Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5628. 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 21-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\Chelotrop ic_product.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 S 1.74743 0.00001 0.16297 O 2.28031 -0.00103 1.50755 O 2.66779 0.00099 -0.95313 C -3.15291 0.69781 -0.24245 C -1.94614 1.40902 -0.17427 C -1.94591 -1.40906 -0.17654 C -3.15279 -0.69795 -0.24358 H -4.09508 1.24238 -0.29389 H -1.95162 2.49743 -0.17342 H -1.95121 -2.49747 -0.17745 H -4.09487 -1.24258 -0.2959 C -0.74322 0.70967 -0.10505 C -0.74311 -0.70962 -0.10619 C 0.60058 -1.34884 -0.01736 H 0.81729 -1.96881 -0.91219 H 0.65744 -2.0655 0.82816 C 0.60036 1.34897 -0.01518 H 0.81697 1.97042 -0.90901 H 0.6571 2.06427 0.83149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4463 estimate D2E/DX2 ! ! R2 R(1,3) 1.4466 estimate D2E/DX2 ! ! R3 R(1,14) 1.7797 estimate D2E/DX2 ! ! R4 R(1,17) 1.7797 estimate D2E/DX2 ! ! R5 R(4,5) 1.4024 estimate D2E/DX2 ! ! R6 R(4,7) 1.3958 estimate D2E/DX2 ! ! R7 R(4,8) 1.0894 estimate D2E/DX2 ! ! R8 R(5,9) 1.0884 estimate D2E/DX2 ! ! R9 R(5,12) 1.3932 estimate D2E/DX2 ! ! R10 R(6,7) 1.4024 estimate D2E/DX2 ! ! R11 R(6,10) 1.0884 estimate D2E/DX2 ! ! R12 R(6,13) 1.3932 estimate D2E/DX2 ! ! R13 R(7,11) 1.0894 estimate D2E/DX2 ! ! R14 R(12,13) 1.4193 estimate D2E/DX2 ! ! R15 R(12,17) 1.4906 estimate D2E/DX2 ! ! R16 R(13,14) 1.4906 estimate D2E/DX2 ! ! R17 R(14,15) 1.11 estimate D2E/DX2 ! ! R18 R(14,16) 1.1098 estimate D2E/DX2 ! ! R19 R(17,18) 1.11 estimate D2E/DX2 ! ! R20 R(17,19) 1.1098 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.8708 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.3345 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.3346 estimate D2E/DX2 ! ! A4 A(3,1,14) 109.4098 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4098 estimate D2E/DX2 ! ! A6 A(14,1,17) 98.5688 estimate D2E/DX2 ! ! A7 A(5,4,7) 120.4709 estimate D2E/DX2 ! ! A8 A(5,4,8) 119.5364 estimate D2E/DX2 ! ! A9 A(7,4,8) 119.9926 estimate D2E/DX2 ! ! A10 A(4,5,9) 120.1876 estimate D2E/DX2 ! ! A11 A(4,5,12) 119.3952 estimate D2E/DX2 ! ! A12 A(9,5,12) 120.4171 estimate D2E/DX2 ! ! A13 A(7,6,10) 120.1876 estimate D2E/DX2 ! ! A14 A(7,6,13) 119.3952 estimate D2E/DX2 ! ! A15 A(10,6,13) 120.4171 estimate D2E/DX2 ! ! A16 A(4,7,6) 120.4709 estimate D2E/DX2 ! ! A17 A(4,7,11) 119.9926 estimate D2E/DX2 ! ! A18 A(6,7,11) 119.5365 estimate D2E/DX2 ! ! A19 A(5,12,13) 120.1338 estimate D2E/DX2 ! ! A20 A(5,12,17) 124.4697 estimate D2E/DX2 ! ! A21 A(13,12,17) 115.3946 estimate D2E/DX2 ! ! A22 A(6,13,12) 120.1338 estimate D2E/DX2 ! ! A23 A(6,13,14) 124.4697 estimate D2E/DX2 ! ! A24 A(12,13,14) 115.3946 estimate D2E/DX2 ! ! A25 A(1,14,13) 105.1837 estimate D2E/DX2 ! ! A26 A(1,14,15) 112.2847 estimate D2E/DX2 ! ! A27 A(1,14,16) 112.285 estimate D2E/DX2 ! ! A28 A(13,14,15) 111.5595 estimate D2E/DX2 ! ! A29 A(13,14,16) 111.6226 estimate D2E/DX2 ! ! A30 A(15,14,16) 104.0929 estimate D2E/DX2 ! ! A31 A(1,17,12) 105.1837 estimate D2E/DX2 ! ! A32 A(1,17,18) 112.2847 estimate D2E/DX2 ! ! A33 A(1,17,19) 112.2849 estimate D2E/DX2 ! ! A34 A(12,17,18) 111.5595 estimate D2E/DX2 ! ! A35 A(12,17,19) 111.6226 estimate D2E/DX2 ! ! A36 A(18,17,19) 104.0929 estimate D2E/DX2 ! ! D1 D(2,1,14,13) 109.3084 estimate D2E/DX2 ! ! D2 D(2,1,14,15) -129.1773 estimate D2E/DX2 ! ! D3 D(2,1,14,16) -12.2832 estimate D2E/DX2 ! ! D4 D(3,1,14,13) -118.9204 estimate D2E/DX2 ! ! D5 D(3,1,14,15) 2.5939 estimate D2E/DX2 ! ! D6 D(3,1,14,16) 119.488 estimate D2E/DX2 ! ! D7 D(17,1,14,13) -4.7522 estimate D2E/DX2 ! ! D8 D(17,1,14,15) 116.7622 estimate D2E/DX2 ! ! D9 D(17,1,14,16) -126.3438 estimate D2E/DX2 ! ! D10 D(2,1,17,12) -109.3083 estimate D2E/DX2 ! ! D11 D(2,1,17,18) 129.1773 estimate D2E/DX2 ! ! D12 D(2,1,17,19) 12.2832 estimate D2E/DX2 ! ! D13 D(3,1,17,12) 118.9204 estimate D2E/DX2 ! ! D14 D(3,1,17,18) -2.594 estimate D2E/DX2 ! ! D15 D(3,1,17,19) -119.488 estimate D2E/DX2 ! ! D16 D(14,1,17,12) 4.7522 estimate D2E/DX2 ! ! D17 D(14,1,17,18) -116.7622 estimate D2E/DX2 ! ! D18 D(14,1,17,19) 126.3438 estimate D2E/DX2 ! ! D19 D(7,4,5,9) -179.9833 estimate D2E/DX2 ! ! D20 D(7,4,5,12) -0.1131 estimate D2E/DX2 ! ! D21 D(8,4,5,9) -0.0379 estimate D2E/DX2 ! ! D22 D(8,4,5,12) 179.8323 estimate D2E/DX2 ! ! D23 D(5,4,7,6) 0.0 estimate D2E/DX2 ! ! D24 D(5,4,7,11) 179.9451 estimate D2E/DX2 ! ! D25 D(8,4,7,6) -179.9451 estimate D2E/DX2 ! ! D26 D(8,4,7,11) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,12,13) 0.1127 estimate D2E/DX2 ! ! D28 D(4,5,12,17) -179.357 estimate D2E/DX2 ! ! D29 D(9,5,12,13) 179.9826 estimate D2E/DX2 ! ! D30 D(9,5,12,17) 0.5129 estimate D2E/DX2 ! ! D31 D(10,6,7,4) 179.9832 estimate D2E/DX2 ! ! D32 D(10,6,7,11) 0.0379 estimate D2E/DX2 ! ! D33 D(13,6,7,4) 0.1131 estimate D2E/DX2 ! ! D34 D(13,6,7,11) -179.8323 estimate D2E/DX2 ! ! D35 D(7,6,13,12) -0.1127 estimate D2E/DX2 ! ! D36 D(7,6,13,14) 179.357 estimate D2E/DX2 ! ! D37 D(10,6,13,12) -179.9825 estimate D2E/DX2 ! ! D38 D(10,6,13,14) -0.5129 estimate D2E/DX2 ! ! D39 D(5,12,13,6) 0.0 estimate D2E/DX2 ! ! D40 D(5,12,13,14) -179.516 estimate D2E/DX2 ! ! D41 D(17,12,13,6) 179.516 estimate D2E/DX2 ! ! D42 D(17,12,13,14) 0.0 estimate D2E/DX2 ! ! D43 D(5,12,17,1) 176.0628 estimate D2E/DX2 ! ! D44 D(5,12,17,18) -61.9512 estimate D2E/DX2 ! ! D45 D(5,12,17,19) 54.0407 estimate D2E/DX2 ! ! D46 D(13,12,17,1) -3.4296 estimate D2E/DX2 ! ! D47 D(13,12,17,18) 118.5564 estimate D2E/DX2 ! ! D48 D(13,12,17,19) -125.4516 estimate D2E/DX2 ! ! D49 D(6,13,14,1) -176.0628 estimate D2E/DX2 ! ! D50 D(6,13,14,15) 61.9513 estimate D2E/DX2 ! ! D51 D(6,13,14,16) -54.0406 estimate D2E/DX2 ! ! D52 D(12,13,14,1) 3.4295 estimate D2E/DX2 ! ! D53 D(12,13,14,15) -118.5564 estimate D2E/DX2 ! ! D54 D(12,13,14,16) 125.4516 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.747426 0.000014 0.162970 2 8 0 2.280306 -0.001028 1.507547 3 8 0 2.667792 0.000992 -0.953129 4 6 0 -3.152908 0.697814 -0.242453 5 6 0 -1.946142 1.409022 -0.174269 6 6 0 -1.945908 -1.409063 -0.176544 7 6 0 -3.152792 -0.697947 -0.243580 8 1 0 -4.095079 1.242376 -0.293889 9 1 0 -1.951622 2.497431 -0.173417 10 1 0 -1.951206 -2.497472 -0.177449 11 1 0 -4.094872 -1.242581 -0.295895 12 6 0 -0.743223 0.709669 -0.105046 13 6 0 -0.743105 -0.709622 -0.106192 14 6 0 0.600581 -1.348839 -0.017360 15 1 0 0.817293 -1.968811 -0.912192 16 1 0 0.657441 -2.065505 0.828156 17 6 0 0.600356 1.348965 -0.015182 18 1 0 0.816965 1.970418 -0.909012 19 1 0 0.657097 2.064274 0.831491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446323 0.000000 3 O 1.446635 2.490999 0.000000 4 C 4.966343 5.750713 5.905182 0.000000 5 C 3.967553 4.762311 4.886467 1.402409 0.000000 6 C 3.967554 4.762311 4.886468 2.429017 2.818086 7 C 4.966344 5.750713 5.905182 1.395761 2.429018 8 H 5.990580 6.740679 6.907391 1.089440 2.158706 9 H 4.475847 5.193953 5.308403 2.164827 1.088423 10 H 4.475846 5.193952 5.308403 3.414406 3.906499 11 H 5.990580 6.740679 6.907391 2.157611 3.415089 12 C 2.603608 3.499611 3.585595 2.413629 1.393162 13 C 2.603608 3.499610 3.585595 2.794028 2.437332 14 C 1.779656 2.638828 2.640278 4.281137 3.757155 15 H 2.428455 3.444955 2.702988 4.829279 4.426156 16 H 2.428355 2.712440 3.388937 4.827100 4.455989 17 C 1.779656 2.638829 2.640278 3.816103 2.552169 18 H 2.428455 3.444956 2.702988 4.221814 2.913722 19 H 2.428355 2.712440 3.388937 4.187685 2.866664 6 7 8 9 10 6 C 0.000000 7 C 1.402408 0.000000 8 H 3.415089 2.157612 0.000000 9 H 3.906499 3.414407 2.486782 0.000000 10 H 1.088422 2.164826 4.312333 4.994905 0.000000 11 H 2.158705 1.089439 2.484958 4.312332 2.486782 12 C 2.437332 2.794029 3.399173 2.158934 3.427859 13 C 1.393163 2.413629 3.883459 3.427860 2.158933 14 C 2.552170 3.816103 5.370297 4.618646 2.802963 15 H 2.913722 4.221814 5.901307 5.306599 2.912716 16 H 2.866664 4.187685 5.898094 5.350770 2.828936 17 C 3.757155 4.281137 4.704907 2.802963 4.618644 18 H 4.426157 4.829280 5.003658 2.912716 5.306599 19 H 4.455989 4.827100 4.952290 2.828936 5.350769 11 12 13 14 15 11 H 0.000000 12 C 3.883459 0.000000 13 C 3.399173 1.419291 0.000000 14 C 4.704907 2.459869 1.490631 0.000000 15 H 5.003658 3.203272 2.161026 1.109979 0.000000 16 H 4.952290 3.245661 2.161702 1.109838 1.750347 17 C 5.370296 1.490631 2.459868 2.697805 3.443737 18 H 5.901306 2.161027 3.203272 3.443738 3.939230 19 H 5.898093 2.161701 3.245661 3.517539 4.396802 16 17 18 19 16 H 0.000000 17 C 3.517539 0.000000 18 H 4.396803 1.109980 0.000000 19 H 4.129780 1.109839 1.750348 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 16 0 1.806405 0.000000 0.017505 2 8 0 2.450317 -0.000001 1.312583 3 8 0 2.629792 0.000001 -1.171942 4 6 0 -3.110656 0.697881 0.024468 5 6 0 -1.902416 1.409043 -0.009507 6 6 0 -1.902416 -1.409043 -0.009508 7 6 0 -3.110656 -0.697881 0.024468 8 1 0 -4.053810 1.242479 0.051893 9 1 0 -1.907788 2.497453 -0.009081 10 1 0 -1.907788 -2.497452 -0.009082 11 1 0 -4.053810 -1.242478 0.051893 12 6 0 -0.697943 0.709646 -0.040980 13 6 0 -0.697943 -0.709646 -0.040981 14 6 0 0.648446 -1.348903 -0.064784 15 1 0 0.789237 -1.969615 -0.974151 16 1 0 0.776099 -2.064891 0.773552 17 6 0 0.648446 1.348902 -0.064783 18 1 0 0.789237 1.969616 -0.974150 19 1 0 0.776099 2.064890 0.773554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268027 0.6764064 0.6005491 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9838926499 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) = -0.101544817262 A.U. after 20 cycles NFock= 19 Conv=0.22D-08 -V/T= 0.9971 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59363 -0.55614 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.555893 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.922952 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.925010 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169532 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.137210 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848856 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842482 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848856 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.957102 13 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.957102 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796857 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772911 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.773123 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.796857 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772911 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 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 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.773123 Mulliken charges: 1 1 S 2.444107 2 O -0.922952 3 O -0.925010 4 C -0.137210 5 C -0.169532 6 C -0.169532 7 C -0.137210 8 H 0.151144 9 H 0.157518 10 H 0.157518 11 H 0.151144 12 C 0.042898 13 C 0.042898 14 C -0.796857 15 H 0.227089 16 H 0.226877 17 C -0.796857 18 H 0.227089 19 H 0.226877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.444107 2 O -0.922952 3 O -0.925010 4 C 0.013934 5 C -0.012014 6 C -0.012014 7 C 0.013934 12 C 0.042898 13 C 0.042898 14 C -0.342891 17 C -0.342891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5604 Y= 0.0000 Z= -0.3734 Tot= 5.5729 N-N= 3.409838926499D+02 E-N=-6.098105887410D+02 KE=-3.445684343737D+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 16 0.000051645 -0.000000137 0.000026348 2 8 0.000231213 0.000000226 -0.000165242 3 8 -0.000254323 