0.,0.00000472,-0.00000141,-0.00000865|||@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 19:07:33 2017.