0.000000075 -0.000101910 4 6 0.000016677 0.000009020 -0.000128459 5 6 -0.000005960 -0.000018143 -0.000021818 6 6 -0.000005053 0.000018606 -0.000021775 7 6 0.000016667 -0.000008277 -0.000128379 8 1 0.000012203 -0.000003357 -0.000017479 9 1 -0.000000364 -0.000002046 -0.000001834 10 1 -0.000000394 0.000001614 -0.000001844 11 1 0.000011837 0.000003126 -0.000017512 12 6 -0.000020677 0.000011795 0.000079115 13 6 -0.000020706 -0.000012389 0.000079206 14 6 -0.000007345 -0.000009863 0.000166643 15 1 -0.000006057 0.000006156 0.000042679 16 1 -0.000003210 0.000027067 0.000001402 17 6 -0.000006800 0.000010117 0.000166741 18 1 -0.000006130 -0.000006434 0.000042962 19 1 -0.000003223 -0.000027157 0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254323 RMS 0.000068872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242924 RMS 0.000079088 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97600 RFO step: Lambda=-4.23473609D-05 EMin= 7.03099845D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01030788 RMS(Int)= 0.00005676 Iteration 2 RMS(Cart)= 0.00007307 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73315 -0.00007 0.00000 -0.00007 -0.00007 2.73308 R2 2.73374 -0.00008 0.00000 -0.00009 -0.00009 2.73366 R3 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36303 R4 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36303 R5 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R6 2.63761 0.00000 0.00000 -0.00002 -0.00002 2.63758 R7 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R8 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05682 R9 2.63269 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R12 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R13 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R14 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R15 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R16 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R17 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R18 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R19 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R20 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 A1 2.07469 -0.00001 0.00000 -0.00011 -0.00011 2.07458 A2 1.90825 0.00008 0.00000 0.00102 0.00103 1.90927 A3 1.90825 0.00008 0.00000 0.00102 0.00102 1.90927 A4 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A5 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A6 1.72035 -0.00002 0.00000 0.00031 0.00027 1.72062 A7 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A8 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A9 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A10 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A11 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A12 2.10168 0.00000 0.00000 -0.00001 -0.00001 2.10166 A13 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A14 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A15 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A16 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A17 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A18 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A19 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A20 2.17241 0.00001 0.00000 -0.00007 -0.00006 2.17234 A21 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01412 A22 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A23 2.17241 0.00001 0.00000 -0.00007 -0.00006 2.17234 A24 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01412 A25 1.83580 0.00003 0.00000 0.00051 0.00048 1.83628 A26 1.95974 -0.00007 0.00000 -0.00187 -0.00187 1.95787 A27 1.95974 0.00005 0.00000 0.00163 0.00163 1.96138 A28 1.94708 -0.00012 0.00000 -0.00209 -0.00209 1.94499 A29 1.94818 0.00010 0.00000 0.00188 0.00188 1.95007 A30 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A31 1.83580 0.00003 0.00000 0.00051 0.00048 1.83628 A32 1.95974 -0.00007 0.00000 -0.00187 -0.00187 1.95787 A33 1.95974 0.00005 0.00000 0.00163 0.00164 1.96138 A34 1.94708 -0.00012 0.00000 -0.00209 -0.00209 1.94499 A35 1.94818 0.00010 0.00000 0.00188 0.00189 1.95007 A36 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 D1 1.90779 0.00024 0.00000 0.01521 0.01520 1.92299 D2 -2.25457 0.00007 0.00000 0.01191 0.01191 -2.24266 D3 -0.21438 0.00007 0.00000 0.01165 0.01165 -0.20273 D4 -2.07555 0.00024 0.00000 0.01502 0.01502 -2.06053 D5 0.04527 0.00007 0.00000 0.01172 0.01173 0.05700 D6 2.08546 0.00007 0.00000 0.01146 0.01147 2.09693 D7 -0.08294 0.00014 0.00000 0.01361 0.01362 -0.06933 D8 2.03788 -0.00003 0.00000 0.01032 0.01032 2.04820 D9 -2.20511 -0.00003 0.00000 0.01006 0.01006 -2.19505 D10 -1.90779 -0.00024 0.00000 -0.01521 -0.01520 -1.92299 D11 2.25457 -0.00007 0.00000 -0.01191 -0.01191 2.24266 D12 0.21438 -0.00007 0.00000 -0.01165 -0.01165 0.20273 D13 2.07555 -0.00024 0.00000 -0.01502 -0.01502 2.06053 D14 -0.04527 -0.00007 0.00000 -0.01172 -0.01173 -0.05700 D15 -2.08546 -0.00007 0.00000 -0.01146 -0.01147 -2.09693 D16 0.08294 -0.00014 0.00000 -0.01362 -0.01362 0.06933 D17 -2.03789 0.00003 0.00000 -0.01032 -0.01032 -2.04820 D18 2.20511 0.00003 0.00000 -0.01006 -0.01006 2.19505 D19 -3.14130 -0.00003 0.00000 -0.00146 -0.00146 3.14043 D20 -0.00197 0.00007 0.00000 0.00297 0.00297 0.00099 D21 -0.00066 -0.00003 0.00000 -0.00144 -0.00144 -0.00210 D22 3.13867 0.00006 0.00000 0.00299 0.00299 -3.14153 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14063 0.00000 0.00000 0.00002 0.00002 3.14066 D25 -3.14063 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00197 -0.00007 0.00000 -0.00296 -0.00296 -0.00099 D28 -3.13037 -0.00018 0.00000 -0.00849 -0.00849 -3.13886 D29 3.14129 0.00003 0.00000 0.00148 0.00148 -3.14042 D30 0.00895 -0.00008 0.00000 -0.00406 -0.00406 0.00490 D31 3.14130 0.00003 0.00000 0.00146 0.00146 -3.14043 D32 0.00066 0.00003 0.00000 0.00144 0.00144 0.00210 D33 0.00197 -0.00007 0.00000 -0.00297 -0.00297 -0.00099 D34 -3.13867 -0.00006 0.00000 -0.00299 -0.00299 3.14153 D35 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D36 3.13037 0.00018 0.00000 0.00849 0.00849 3.13886 D37 -3.14129 -0.00003 0.00000 -0.00148 -0.00148 3.14042 D38 -0.00895 0.00008 0.00000 0.00406 0.00406 -0.00490 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -3.13315 -0.00010 0.00000 -0.00505 -0.00505 -3.13820 D41 3.13315 0.00010 0.00000 0.00505 0.00505 3.13820 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.07288 0.00021 0.00000 0.01512 0.01512 3.08800 D44 -1.08125 0.00007 0.00000 0.01198 0.01198 -1.06927 D45 0.94319 0.00007 0.00000 0.01175 0.01175 0.95494 D46 -0.05986 0.00010 0.00000 0.00982 0.00982 -0.05003 D47 2.06920 -0.00003 0.00000 0.00668 0.00668 2.07588 D48 -2.18954 -0.00004 0.00000 0.00645 0.00645 -2.18309 D49 -3.07287 -0.00021 0.00000 -0.01512 -0.01512 -3.08800 D50 1.08125 -0.00007 0.00000 -0.01198 -0.01198 1.06927 D51 -0.94319 -0.00007 0.00000 -0.01175 -0.01175 -0.95494 D52 0.05986 -0.00010 0.00000 -0.00982 -0.00982 0.05003 D53 -2.06920 0.00003 0.00000 -0.00668 -0.00668 -2.07588 D54 2.18954 0.00004 0.00000 -0.00645 -0.00645 2.18309 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044153 0.001800 NO RMS Displacement 0.010307 0.001200 NO Predicted change in Energy=-2.128236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.748888 0.000020 0.155100 2 8 0 2.303671 -0.001012 1.490748 3 8 0 2.650977 0.001009 -0.975766 4 6 0 -3.152691 0.697814 -0.249433 5 6 0 -1.946528 1.408987 -0.171531 6 6 0 -1.946294 -1.409033 -0.173806 7 6 0 -3.152575 -0.697935 -0.250560 8 1 0 -4.094385 1.242394 -0.308476 9 1 0 -1.951928 2.497394 -0.172091 10 1 0 -1.951512 -2.497438 -0.176123 11 1 0 -4.094179 -1.242576 -0.310482 12 6 0 -0.743979 0.709659 -0.096213 13 6 0 -0.743861 -0.709626 -0.097359 14 6 0 0.599751 -1.348988 -0.008509 15 1 0 0.811522 -1.973853 -0.901039 16 1 0 0.660572 -2.061175 0.840473 17 6 0 0.599527 1.349099 -0.006330 18 1 0 0.811194 1.975440 -0.897850 19 1 0 0.660229 2.059925 0.843801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446286 0.000000 3 O 1.446589 2.490847 0.000000 4 C 4.967499 5.769616 5.890302 0.000000 5 C 3.968373 4.776554 4.875064 1.402378 0.000000 6 C 3.968373 4.776553 4.875064 2.428974 2.818021 7 C 4.967499 5.769616 5.890302 1.395749 2.428974 8 H 5.991848 6.761538 6.891025 1.089423 2.158656 9 H 4.476603 5.207417 5.297600 2.164787 1.088420 10 H 4.476602 5.207416 5.297600 3.414358 3.906431 11 H 5.991848 6.761537 6.891025 2.157600 3.415040 12 C 2.604061 3.508799 3.577921 2.413610 1.393147 13 C 2.604061 3.508798 3.577921 2.794008 2.437301 14 C 1.779637 2.639726 2.639243 4.281152 3.757199 15 H 2.426985 3.440821 2.699862 4.824664 4.425227 16 H 2.429547 2.714204 3.393087 4.831241 4.456810 17 C 1.779637 2.639726 2.639242 3.816073 2.552112 18 H 2.426985 3.440821 2.699861 4.214874 2.907480 19 H 2.429547 2.714204 3.393087 4.193909 2.872247 6 7 8 9 10 6 C 0.000000 7 C 1.402378 0.000000 8 H 3.415040 2.157600 0.000000 9 H 3.906431 3.414358 2.486714 0.000000 10 H 1.088420 2.164787 4.312281 4.994833 0.000000 11 H 2.158657 1.089423 2.484970 4.312280 2.486715 12 C 2.437301 2.794008 3.399130 2.158911 3.427826 13 C 1.393147 2.413610 3.883422 3.427826 2.158911 14 C 2.552112 3.816072 5.370303 4.618710 2.802851 15 H 2.907480 4.214873 5.896041 5.306606 2.904135 16 H 2.872247 4.193908 5.902819 5.350794 2.836684 17 C 3.757199 4.281152 4.704837 2.802852 4.618709 18 H 4.425227 4.824664 4.994940 2.904136 5.306606 19 H 4.456810 4.831242 4.960087 2.836685 5.350794 11 12 13 14 15 11 H 0.000000 12 C 3.883422 0.000000 13 C 3.399130 1.419285 0.000000 14 C 4.704837 2.459944 1.490627 0.000000 15 H 4.994940 3.204459 2.159487 1.109916 0.000000 16 H 4.960086 3.244636 2.163018 1.109811 1.750221 17 C 5.370303 1.490627 2.459944 2.698088 3.447819 18 H 5.896042 2.159488 3.204460 3.447819 3.949294 19 H 5.902819 2.163018 3.244636 3.514367 4.397581 16 17 18 19 16 H 0.000000 17 C 3.514367 0.000000 18 H 4.397581 1.109916 0.000000 19 H 4.121102 1.109811 1.750222 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 16 0 1.806869 0.000000 0.014007 2 8 0 2.470805 0.000000 1.298892 3 8 0 2.611787 0.000000 -1.187962 4 6 0 -3.111362 0.697875 0.017936 5 6 0 -1.902888 1.409011 -0.005315 6 6 0 -1.902888 -1.409011 -0.005315 7 6 0 -3.111362 -0.697875 0.017937 8 1 0 -4.054696 1.242485 0.036970 9 1 0 -1.908299 2.497417 -0.006307 10 1 0 -1.908298 -2.497417 -0.006308 11 1 0 -4.054696 -1.242485 0.036970 12 6 0 -0.698251 0.709643 -0.029698 13 6 0 -0.698252 -0.709643 -0.029698 14 6 0 0.648085 -1.349044 -0.052375 15 1 0 0.784888 -1.974647 -0.958917 16 1 0 0.779287 -2.060551 0.789186 17 6 0 0.648085 1.349044 -0.052374 18 1 0 0.784888 1.974647 -0.958917 19 1 0 0.779288 2.060551 0.789187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272454 0.6761593 0.6003147 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9720981848 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\ar3015\Transition Structures Comp\Exercise 3\Chelotropic_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001003 0.000000 Ang= 0.11 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) = -0.101578332300 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9971 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 16 -0.000013169 -0.000000178 0.000201671 2 8 0.000126159 0.000000124 -0.000143556 3 8 -0.000125789 0.000000077 -0.000136828 4 6 -0.000011476 0.000008345 0.000040803 5 6 0.000018884 0.000007944 -0.000283750 6 6 0.000018780 -0.000007346 -0.000283768 7 6 -0.000011364 -0.000008414 0.000040774 8 1 0.000001228 -0.000000253 -0.000010870 9 1 -0.000004980 0.000002975 0.000095367 10 1 -0.000005044 -0.000003227 0.000095358 11 1 0.000001179 0.000000198 -0.000010868 12 6 0.000014678 -0.000007205 0.000132365 13 6 0.000014720 0.000007036 0.000132371 14 6 -0.000012327 0.000030535 0.000072938 15 1 0.000059670 -0.000173621 -0.000016127 16 1 -0.000059206 0.000172620 0.000008677 17 6 -0.000012341 -0.000030535 0.000072899 18 1 0.000059605 0.000173618 -0.000015788 19 1 -0.000059207 -0.000172693 0.000008330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283768 RMS 0.000091677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122099 RMS 0.000046067 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.35D-05 DEPred=-2.13D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 5.0454D-01 2.0136D-01 Trust test= 1.57D+00 RLast= 6.71D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27456 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32990 0.33104 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38722 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46663 0.97507 Eigenvalues --- 0.97598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.45633489D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39832 -1.39832 Iteration 1 RMS(Cart)= 0.02393267 RMS(Int)= 0.00030451 Iteration 2 RMS(Cart)= 0.00037690 RMS(Int)= 0.00005857 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R2 2.73366 0.00003 -0.00012 0.00012 0.00000 2.73365 R3 3.36303 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R4 3.36303 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R5 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R6 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R7 2.05871 0.00000 -0.00005 0.00001 -0.00003 2.05868 R8 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R9 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R12 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R13 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R14 2.68206 -0.00001 -0.00002 -0.00007 -0.00007 2.68199 R15 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R16 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R17 2.09744 0.00012 -0.00017 0.00096 0.00080 2.09823 R18 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R19 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R20 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09640 A1 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 A2 1.90927 0.00003 0.00143 0.00037 0.00188 1.91116 A3 1.90927 0.00003 0.00143 0.00037 0.00188 1.91116 A4 1.90849 -0.00003 -0.00149 -0.00060 -0.00201 1.90648 A5 1.90849 -0.00003 -0.00150 -0.00060 -0.00201 1.90648 A6 1.72062 0.00000 0.00038 0.00045 0.00051 1.72113 A7 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A8 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A9 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A10 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A11 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A12 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A13 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A14 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A15 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A16 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A17 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A18 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A19 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A20 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A21 2.01412 0.00000 0.00015 0.00020 0.00019 2.01432 A22 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A23 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A24 2.01412 0.00000 0.00015 0.00019 0.00019 2.01432 A25 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A26 1.95787 0.00000 -0.00261 0.00050 -0.00204 1.95583 A27 1.96138 -0.00001 0.00229 -0.00072 0.00162 1.96300 A28 1.94499 -0.00002 -0.00292 0.00075 -0.00210 1.94290 A29 1.95007 0.00001 0.00264 -0.00099 0.00171 1.95178 A30 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A31 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A32 1.95787 0.00000 -0.00261 0.00050 -0.00204 1.95583 A33 1.96138 -0.00001 0.00229 -0.00072 0.00163 1.96300 A34 1.94499 -0.00002 -0.00292 0.00075 -0.00210 1.94290 A35 1.95007 0.00001 0.00264 -0.00100 0.00171 1.95178 A36 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 D1 1.92299 0.00009 0.02126 0.01821 0.03944 1.96243 D2 -2.24266 0.00008 0.01665 0.01967 0.03627 -2.20639 D3 -0.20273 0.00008 0.01629 0.01956 0.03584 -0.16689 D4 -2.06053 0.00010 0.02101 0.01811 0.03915 -2.02138 D5 0.05700 0.00009 0.01640 0.01958 0.03598 0.09298 D6 2.09693 0.00009 0.01604 0.01947 0.03556 2.13248 D7 -0.06933 0.00006 0.01904 0.01747 0.03651 -0.03282 D8 2.04820 0.00005 0.01443 0.01893 0.03334 2.08154 D9 -2.19505 0.00005 0.01407 0.01883 0.03291 -2.16214 D10 -1.92299 -0.00009 -0.02126 -0.01820 -0.03944 -1.96243 D11 2.24266 -0.00008 -0.01665 -0.01967 -0.03627 2.20639 D12 0.20273 -0.00008 -0.01629 -0.01956 -0.03585 0.16689 D13 2.06053 -0.00010 -0.02101 -0.01811 -0.03915 2.02138 D14 -0.05700 -0.00009 -0.01640 -0.01958 -0.03598 -0.09298 D15 -2.09693 -0.00009 -0.01604 -0.01947 -0.03556 -2.13248 D16 0.06933 -0.00006 -0.01904 -0.01747 -0.03651 0.03282 D17 -2.04820 -0.00005 -0.01443 -0.01893 -0.03334 -2.08154 D18 2.19505 -0.00005 -0.01407 -0.01883 -0.03291 2.16214 D19 3.14043 0.00004 -0.00204 0.00502 0.00298 -3.13978 D20 0.00099 -0.00002 0.00415 -0.00360 0.00055 0.00154 D21 -0.00210 0.00004 -0.00201 0.00502 0.00302 0.00092 D22 -3.14153 -0.00002 0.00418 -0.00360 0.00058 -3.14095 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14066 0.00000 0.00003 0.00001 0.00004 3.14069 D25 -3.14066 0.00000 -0.00003 -0.00001 -0.00004 -3.14069 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00099 0.00002 -0.00413 0.00359 -0.00054 -0.00153 D28 -3.13886 -0.00001 -0.01187 0.00443 -0.00744 3.13688 D29 -3.14042 -0.00004 0.00207 -0.00505 -0.00299 3.13978 D30 0.00490 -0.00006 -0.00567 -0.00421 -0.00988 -0.00499 D31 -3.14043 -0.00004 0.00204 -0.00502 -0.00298 3.13978 D32 0.00210 -0.00004 0.00201 -0.00502 -0.00302 -0.00092 D33 -0.00099 0.00002 -0.00415 0.00360 -0.00055 -0.00154 D34 3.14153 0.00002 -0.00418 0.00360 -0.00058 3.14095 D35 0.00099 -0.00002 0.00413 -0.00359 0.00054 0.00153 D36 3.13886 0.00001 0.01187 -0.00443 0.00744 -3.13688 D37 3.14042 0.00004 -0.00207 0.00505 0.00298 -3.13978 D38 -0.00490 0.00006 0.00567 0.00421 0.00988 0.00499 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -3.13820 -0.00002 -0.00706 0.00077 -0.00629 3.13869 D41 3.13820 0.00002 0.00706 -0.00077 0.00630 -3.13869 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.08800 0.00007 0.02114 0.01180 0.03295 3.12094 D44 -1.06927 0.00007 0.01675 0.01310 0.02983 -1.03945 D45 0.95494 0.00007 0.01643 0.01298 0.02943 0.98437 D46 -0.05003 0.00004 0.01374 0.01260 0.02634 -0.02369 D47 2.07588 0.00004 0.00934 0.01390 0.02322 2.09910 D48 -2.18309 0.00004 0.00902 0.01379 0.02283 -2.16026 D49 -3.08800 -0.00007 -0.02114 -0.01180 -0.03295 -3.12094 D50 1.06927 -0.00007 -0.01675 -0.01310 -0.02983 1.03945 D51 -0.95494 -0.00007 -0.01643 -0.01298 -0.02943 -0.98437 D52 0.05003 -0.00004 -0.01374 -0.01260 -0.02634 0.02369 D53 -2.07588 -0.00004 -0.00934 -0.01390 -0.02322 -2.09910 D54 2.18309 -0.00004 -0.00902 -0.01379 -0.02283 2.16026 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098469 0.001800 NO RMS Displacement 0.023929 0.001200 NO Predicted change in Energy=-3.556633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.751542 0.000036 0.135705 2 8 0 2.355657 -0.000974 1.449622 3 8 0 2.611018 0.001047 -1.027873 4 6 0 -3.151905 0.697839 -0.264545 5 6 0 -1.946725 1.408959 -0.172268 6 6 0 -1.946490 -1.409003 -0.174544 7 6 0 -3.151788 -0.697935 -0.265672 8 1 0 -4.092788 1.242450 -0.334839 9 1 0 -1.952291 2.497371 -0.170093 10 1 0 -1.951875 -2.497418 -0.174126 11 1 0 -4.092582 -1.242590 -0.336846 12 6 0 -0.745097 0.709631 -0.083282 13 6 0 -0.744979 -0.709619 -0.084428 14 6 0 0.597968 -1.349215 0.011226 15 1 0 0.802362 -1.992660 -0.870278 16 1 0 0.663468 -2.044027 0.873576 17 6 0 0.597744 1.349294 0.013405 18 1 0 0.802031 1.994196 -0.867058 19 1 0 0.663128 2.042725 0.876874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446144 0.000000 3 O 1.446588 2.490621 0.000000 4 C 4.968996 5.810331 5.854867 0.000000 5 C 3.969520 4.809254 4.846370 1.402379 0.000000 6 C 3.969519 4.809254 4.846369 2.428972 2.817963 7 C 4.968995 5.810331 5.854867 1.395774 2.428972 8 H 5.993430 6.805354 6.852912 1.089406 2.158644 9 H 4.477563 5.236756 5.271737 2.164789 1.088428 10 H 4.477563 5.236757 5.271737 3.414369 3.906381 11 H 5.993430 6.805355 6.852912 2.157629 3.415040 12 C 2.604743 3.531208 3.557788 2.413653 1.393158 13 C 2.604742 3.531208 3.557787 2.794043 2.437270 14 C 1.779524 2.641251 2.637291 4.281124 3.757214 15 H 2.425650 3.429500 2.696468 4.820988 4.428962 16 H 2.430340 2.714664 3.404525 4.834276 4.453090 17 C 1.779524 2.641250 2.637291 3.815955 2.551932 18 H 2.425650 3.429499 2.696468 4.204422 2.894977 19 H 2.430340 2.714664 3.404525 4.203098 2.883347 6 7 8 9 10 6 C 0.000000 7 C 1.402379 0.000000 8 H 3.415039 2.157628 0.000000 9 H 3.906380 3.414368 2.486704 0.000000 10 H 1.088429 2.164789 4.312302 4.994790 0.000000 11 H 2.158644 1.089406 2.485041 4.312303 2.486704 12 C 2.437269 2.794042 3.399149 2.158904 3.427788 13 C 1.393157 2.413653 3.883441 3.427787 2.158905 14 C 2.551931 3.815955 5.370259 4.618757 2.802576 15 H 2.894977 4.204423 5.891955 5.314014 2.885348 16 H 2.883347 4.203098 5.906198 5.343757 2.853641 17 C 3.757213 4.281124 4.704655 2.802575 4.618758 18 H 4.428961 4.820987 4.980726 2.885348 5.314014 19 H 4.453090 4.834275 4.972668 2.853640 5.343758 11 12 13 14 15 11 H 0.000000 12 C 3.883441 0.000000 13 C 3.399150 1.419251 0.000000 14 C 4.704655 2.460000 1.490550 0.000000 15 H 4.980726 3.211910 2.158244 1.110337 0.000000 16 H 4.972669 3.237633 2.163825 1.109370 1.750130 17 C 5.370260 1.490550 2.460000 2.698510 3.462863 18 H 5.891955 2.158243 3.211909 3.462862 3.986857 19 H 5.906199 2.163825 3.237633 3.501264 4.399575 16 17 18 19 16 H 0.000000 17 C 3.501263 0.000000 18 H 4.399574 1.110336 0.000000 19 H 4.086754 1.109370 1.750129 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 16 0 1.807482 0.000000 0.006510 2 8 0 2.516560 0.000001 1.266884 3 8 0 2.569377 -0.000001 -1.223177 4 6 0 -3.112261 0.697887 0.006220 5 6 0 -1.903557 1.408981 -0.000502 6 6 0 -1.903556 -1.408981 -0.000502 7 6 0 -3.112261 -0.697887 0.006220 8 1 0 -4.055735 1.242520 0.012317 9 1 0 -1.908909 2.497395 0.001236 10 1 0 -1.908909 -2.497396 0.001236 11 1 0 -4.055735 -1.242521 0.012317 12 6 0 -0.698685 0.709625 -0.009071 13 6 0 -0.698685 -0.709625 -0.009070 14 6 0 0.647580 -1.349255 -0.022546 15 1 0 0.779520 -1.993429 -0.917241 16 1 0 0.783056 -2.043376 0.832172 17 6 0 0.647581 1.349255 -0.022547 18 1 0 0.779520 1.993428 -0.917241 19 1 0 0.783056 2.043377 0.832171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277512 0.6758372 0.6000043 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9569668157 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\ar3015\Transition Structures Comp\Exercise 3\Chelotropic_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002256 0.000000 Ang= 0.26 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) = -0.101622618740 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9971 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 16 -0.000063000 0.000000077 -0.000000507 2 8 -0.000067418 -0.000000075 0.000030148 3 8 0.000105602 0.000000075 -0.000084322 4 6 0.000004530 -0.000007311 0.000081359 5 6 -0.000022891 0.000011800 0.000031175 6 6 -0.000023457 -0.000012195 0.000031147 7 6 0.000004495 0.000006800 0.000081319 8 1 -0.000004678 0.000000682 -0.000018128 9 1 0.000002901 0.000000075 -0.000040499 10 1 0.000002946 0.000000358 -0.000040491 11 1 -0.000004380 -0.000000426 -0.000018098 12 6 0.000018868 -0.000041902 0.000035247 13 6 0.000018892 0.000042067 0.000035225 14 6 0.000025698 0.000005782 -0.000298368 15 1 0.000091608 -0.000215611 0.000084087 16 1 -0.000103382 0.000168706 0.000152523 17 6 0.000025336 -0.000005680 -0.000298437 18 1 0.000091647 0.000215676 0.000084178 19 1 -0.000103315 -0.000168895 0.000152442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298437 RMS 0.000092085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165814 RMS 0.000064908 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.43D-05 DEPred=-3.56D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4689D-01 Trust test= 1.25D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32626 0.32993 0.33104 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44108 0.45686 0.46113 0.46665 0.97561 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.08252528D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47592 -0.79914 0.32322 Iteration 1 RMS(Cart)= 0.01274192 RMS(Int)= 0.00008509 Iteration 2 RMS(Cart)= 0.00010289 RMS(Int)= 0.00002582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 R2 2.73365 0.00013 0.00003 0.00011 0.00013 2.73379 R3 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R4 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R5 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R6 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R7 2.05868 0.00001 0.00000 0.00000 0.00000 2.05867 R8 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R9 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R10 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65007 R11 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R12 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R13 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R14 2.68199 -0.00001 -0.00003 0.00000 -0.00003 2.68197 R15 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R16 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R17 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09862 R18 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R19 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09862 R20 2.09640 0.00001 -0.00038 0.00023 -0.00015 2.09626 A1 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 A2 1.91116 -0.00009 0.00056 -0.00105 -0.00046 1.91070 A3 1.91116 -0.00009 0.00056 -0.00105 -0.00046 1.91070 A4 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90680 A5 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90680 A6 1.72113 0.00003 0.00016 0.00025 0.00027 1.72140 A7 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A8 2.08629 0.00000 0.00001 0.00001 0.00001 2.08630 A9 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A10 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A11 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A12 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A13 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A14 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A15 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A16 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A17 2.09432 0.00000 0.00001 -0.00002 -0.00001 2.09431 A18 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A19 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A20 2.17216 -0.00001 -0.00007 -0.00008 -0.00009 2.17208 A21 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A22 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A23 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A24 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A25 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A26 1.95583 0.00007 -0.00037 0.00118 0.00084 1.95667 A27 1.96300 -0.00005 0.00024 -0.00118 -0.00090 1.96210 A28 1.94290 0.00014 -0.00032 0.00183 0.00154 1.94444 A29 1.95178 -0.00012 0.00021 -0.00181 -0.00157 1.95021 A30 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A31 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A32 1.95583 0.00007 -0.00037 0.00118 0.00084 1.95667 A33 1.96300 -0.00005 0.00025 -0.00118 -0.00090 1.96210 A34 1.94290 0.00014 -0.00032 0.00183 0.00154 1.94443 A35 1.95178 -0.00012 0.00020 -0.00181 -0.00157 1.95021 A36 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 D1 1.96243 -0.00014 0.01386 0.00611 0.01995 1.98238 D2 -2.20639 0.00004 0.01341 0.00896 0.02236 -2.18404 D3 -0.16689 0.00005 0.01329 0.00906 0.02235 -0.14454 D4 -2.02138 -0.00013 0.01378 0.00611 0.01990 -2.00148 D5 0.09298 0.00005 0.01334 0.00896 0.02230 0.11528 D6 2.13248 0.00006 0.01322 0.00906 0.02229 2.15478 D7 -0.03282 -0.00003 0.01297 0.00751 0.02048 -0.01234 D8 2.08154 0.00016 0.01253 0.01036 0.02288 2.10443 D9 -2.16214 0.00017 0.01241 0.01046 0.02288 -2.13926 D10 -1.96243 0.00014 -0.01386 -0.00611 -0.01995 -1.98238 D11 2.20639 -0.00004 -0.01341 -0.00896 -0.02236 2.18404 D12 0.16689 -0.00005 -0.01329 -0.00906 -0.02235 0.14454 D13 2.02138 0.00013 -0.01378 -0.00611 -0.01990 2.00148 D14 -0.09298 -0.00005 -0.01334 -0.00896 -0.02230 -0.11528 D15 -2.13248 -0.00006 -0.01322 -0.00906 -0.02229 -2.15478 D16 0.03282 0.00003 -0.01297 -0.00751 -0.02048 0.01234 D17 -2.08154 -0.00016 -0.01253 -0.01036 -0.02288 -2.10443 D18 2.16214 -0.00017 -0.01241 -0.01046 -0.02288 2.13926 D19 -3.13978 0.00000 0.00189 -0.00235 -0.00046 -3.14024 D20 0.00154 -0.00001 -0.00070 0.00208 0.00138 0.00291 D21 0.00092 0.00001 0.00190 -0.00139 0.00051 0.00143 D22 -3.14095 0.00000 -0.00069 0.00304 0.00235 -3.13860 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14069 0.00002 0.00001 0.00097 0.00098 -3.14151 D25 -3.14069 -0.00002 -0.00001 -0.00097 -0.00098 3.14151 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00153 0.00001 0.00070 -0.00207 -0.00137 -0.00290 D28 3.13688 0.00009 -0.00080 0.00014 -0.00066 3.13623 D29 3.13978 0.00000 -0.00190 0.00237 0.00047 3.14025 D30 -0.00499 0.00008 -0.00339 0.00458 0.00118 -0.00380 D31 3.13978 0.00000 -0.00189 0.00235 0.00046 3.14024 D32 -0.00092 -0.00001 -0.00190 0.00139 -0.00051 -0.00143 D33 -0.00154 0.00001 0.00070 -0.00208 -0.00138 -0.00291 D34 3.14095 0.00000 0.00069 -0.00304 -0.00235 3.13860 D35 0.00153 -0.00001 -0.00070 0.00207 0.00137 0.00290 D36 -3.13688 -0.00009 0.00080 -0.00014 0.00066 -3.13623 D37 -3.13978 0.00000 0.00190 -0.00237 -0.00047 -3.14025 D38 0.00499 -0.00008 0.00339 -0.00458 -0.00118 0.00380 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.13869 0.00007 -0.00136 0.00201 0.00065 3.13935 D41 -3.13869 -0.00007 0.00136 -0.00202 -0.00065 -3.13935 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.12094 -0.00009 0.01079 0.00331 0.01410 3.13504 D44 -1.03945 0.00005 0.01032 0.00573 0.01604 -1.02341 D45 0.98437 0.00006 0.01021 0.00583 0.01606 1.00042 D46 -0.02369 -0.00002 0.00936 0.00542 0.01478 -0.00891 D47 2.09910 0.00012 0.00889 0.00784 0.01672 2.11583 D48 -2.16026 0.00013 0.00878 0.00795 0.01674 -2.14352 D49 -3.12094 0.00009 -0.01079 -0.00331 -0.01410 -3.13504 D50 1.03945 -0.00005 -0.01032 -0.00573 -0.01604 1.02341 D51 -0.98437 -0.00006 -0.01021 -0.00583 -0.01606 -1.00043 D52 0.02369 0.00002 -0.00936 -0.00542 -0.01478 0.00891 D53 -2.09910 -0.00012 -0.00889 -0.00784 -0.01672 -2.11583 D54 2.16026 -0.00013 -0.00878 -0.00795 -0.01674 2.14352 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050319 0.001800 NO RMS Displacement 0.012741 0.001200 NO Predicted change in Energy=-9.701595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.752631 0.000046 0.123798 2 8 0 2.379268 -0.000954 1.427068 3 8 0 2.591936 0.001067 -1.054501 4 6 0 -3.151434 0.697839 -0.270776 5 6 0 -1.946722 1.408944 -0.172823 6 6 0 -1.946487 -1.408987 -0.175099 7 6 0 -3.151317 -0.697925 -0.271903 8 1 0 -4.091902 1.242445 -0.346423 9 1 0 -1.952269 2.497356 -0.171107 10 1 0 -1.951854 -2.497402 -0.175140 11 1 0 -4.091695 -1.242565 -0.348430 12 6 0 -0.745368 0.709621 -0.079839 13 6 0 -0.745250 -0.709615 -0.080985 14 6 0 0.597238 -1.349356 0.020004 15 1 0 0.799609 -2.006763 -0.851870 16 1 0 0.663033 -2.030750 0.892874 17 6 0 0.597014 1.349422 0.022183 18 1 0 0.799275 2.008269 -0.848628 19 1 0 0.662695 2.029416 0.896151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446094 0.000000 3 O 1.446658 2.490666 0.000000 4 C 4.969151 5.827491 5.838322 0.000000 5 C 3.969659 4.823034 4.833103 1.402354 0.000000 6 C 3.969659 4.823034 4.833103 2.428943 2.817932 7 C 4.969151 5.827491 5.838322 1.395764 2.428943 8 H 5.993600 6.824028 6.834917 1.089403 2.158624 9 H 4.477702 5.249565 5.259434 2.164761 1.088427 10 H 4.477702 5.249566 5.259434 3.414337 3.906350 11 H 5.993600 6.824028 6.834917 2.157612 3.415004 12 C 2.604797 3.541051 3.548185 2.413658 1.393179 13 C 2.604797 3.541051 3.548184 2.794041 2.437266 14 C 1.779492 2.640767 2.637617 4.281133 3.757278 15 H 2.426409 3.422302 2.699051 4.823202 4.435143 16 H 2.429575 2.711255 3.411923 4.832125 4.447249 17 C 1.779493 2.640766 2.637617 3.815920 2.551894 18 H 2.426409 3.422301 2.699051 4.202290 2.890744 19 H 2.429575 2.711254 3.411923 4.205044 2.887343 6 7 8 9 10 6 C 0.000000 7 C 1.402354 0.000000 8 H 3.415004 2.157611 0.000000 9 H 3.906349 3.414337 2.486678 0.000000 10 H 1.088428 2.164762 4.312261 4.994759 0.000000 11 H 2.158624 1.089404 2.485011 4.312261 2.486678 12 C 2.437265 2.794041 3.399155 2.158920 3.427781 13 C 1.393179 2.413658 3.883436 3.427781 2.158920 14 C 2.551893 3.815920 5.370265 4.618843 2.802492 15 H 2.890744 4.202290 5.894040 5.321969 2.875628 16 H 2.887342 4.205044 5.904157 5.336253 2.862874 17 C 3.757278 4.281133 4.704599 2.802491 4.618844 18 H 4.435142 4.823202 4.976174 2.875628 5.321970 19 H 4.447249 4.832125 4.976897 2.862873 5.336254 11 12 13 14 15 11 H 0.000000 12 C 3.883436 0.000000 13 C 3.399156 1.419237 0.000000 14 C 4.704599 2.460071 1.490551 0.000000 15 H 4.976174 3.218964 2.159501 1.110541 0.000000 16 H 4.976897 3.231006 2.162651 1.109291 1.750245 17 C 5.370265 1.490552 2.460072 2.698779 3.474045 18 H 5.894040 2.159501 3.218964 3.474045 4.015033 19 H 5.904157 2.162651 3.231006 3.491135 4.400576 16 17 18 19 16 H 0.000000 17 C 3.491135 0.000000 18 H 4.400575 1.110541 0.000000 19 H 4.060168 1.109291 1.750245 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 16 0 1.807546 0.000000 0.002424 2 8 0 2.536460 0.000001 1.251373 3 8 0 2.549872 -0.000001 -1.239257 4 6 0 -3.112354 0.697882 0.000970 5 6 0 -1.903654 1.408966 0.001632 6 6 0 -1.903654 -1.408966 0.001632 7 6 0 -3.112354 -0.697882 0.000970 8 1 0 -4.055850 1.242505 0.000380 9 1 0 -1.909026 2.497379 0.002903 10 1 0 -1.909027 -2.497380 0.002904 11 1 0 -4.055850 -1.242506 0.000380 12 6 0 -0.698725 0.709618 -0.001247 13 6 0 -0.698725 -0.709619 -0.001246 14 6 0 0.647528 -1.349390 -0.007487 15 1 0 0.779470 -2.007517 -0.892225 16 1 0 0.782945 -2.030083 0.857872 17 6 0 0.647528 1.349390 -0.007487 18 1 0 0.779470 2.007516 -0.892226 19 1 0 0.782945 2.030084 0.857870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277330 0.6758071 0.5999651 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9542191055 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\ar3015\Transition Structures Comp\Exercise 3\Chelotropic_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000989 0.000000 Ang= -0.11 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) = -0.101637620680 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 0.9971 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 16 -0.000036028 0.000000268 -0.000249540 2 8 -0.000037430 -0.000000170 0.000159254 3 8 0.000058544 -0.000000029 0.000042240 4 6 -0.000005368 0.000005166 0.000068357 5 6 0.000005111 0.000015268 -0.000115051 6 6 0.000004647 -0.000015372 -0.000115093 7 6 -0.000005412 -0.000005557 0.000068293 8 1 -0.000010843 0.000002570 0.000027072 9 1 0.000002089 0.000001019 -0.000002146 10 1 0.000002127 -0.000000752 -0.000002140 11 1 -0.000010635 -0.000002452 0.000027093 12 6 0.000017578 -0.000039840 0.000089718 13 6 0.000017572 0.000039964 0.000089755 14 6 0.000029673 -0.000020493 -0.000406510 15 1 0.000019767 -0.000051839 0.000170523 16 1 -0.000050288 0.000040203 0.000192099 17 6 0.000029363 0.000020826 -0.000406533 18 1 0.000019798 0.000051688 0.000170444 19 1 -0.000050265 -0.000040466 0.000192167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406533 RMS 0.000105395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127305 RMS 0.000056313 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.50D-05 DEPred=-9.70D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2217D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05872 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33079 0.33605 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46664 0.97519 Eigenvalues --- 0.97794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.39303790D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77559 -0.68656 -0.69091 0.60187 Iteration 1 RMS(Cart)= 0.00748083 RMS(Int)= 0.00003553 Iteration 2 RMS(Cart)= 0.00004000 RMS(Int)= 0.00001144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73290 R2 2.73379 0.00000 0.00015 -0.00016 0.00000 2.73379 R3 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R4 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R5 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R6 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R7 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R8 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R9 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R10 2.65007 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.63273 0.00002 0.00005 -0.00001 0.00005 2.63277 R13 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R14 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R15 2.81673 -0.00001 -0.00001 0.00000 -0.00001 2.81673 R16 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R17 2.09862 -0.00010 0.00044 -0.00100 -0.00055 2.09806 R18 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R19 2.09862 -0.00010 0.00044 -0.00100 -0.00055 2.09806 R20 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 A1 2.07447 0.00001 0.00008 0.00004 0.00013 2.07460 A2 1.91070 -0.00008 -0.00080 -0.00065 -0.00147 1.90923 A3 1.91070 -0.00008 -0.00080 -0.00065 -0.00147 1.90923 A4 1.90680 0.00006 0.00072 0.00062 0.00132 1.90812 A5 1.90680 0.00006 0.00072 0.00062 0.00132 1.90812 A6 1.72140 0.00002 0.00010 0.00003 0.00019 1.72159 A7 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A8 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A9 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A10 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A11 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A12 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A13 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A14 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A15 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A16 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A17 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A18 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A19 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A20 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A21 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A22 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A23 2.17208 -0.00001 -0.00005 -0.00004 -0.00009 2.17199 A24 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A25 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A26 1.95667 0.00005 0.00160 0.00028 0.00186 1.95854 A27 1.96210 -0.00004 -0.00154 -0.00026 -0.00181 1.96029 A28 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A29 1.95021 -0.00008 -0.00220 -0.00022 -0.00244 1.94777 A30 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A31 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A32 1.95667 0.00005 0.00160 0.00028 0.00186 1.95854 A33 1.96210 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A34 1.94443 0.00010 0.00226 0.00020 0.00244 1.94688 A35 1.95021 -0.00008 -0.00220 -0.00022 -0.00244 1.94777 A36 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 D1 1.98238 -0.00013 0.00984 0.00083 0.01067 1.99306 D2 -2.18404 0.00001 0.01340 0.00121 0.01463 -2.16941 D3 -0.14454 0.00002 0.01351 0.00128 0.01479 -0.12975 D4 -2.00148 -0.00012 0.00987 0.00086 0.01073 -1.99075 D5 0.11528 0.00001 0.01344 0.00124 0.01468 0.12996 D6 2.15478 0.00002 0.01355 0.00130 0.01485 2.16962 D7 -0.01234 -0.00002 0.01094 0.00175 0.01269 0.00036 D8 2.10443 0.00011 0.01451 0.00213 0.01665 2.12107 D9 -2.13926 0.00012 0.01462 0.00220 0.01681 -2.12245 D10 -1.98238 0.00013 -0.00983 -0.00083 -0.01067 -1.99306 D11 2.18404 -0.00001 -0.01340 -0.00121 -0.01463 2.16941 D12 0.14454 -0.00002 -0.01351 -0.00128 -0.01479 0.12975 D13 2.00148 0.00012 -0.00987 -0.00086 -0.01073 1.99075 D14 -0.11528 -0.00001 -0.01344 -0.00124 -0.01468 -0.12996 D15 -2.15478 -0.00002 -0.01355 -0.00130 -0.01485 -2.16962 D16 0.01234 0.00002 -0.01094 -0.00175 -0.01269 -0.00036 D17 -2.10443 -0.00011 -0.01451 -0.00213 -0.01665 -2.12107 D18 2.13926 -0.00012 -0.01462 -0.00220 -0.01681 2.12245 D19 -3.14024 0.00001 0.00078 -0.00101 -0.00022 -3.14046 D20 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D21 0.00143 0.00001 0.00153 -0.00173 -0.00020 0.00123 D22 -3.13860 -0.00006 0.00008 -0.00217 -0.00209 -3.14069 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14151 0.00000 0.00075 -0.00073 0.00002 -3.14149 D25 3.14151 0.00000 -0.00075 0.00073 -0.00002 3.14149 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00290 0.00005 0.00067 0.00144 0.00211 -0.00080 D28 3.13623 0.00011 0.00394 0.00059 0.00453 3.14075 D29 3.14025 -0.00001 -0.00079 0.00100 0.00021 3.14046 D30 -0.00380 0.00004 0.00248 0.00015 0.00263 -0.00117 D31 3.14024 -0.00001 -0.00079 0.00101 0.00022 3.14046 D32 -0.00143 -0.00001 -0.00153 0.00173 0.00020 -0.00123 D33 -0.00291 0.00005 0.00067 0.00144 0.00211 -0.00080 D34 3.13860 0.00006 -0.00008 0.00217 0.00209 3.14069 D35 0.00290 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D36 -3.13623 -0.00011 -0.00394 -0.00059 -0.00453 -3.14075 D37 -3.14025 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D38 0.00380 -0.00004 -0.00248 -0.00015 -0.00263 0.00117 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.13935 0.00005 0.00298 -0.00078 0.00221 3.14155 D41 -3.13935 -0.00005 -0.00298 0.00078 -0.00221 -3.14155 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.13504 -0.00007 0.00477 0.00208 0.00685 -3.14130 D44 -1.02341 0.00003 0.00789 0.00251 0.01041 -1.01300 D45 1.00042 0.00004 0.00800 0.00254 0.01054 1.01096 D46 -0.00891 -0.00002 0.00790 0.00127 0.00916 0.00026 D47 2.11583 0.00009 0.01102 0.00170 0.01272 2.12855 D48 -2.14352 0.00009 0.01113 0.00173 0.01285 -2.13067 D49 -3.13504 0.00007 -0.00477 -0.00208 -0.00685 3.14130 D50 1.02341 -0.00003 -0.00788 -0.00251 -0.01041 1.01300 D51 -1.00043 -0.00004 -0.00800 -0.00254 -0.01054 -1.01096 D52 0.00891 0.00002 -0.00790 -0.00127 -0.00916 -0.00026 D53 -2.11583 -0.00009 -0.01102 -0.00170 -0.01272 -2.12855 D54 2.14352 -0.00009 -0.01113 -0.00173 -0.01285 2.13067 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026128 0.001800 NO RMS Displacement 0.007481 0.001200 NO Predicted change in Energy=-4.493760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.753161 0.000052 0.116258 2 8 0 2.389470 -0.000943 1.414941 3 8 0 2.583567 0.001078 -1.068327 4 6 0 -3.151211 0.697849 -0.273153 5 6 0 -1.946443 1.408946 -0.175906 6 6 0 -1.946208 -1.408984 -0.178181 7 6 0 -3.151095 -0.697931 -0.274280 8 1 0 -4.091743 1.242447 -0.348270 9 1 0 -1.951952 2.497358 -0.174391 10 1 0 -1.951536 -2.497398 -0.178424 11 1 0 -4.091536 -1.242564 -0.350277 12 6 0 -0.745215 0.709608 -0.081065 13 6 0 -0.745097 -0.709600 -0.082211 14 6 0 0.596939 -1.349471 0.023811 15 1 0 0.799554 -2.017448 -0.839557 16 1 0 0.661074 -2.020404 0.905316 17 6 0 0.596714 1.349530 0.025990 18 1 0 0.799218 2.018934 -0.836298 19 1 0 0.660738 2.019049 0.908578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446191 0.000000 3 O 1.446658 2.490843 0.000000 4 C 4.969046 5.834134 5.831421 0.000000 5 C 3.969560 4.828946 4.826955 1.402349 0.000000 6 C 3.969560 4.828946 4.826955 2.428950 2.817931 7 C 4.969046 5.834134 5.831421 1.395781 2.428950 8 H 5.993515 6.830890 6.827828 1.089417 2.158644 9 H 4.477596 5.255038 5.253710 2.164766 1.088427 10 H 4.477597 5.255039 5.253710 3.414352 3.906348 11 H 5.993515 6.830890 6.827828 2.157628 3.415016 12 C 2.604666 3.545302 3.543655 2.413681 1.393204 13 C 2.604666 3.545302 3.543655 2.794058 2.437263 14 C 1.779496 2.639496 2.638832 4.281160 3.757331 15 H 2.427602 3.417146 2.703605 4.827235 4.440845 16 H 2.428478 2.706527 3.417255 4.828168 4.441692 17 C 1.779496 2.639496 2.638832 3.815903 2.551850 18 H 2.427602 3.417145 2.703605 4.203366 2.889093 19 H 2.428478 2.706527 3.417255 4.203928 2.888896 6 7 8 9 10 6 C 0.000000 7 C 1.402349 0.000000 8 H 3.415016 2.157628 0.000000 9 H 3.906348 3.414351 2.486713 0.000000 10 H 1.088427 2.164766 4.312282 4.994758 0.000000 11 H 2.158644 1.089417 2.485012 4.312282 2.486713 12 C 2.437263 2.794058 3.399201 2.158929 3.427766 13 C 1.393204 2.413681 3.883467 3.427766 2.158929 14 C 2.551850 3.815903 5.370309 4.618898 2.802385 15 H 2.889093 4.203367 5.898564 5.328855 2.869834 16 H 2.888897 4.203928 5.899741 5.329526 2.868405 17 C 3.757331 4.281160 4.704590 2.802384 4.618898 18 H 4.440845 4.827235 4.976204 2.869834 5.328855 19 H 4.441692 4.828168 4.976832 2.868405 5.329526 11 12 13 14 15 11 H 0.000000 12 C 3.883467 0.000000 13 C 3.399201 1.419209 0.000000 14 C 4.704590 2.460118 1.490548 0.000000 15 H 4.976204 3.224663 2.161015 1.110248 0.000000 16 H 4.976832 3.225455 2.161188 1.109647 1.750363 17 C 5.370309 1.490548 2.460118 2.699001 3.482363 18 H 5.898564 2.161015 3.224663 3.482363 4.036383 19 H 5.899741 2.161188 3.225455 3.483362 4.400972 16 17 18 19 16 H 0.000000 17 C 3.483362 0.000000 18 H 4.400972 1.110248 0.000000 19 H 4.039454 1.109647 1.750363 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 16 0 1.807489 0.000000 0.000139 2 8 0 2.544588 0.000000 1.244387 3 8 0 2.541536 0.000000 -1.246454 4 6 0 -3.112304 0.697890 -0.000458 5 6 0 -1.903605 1.408966 0.000555 6 6 0 -1.903605 -1.408966 0.000555 7 6 0 -3.112304 -0.697890 -0.000458 8 1 0 -4.055821 1.242506 -0.001344 9 1 0 -1.908956 2.497379 0.001617 10 1 0 -1.908956 -2.497379 0.001617 11 1 0 -4.055821 -1.242506 -0.001344 12 6 0 -0.698652 0.709604 0.000594 13 6 0 -0.698652 -0.709604 0.000594 14 6 0 0.647552 -1.349501 0.000586 15 1 0 0.781187 -2.018191 -0.875567 16 1 0 0.781241 -2.019727 0.874795 17 6 0 0.647552 1.349501 0.000586 18 1 0 0.781187 2.018191 -0.875568 19 1 0 0.781241 2.019727 0.874794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275506 0.6758379 0.5999868 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9540814728 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\ar3015\Transition Structures Comp\Exercise 3\Chelotropic_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000398 0.000000 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) = -0.101644661126 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9971 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 16 0.000017477 0.000000252 -0.000292798 2 8 0.000048209 -0.000000145 0.000174457 3 8 -0.000058105 -0.000000115 0.000132169 4 6 0.000002094 0.000003707 -0.000005397 5 6 -0.000006010 0.000003061 0.000014775 6 6 -0.000006106 -0.000003113 0.000014756 7 6 0.000002113 -0.000003748 -0.000005401 8 1 -0.000002447 -0.000000395 0.000013126 9 1 0.000003598 0.000000638 -0.000030586 10 1 0.000003598 -0.000000566 -0.000030585 11 1 -0.000002428 0.000000382 0.000013131 12 6 -0.000000934 -0.000014431 0.000029241 13 6 -0.000000947 0.000014465 0.000029234 14 6 0.000016126 -0.000012751 -0.000218025 15 1 -0.000029355 0.000037891 0.000097643 16 1 0.000013195 -0.000027504 0.000092329 17 6 0.000016085 0.000013052 -0.000218024 18 1 -0.000029348 -0.000038042 0.000097575 19 1 0.000013185 0.000027364 0.000092378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292798 RMS 0.000070480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177875 RMS 0.000030959 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.04D-06 DEPred=-4.49D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.16D-02 DXNew= 8.4853D-01 2.1487D-01 Trust test= 1.57D+00 RLast= 7.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32578 Eigenvalues --- 0.32602 0.32617 0.33078 0.33635 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46659 0.97480 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.12690413D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48323 -0.71765 0.09014 0.42640 -0.28212 Iteration 1 RMS(Cart)= 0.00077675 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73290 0.00018 0.00013 0.00016 0.00029 2.73319 R2 2.73379 -0.00014 -0.00006 -0.00016 -0.00022 2.73357 R3 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R4 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R5 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R6 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R7 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R8 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R9 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R12 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R13 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R14 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R15 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R16 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R17 2.09806 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R18 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R19 2.09806 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R20 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 A1 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 A2 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A3 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A4 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A5 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A6 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A7 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A8 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A9 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A10 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A11 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A12 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A13 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A14 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A15 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A18 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A19 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A20 2.17198 0.00000 -0.00002 0.00001 -0.00001 2.17197 A21 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A22 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A23 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A24 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A25 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A26 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A27 1.96029 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A28 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A29 1.94777 -0.00001 -0.00053 0.00001 -0.00052 1.94725 A30 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A31 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A32 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A33 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A34 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A35 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A36 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 D1 1.99306 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D2 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D3 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D4 -1.99075 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D5 0.12996 0.00000 -0.00002 0.00011 0.00010 0.13006 D6 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D7 0.00036 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D8 2.12107 0.00002 0.00078 -0.00006 0.00073 2.12180 D9 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D10 -1.99306 0.00003 0.00092 0.00008 0.00100 -1.99206 D11 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D12 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D13 1.99075 0.00003 0.00089 0.00006 0.00095 1.99171 D14 -0.12996 0.00000 0.00002 -0.00011 -0.00010 -0.13006 D15 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D16 -0.00036 0.00001 0.00009 0.00023 0.00032 -0.00003 D17 -2.12107 -0.00002 -0.00078 0.00006 -0.00073 -2.12180 D18 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 D19 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D20 0.00080 -0.00001 -0.00059 -0.00019 -0.00078 0.00002 D21 0.00123 -0.00001 -0.00106 -0.00008 -0.00113 0.00010 D22 -3.14069 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D25 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D28 3.14075 0.00002 0.00102 -0.00014 0.00088 -3.14155 D29 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D30 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D31 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D32 -0.00123 0.00001 0.00106 0.00008 0.00113 -0.00010 D33 -0.00080 0.00001 0.00059 0.00019 0.00078 -0.00002 D34 3.14069 0.00001 0.00080 0.00000 0.00080 3.14149 D35 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D36 -3.14075 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D37 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D38 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D41 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D44 -1.01300 0.00002 0.00034 0.00052 0.00087 -1.01214 D45 1.01096 0.00002 0.00040 0.00052 0.00091 1.01187 D46 0.00026 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D47 2.12855 0.00002 0.00076 0.00020 0.00097 2.12951 D48 -2.13067 0.00003 0.00081 0.00020 0.00101 -2.12966 D49 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D50 1.01300 -0.00002 -0.00034 -0.00052 -0.00087 1.01214 D51 -1.01096 -0.00002 -0.00040 -0.00052 -0.00091 -1.01187 D52 -0.00026 0.00001 0.00007 0.00016 0.00023 -0.00003 D53 -2.12855 -0.00002 -0.00076 -0.00020 -0.00097 -2.12951 D54 2.13067 -0.00003 -0.00081 -0.00020 -0.00101 2.12966 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002870 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-3.230027D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.753198 0.000052 0.116027 2 8 0 2.388108 -0.000944 1.415564 3 8 0 2.584810 0.001077 -1.067569 4 6 0 -3.151259 0.697851 -0.272564 5 6 0 -1.946407 1.408948 -0.176388 6 6 0 -1.946172 -1.408985 -0.178663 7 6 0 -3.151143 -0.697935 -0.273691 8 1 0 -4.091867 1.242440 -0.346827 9 1 0 -1.951816 2.497362 -0.175909 10 1 0 -1.951401 -2.497400 -0.179942 11 1 0 -4.091661 -1.242560 -0.348833 12 6 0 -0.745166 0.709598 -0.081671 13 6 0 -0.745047 -0.709589 -0.082817 14 6 0 0.596989 -1.349474 0.023192 15 1 0 0.799640 -2.018169 -0.839240 16 1 0 0.660932 -2.019640 0.905618 17 6 0 0.596764 1.349534 0.025371 18 1 0 0.799303 2.019654 -0.835980 19 1 0 0.660596 2.018285 0.908878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446343 0.000000 3 O 1.446541 2.490913 0.000000 4 C 4.969067 5.832896 5.832668 0.000000 5 C 3.969580 4.828056 4.827860 1.402347 0.000000 6 C 3.969580 4.828056 4.827860 2.428953 2.817934 7 C 4.969067 5.832897 5.832668 1.395786 2.428953 8 H 5.993542 6.829503 6.829237 1.089420 2.158651 9 H 4.477601 5.254452 5.254282 2.164774 1.088428 10 H 4.477601 5.254452 5.254282 3.414362 3.906352 11 H 5.993542 6.829503 6.829237 2.157630 3.415017 12 C 2.604680 3.544571 3.544395 2.413683 1.393213 13 C 2.604680 3.544571 3.544395 2.794056 2.437257 14 C 1.779511 2.639193 2.639163 4.281165 3.757338 15 H 2.427967 3.417099 2.704870 4.827783 4.441314 16 H 2.428097 2.705238 3.417320 4.827595 4.441190 17 C 1.779511 2.639193 2.639163 3.815906 2.551853 18 H 2.427967 3.417099 2.704870 4.203754 2.889109 19 H 2.428097 2.705238 3.417320 4.203521 2.888868 6 7 8 9 10 6 C 0.000000 7 C 1.402347 0.000000 8 H 3.415017 2.157630 0.000000 9 H 3.906352 3.414362 2.486737 0.000000 10 H 1.088428 2.164774 4.312291 4.994763 0.000000 11 H 2.158651 1.089420 2.485001 4.312291 2.486737 12 C 2.437257 2.794056 3.399212 2.158932 3.427754 13 C 1.393213 2.413683 3.883468 3.427754 2.158932 14 C 2.551853 3.815906 5.370317 4.618896 2.802371 15 H 2.889109 4.203754 5.899227 5.329215 2.869243 16 H 2.888868 4.203521 5.899058 5.329114 2.868968 17 C 3.757338 4.281165 4.704601 2.802371 4.618896 18 H 4.441314 4.827783 4.976634 2.869243 5.329215 19 H 4.441190 4.827595 4.976408 2.868968 5.329115 11 12 13 14 15 11 H 0.000000 12 C 3.883468 0.000000 13 C 3.399212 1.419188 0.000000 14 C 4.704601 2.460113 1.490554 0.000000 15 H 4.976634 3.225065 2.161160 1.109959 0.000000 16 H 4.976408 3.224995 2.161022 1.109904 1.750364 17 C 5.370317 1.490554 2.460113 2.699010 3.482834 18 H 5.899227 2.161160 3.225065 3.482834 4.037824 19 H 5.899058 2.161022 3.224995 3.482856 4.400933 16 17 18 19 16 H 0.000000 17 C 3.482856 0.000000 18 H 4.400933 1.109959 0.000000 19 H 4.037926 1.109904 1.750364 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 16 0 1.807506 0.000000 0.000072 2 8 0 2.543202 0.000000 1.245327 3 8 0 2.542909 0.000000 -1.245586 4 6 0 -3.112308 0.697893 0.000001 5 6 0 -1.903610 1.408967 0.000013 6 6 0 -1.903610 -1.408967 0.000013 7 6 0 -3.112308 -0.697893 0.000001 8 1 0 -4.055833 1.242500 -0.000083 9 1 0 -1.908944 2.497382 0.000035 10 1 0 -1.908944 -2.497382 0.000035 11 1 0 -4.055833 -1.242500 -0.000083 12 6 0 -0.698654 0.709594 0.000000 13 6 0 -0.698654 -0.709594 0.000000 14 6 0 0.647551 -1.349505 0.000062 15 1 0 0.781348 -2.018912 -0.875153 16 1 0 0.781067 -2.018963 0.875211 17 6 0 0.647551 1.349505 0.000062 18 1 0 0.781348 2.018912 -0.875153 19 1 0 0.781067 2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275184 0.6758337 0.5999857 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9535778880 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\ar3015\Transition Structures Comp\Exercise 3\Chelotropic_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000071 0.000000 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) = -0.101645178998 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9971 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 16 0.000007370 0.000000118 -0.000146976 2 8 0.000031614 -0.000000052 0.000070783 3 8 -0.000039931 -0.000000057 0.000071285 4 6 0.000003568 0.000004567 -0.000005016 5 6 -0.000004735 0.000000079 0.000000148 6 6 -0.000004670 -0.000000073 0.000000166 7 6 0.000003557 -0.000004525 -0.000005033 8 1 0.000000283 -0.000000513 0.000003371 9 1 0.000000349 -0.000000377 -0.000000811 10 1 0.000000353 0.000000360 -0.000000814 11 1 0.000000266 0.000000502 0.000003370 12 6 0.000001217 0.000000187 -0.000001932 13 6 0.000001210 -0.000000213 -0.000001910 14 6 0.000000543 0.000001522 -0.000010126 15 1 -0.000008929 0.000005559 0.000007057 16 1 0.000008144 -0.000006228 0.000009746 17 6 0.000000573 -0.000001494 -0.000010117 18 1 -0.000008928 -0.000005578 0.000007058 19 1 0.000008145 0.000006214 0.000009751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146976 RMS 0.000024946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081283 RMS 0.000011116 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.18D-07 DEPred=-3.23D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.90D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02615 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06326 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27387 0.27463 0.30562 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33082 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44110 0.45689 0.46113 0.46656 0.92306 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.63317608D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18753 -0.20164 -0.00442 0.03178 -0.01325 Iteration 1 RMS(Cart)= 0.00008322 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 R2 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 R3 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36278 R4 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36278 R5 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R6 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R7 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R8 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R9 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R13 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R14 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R15 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R16 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R17 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R18 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R19 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R20 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 A1 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 A2 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A3 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A4 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A5 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A6 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A7 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A8 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A9 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A10 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A11 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A12 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A13 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A14 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A15 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A18 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A19 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A20 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A21 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A22 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A23 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A24 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A25 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A26 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A27 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A28 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A29 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A30 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A31 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A32 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A33 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A34 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A35 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A36 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 D1 1.99206 0.00000 -0.00019 0.00004 -0.00015 1.99191 D2 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D3 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D4 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D5 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D6 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D7 0.00003 0.00000 -0.00014 0.00008 -0.00005 -0.00002 D8 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D9 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D10 -1.99206 0.00000 0.00019 -0.00004 0.00015 -1.99191 D11 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D12 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D13 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D14 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D15 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D16 -0.00003 0.00000 0.00014 -0.00008 0.00005 0.00002 D17 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D18 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D19 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14154 D20 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D21 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D22 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D25 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D28 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D29 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D30 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D31 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14154 D32 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D33 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D34 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D35 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D36 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D37 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14154 D38 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D41 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D44 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D45 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01196 D46 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D47 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D48 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D49 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D50 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D51 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01196 D52 -0.00003 0.00000 0.00010 -0.00006 0.00004 0.00001 D53 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D54 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.429550D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4463 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4465 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.7795 -DE/DX = 0.0 ! ! R4 R(1,17) 1.7795 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4023 -DE/DX = 0.0 ! ! R6 R(4,7) 1.3958 -DE/DX = 0.0 ! ! R7 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R9 R(5,12) 1.3932 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4023 -DE/DX = 0.0 ! ! R11 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.3932 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0894 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4192 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4906 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4906 -DE/DX = 0.0 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1099 -DE/DX = 0.0 ! ! R19 R(17,18) 1.11 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1099 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.869 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.364 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.364 -DE/DX = 0.0 ! ! A4 A(3,1,14) 109.3527 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.3527 -DE/DX = 0.0 ! ! A6 A(14,1,17) 98.6392 -DE/DX = 0.0 ! ! A7 A(5,4,7) 120.4682 -DE/DX = 0.0 ! ! A8 A(5,4,8) 119.5381 -DE/DX = 0.0 ! ! A9 A(7,4,8) 119.9938 -DE/DX = 0.0 ! ! A10 A(4,5,9) 120.1874 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.4004 -DE/DX = 0.0 ! ! A12 A(9,5,12) 120.4122 -DE/DX = 0.0 ! ! A13 A(7,6,10) 120.1874 -DE/DX = 0.0 ! ! A14 A(7,6,13) 119.4004 -DE/DX = 0.0 ! ! A15 A(10,6,13) 120.4122 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.4682 -DE/DX = 0.0 ! ! A17 A(4,7,11) 119.9938 -DE/DX = 0.0 ! ! A18 A(6,7,11) 119.5381 -DE/DX = 0.0 ! ! A19 A(5,12,13) 120.1315 -DE/DX = 0.0 ! ! A20 A(5,12,17) 124.4447 -DE/DX = 0.0 ! ! A21 A(13,12,17) 115.4238 -DE/DX = 0.0 ! ! A22 A(6,13,12) 120.1315 -DE/DX = 0.0 ! ! A23 A(6,13,14) 124.4447 -DE/DX = 0.0 ! ! A24 A(12,13,14) 115.4238 -DE/DX = 0.0 ! ! A25 A(1,14,13) 105.2566 -DE/DX = 0.0 ! ! A26 A(1,14,15) 112.2587 -DE/DX = 0.0 ! ! A27 A(1,14,16) 112.2717 -DE/DX = 0.0 ! ! A28 A(13,14,15) 111.577 -DE/DX = 0.0 ! ! A29 A(13,14,16) 111.5692 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0913 -DE/DX = 0.0 ! ! A31 A(1,17,12) 105.2566 -DE/DX = 0.0 ! ! A32 A(1,17,18) 112.2587 -DE/DX = 0.0 ! ! A33 A(1,17,19) 112.2717 -DE/DX = 0.0 ! ! A34 A(12,17,18) 111.5769 -DE/DX = 0.0 ! ! A35 A(12,17,19) 111.5692 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0913 -DE/DX = 0.0 ! ! D1 D(2,1,14,13) 114.1365 -DE/DX = 0.0 ! ! D2 D(2,1,14,15) -124.2954 -DE/DX = 0.0 ! ! D3 D(2,1,14,16) -7.4295 -DE/DX = 0.0 ! ! D4 D(3,1,14,13) -114.1163 -DE/DX = 0.0 ! ! D5 D(3,1,14,15) 7.4518 -DE/DX = 0.0 ! ! D6 D(3,1,14,16) 124.3176 -DE/DX = 0.0 ! ! D7 D(17,1,14,13) 0.002 -DE/DX = 0.0 ! ! D8 D(17,1,14,15) 121.5701 -DE/DX = 0.0 ! ! D9 D(17,1,14,16) -121.5641 -DE/DX = 0.0 ! ! D10 D(2,1,17,12) -114.1365 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) 124.2954 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) 7.4295 -DE/DX = 0.0 ! ! D13 D(3,1,17,12) 114.1163 -DE/DX = 0.0 ! ! D14 D(3,1,17,18) -7.4518 -DE/DX = 0.0 ! ! D15 D(3,1,17,19) -124.3176 -DE/DX = 0.0 ! ! D16 D(14,1,17,12) -0.002 -DE/DX = 0.0 ! ! D17 D(14,1,17,18) -121.5701 -DE/DX = 0.0 ! ! D18 D(14,1,17,19) 121.5641 -DE/DX = 0.0 ! ! D19 D(7,4,5,9) 180.0013 -DE/DX = 0.0 ! ! D20 D(7,4,5,12) 0.0012 -DE/DX = 0.0 ! ! D21 D(8,4,5,9) 0.0058 -DE/DX = 0.0 ! ! D22 D(8,4,5,12) 180.0056 -DE/DX = 0.0 ! ! D23 D(5,4,7,6) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,7,11) 180.0045 -DE/DX = 0.0 ! ! D25 D(8,4,7,6) -180.0045 -DE/DX = 0.0 ! ! D26 D(8,4,7,11) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,12,13) -0.0012 -DE/DX = 0.0 ! ! D28 D(4,5,12,17) -179.9977 -DE/DX = 0.0 ! ! D29 D(9,5,12,13) -180.0013 -DE/DX = 0.0 ! ! D30 D(9,5,12,17) 0.0022 -DE/DX = 0.0 ! ! D31 D(10,6,7,4) -180.0013 -DE/DX = 0.0 ! ! D32 D(10,6,7,11) -0.0058 -DE/DX = 0.0 ! ! D33 D(13,6,7,4) -0.0012 -DE/DX = 0.0 ! ! D34 D(13,6,7,11) -180.0056 -DE/DX = 0.0 ! ! D35 D(7,6,13,12) 0.0012 -DE/DX = 0.0 ! ! D36 D(7,6,13,14) 179.9977 -DE/DX = 0.0 ! ! D37 D(10,6,13,12) 180.0013 -DE/DX = 0.0 ! ! D38 D(10,6,13,14) -0.0022 -DE/DX = 0.0 ! ! D39 D(5,12,13,6) 0.0 -DE/DX = 0.0 ! ! D40 D(5,12,13,14) -179.9968 -DE/DX = 0.0 ! ! D41 D(17,12,13,6) 179.9968 -DE/DX = 0.0 ! ! D42 D(17,12,13,14) 0.0 -DE/DX = 0.0 ! ! D43 D(5,12,17,1) 179.9981 -DE/DX = 0.0 ! ! D44 D(5,12,17,18) -57.9912 -DE/DX = 0.0 ! ! D45 D(5,12,17,19) 57.976 -DE/DX = 0.0 ! ! D46 D(13,12,17,1) 0.0014 -DE/DX = 0.0 ! ! D47 D(13,12,17,18) 122.0121 -DE/DX = 0.0 ! ! D48 D(13,12,17,19) -122.0207 -DE/DX = 0.0 ! ! D49 D(6,13,14,1) -179.9981 -DE/DX = 0.0 ! ! D50 D(6,13,14,15) 57.9912 -DE/DX = 0.0 ! ! D51 D(6,13,14,16) -57.976 -DE/DX = 0.0 ! ! D52 D(12,13,14,1) -0.0014 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) -122.0121 -DE/DX = 0.0 ! ! D54 D(12,13,14,16) 122.0206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.753198 0.000052 0.116027 2 8 0 2.388108 -0.000944 1.415564 3 8 0 2.584810 0.001077 -1.067569 4 6 0 -3.151259 0.697851 -0.272564 5 6 0 -1.946407 1.408948 -0.176388 6 6 0 -1.946172 -1.408985 -0.178663 7 6 0 -3.151143 -0.697935 -0.273691 8 1 0 -4.091867 1.242440 -0.346827 9 1 0 -1.951816 2.497362 -0.175909 10 1 0 -1.951401 -2.497400 -0.179942 11 1 0 -4.091661 -1.242560 -0.348833 12 6 0 -0.745166 0.709598 -0.081671 13 6 0 -0.745047 -0.709589 -0.082817 14 6 0 0.596989 -1.349474 0.023192 15 1 0 0.799640 -2.018169 -0.839240 16 1 0 0.660932 -2.019640 0.905618 17 6 0 0.596764 1.349534 0.025371 18 1 0 0.799303 2.019654 -0.835980 19 1 0 0.660596 2.018285 0.908878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446343 0.000000 3 O 1.446541 2.490913 0.000000 4 C 4.969067 5.832896 5.832668 0.000000 5 C 3.969580 4.828056 4.827860 1.402347 0.000000 6 C 3.969580 4.828056 4.827860 2.428953 2.817934 7 C 4.969067 5.832897 5.832668 1.395786 2.428953 8 H 5.993542 6.829503 6.829237 1.089420 2.158651 9 H 4.477601 5.254452 5.254282 2.164774 1.088428 10 H 4.477601 5.254452 5.254282 3.414362 3.906352 11 H 5.993542 6.829503 6.829237 2.157630 3.415017 12 C 2.604680 3.544571 3.544395 2.413683 1.393213 13 C 2.604680 3.544571 3.544395 2.794056 2.437257 14 C 1.779511 2.639193 2.639163 4.281165 3.757338 15 H 2.427967 3.417099 2.704870 4.827783 4.441314 16 H 2.428097 2.705238 3.417320 4.827595 4.441190 17 C 1.779511 2.639193 2.639163 3.815906 2.551853 18 H 2.427967 3.417099 2.704870 4.203754 2.889109 19 H 2.428097 2.705238 3.417320 4.203521 2.888868 6 7 8 9 10 6 C 0.000000 7 C 1.402347 0.000000 8 H 3.415017 2.157630 0.000000 9 H 3.906352 3.414362 2.486737 0.000000 10 H 1.088428 2.164774 4.312291 4.994763 0.000000 11 H 2.158651 1.089420 2.485001 4.312291 2.486737 12 C 2.437257 2.794056 3.399212 2.158932 3.427754 13 C 1.393213 2.413683 3.883468 3.427754 2.158932 14 C 2.551853 3.815906 5.370317 4.618896 2.802371 15 H 2.889109 4.203754 5.899227 5.329215 2.869243 16 H 2.888868 4.203521 5.899058 5.329114 2.868968 17 C 3.757338 4.281165 4.704601 2.802371 4.618896 18 H 4.441314 4.827783 4.976634 2.869243 5.329215 19 H 4.441190 4.827595 4.976408 2.868968 5.329115 11 12 13 14 15 11 H 0.000000 12 C 3.883468 0.000000 13 C 3.399212 1.419188 0.000000 14 C 4.704601 2.460113 1.490554 0.000000 15 H 4.976634 3.225065 2.161160 1.109959 0.000000 16 H 4.976408 3.224995 2.161022 1.109904 1.750364 17 C 5.370317 1.490554 2.460113 2.699010 3.482834 18 H 5.899227 2.161160 3.225065 3.482834 4.037824 19 H 5.899058 2.161022 3.224995 3.482856 4.400933 16 17 18 19 16 H 0.000000 17 C 3.482856 0.000000 18 H 4.400933 1.109959 0.000000 19 H 4.037926 1.109904 1.750364 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 16 0 1.807506 0.000000 0.000072 2 8 0 2.543202 0.000000 1.245327 3 8 0 2.542909 0.000000 -1.245586 4 6 0 -3.112308 0.697893 0.000001 5 6 0 -1.903610 1.408967 0.000013 6 6 0 -1.903610 -1.408967 0.000013 7 6 0 -3.112308 -0.697893 0.000001 8 1 0 -4.055833 1.242500 -0.000083 9 1 0 -1.908944 2.497382 0.000035 10 1 0 -1.908944 -2.497382 0.000035 11 1 0 -4.055833 -1.242500 -0.000083 12 6 0 -0.698654 0.709594 0.000000 13 6 0 -0.698654 -0.709594 0.000000 14 6 0 0.647551 -1.349505 0.000062 15 1 0 0.781348 -2.018912 -0.875153 16 1 0 0.781067 -2.018963 0.875211 17 6 0 0.647551 1.349505 0.000062 18 1 0 0.781348 2.018912 -0.875153 19 1 0 0.781067 2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275184 0.6758337 0.5999857 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.555580 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.924114 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.924260 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169651 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.137211 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842475 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.956972 13 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772861 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772888 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797111 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 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 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 S 2.444420 2 O -0.924114 3 O -0.924260 4 C -0.137211 5 C -0.169651 6 C -0.169651 7 C -0.137211 8 H 0.151145 9 H 0.157525 10 H 0.157525 11 H 0.151145 12 C 0.043028 13 C 0.043028 14 C -0.797111 15 H 0.227139 16 H 0.227112 17 C -0.797111 18 H 0.227139 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.444420 2 O -0.924114 3 O -0.924260 4 C 0.013934 5 C -0.012125 6 C -0.012125 7 C 0.013934 12 C 0.043028 13 C 0.043028 14 C -0.342860 17 C -0.342860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535778880D+02 E-N=-6.097491666996D+02 KE=-3.445633013441D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C8H8O2S1|AR3015|21-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,1.7531975692,0.0000522635,0.1160268832|O,2.388108 1143,-0.0009440374,1.415563797|O,2.5848101684,0.0010770126,-1.06756928 96|C,-3.1512591814,0.6978511487,-0.2725643863|C,-1.9464068974,1.408947 8312,-0.1763877734|C,-1.9461723671,-1.4089851491,-0.1786631569|C,-3.15 11430038,-0.6979347003,-0.2736914115|H,-4.091867465,1.242440263,-0.346 8266545|H,-1.9518162965,2.4973621117,-0.1759093613|H,-1.9514005859,-2. 4973996354,-0.1799423782|H,-4.0916605905,-1.2425597553,-0.3488331513|C ,-0.7451655909,0.7095980731,-0.0816710301|C,-0.7450474588,-0.709589281 8,-0.0828169583|C,0.5969888517,-1.3494742739,0.0231922748|H,0.79963953 99,-2.0181686886,-0.8392400126|H,0.6609318693,-2.0196397926,0.90561830 02|C,0.5967641721,1.3495344517,0.0253712812|H,0.7993033235,2.019654218 9,-0.8359802197|H,0.6605958288,2.018284931,0.9088782473||Version=EM64W -G09RevD.01|State=1-A|HF=-0.1016452|RMSD=4.141e-009|RMSF=2.495e-005|Di pole=-2.1893832,-0.0000426,-0.172878|PG=C01 [X(C8H8O2S1)]||@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 18:16:09 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\ar3015\Transition Structures Comp\Exercise 3\Chelotropic_product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.7531975692,0.0000522635,0.1160268832 O,0,2.3881081143,-0.0009440374,1.415563797 O,0,2.5848101684,0.0010770126,-1.0675692896 C,0,-3.1512591814,0.6978511487,-0.2725643863 C,0,-1.9464068974,1.4089478312,-0.1763877734 C,0,-1.9461723671,-1.4089851491,-0.1786631569 C,0,-3.1511430038,-0.6979347003,-0.2736914115 H,0,-4.091867465,1.242440263,-0.3468266545 H,0,-1.9518162965,2.4973621117,-0.1759093613 H,0,-1.9514005859,-2.4973996354,-0.1799423782 H,0,-4.0916605905,-1.2425597553,-0.3488331513 C,0,-0.7451655909,0.7095980731,-0.0816710301 C,0,-0.7450474588,-0.7095892818,-0.0828169583 C,0,0.5969888517,-1.3494742739,0.0231922748 H,0,0.7996395399,-2.0181686886,-0.8392400126 H,0,0.6609318693,-2.0196397926,0.9056183002 C,0,0.5967641721,1.3495344517,0.0253712812 H,0,0.7993033235,2.0196542189,-0.8359802197 H,0,0.6605958288,2.018284931,0.9088782473 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4463 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4465 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.7795 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.7795 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4023 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.3958 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.0894 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.3932 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.3932 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0894 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4192 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4906 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.4906 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.11 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.11 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1099 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.869 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 109.364 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.364 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 109.3527 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 109.3527 calculate D2E/DX2 analytically ! ! A6 A(14,1,17) 98.6392 calculate D2E/DX2 analytically ! ! A7 A(5,4,7) 120.4682 calculate D2E/DX2 analytically ! ! A8 A(5,4,8) 119.5381 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 119.9938 calculate D2E/DX2 analytically ! ! A10 A(4,5,9) 120.1874 calculate D2E/DX2 analytically ! ! A11 A(4,5,12) 119.4004 calculate D2E/DX2 analytically ! ! A12 A(9,5,12) 120.4122 calculate D2E/DX2 analytically ! ! A13 A(7,6,10) 120.1874 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 119.4004 calculate D2E/DX2 analytically ! ! A15 A(10,6,13) 120.4122 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.4682 calculate D2E/DX2 analytically ! ! A17 A(4,7,11) 119.9938 calculate D2E/DX2 analytically ! ! A18 A(6,7,11) 119.5381 calculate D2E/DX2 analytically ! ! A19 A(5,12,13) 120.1315 calculate D2E/DX2 analytically ! ! A20 A(5,12,17) 124.4447 calculate D2E/DX2 analytically ! ! A21 A(13,12,17) 115.4238 calculate D2E/DX2 analytically ! ! A22 A(6,13,12) 120.1315 calculate D2E/DX2 analytically ! ! A23 A(6,13,14) 124.4447 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 115.4238 calculate D2E/DX2 analytically ! ! A25 A(1,14,13) 105.2566 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 112.2587 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 112.2717 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 111.577 calculate D2E/DX2 analytically ! ! A29 A(13,14,16) 111.5692 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 104.0913 calculate D2E/DX2 analytically ! ! A31 A(1,17,12) 105.2566 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 112.2587 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 112.2717 calculate D2E/DX2 analytically ! ! A34 A(12,17,18) 111.5769 calculate D2E/DX2 analytically ! ! A35 A(12,17,19) 111.5692 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 104.0913 calculate D2E/DX2 analytically ! ! D1 D(2,1,14,13) 114.1365 calculate D2E/DX2 analytically ! ! D2 D(2,1,14,15) -124.2954 calculate D2E/DX2 analytically ! ! D3 D(2,1,14,16) -7.4295 calculate D2E/DX2 analytically ! ! D4 D(3,1,14,13) -114.1163 calculate D2E/DX2 analytically ! ! D5 D(3,1,14,15) 7.4518 calculate D2E/DX2 analytically ! ! D6 D(3,1,14,16) 124.3176 calculate D2E/DX2 analytically ! ! D7 D(17,1,14,13) 0.002 calculate D2E/DX2 analytically ! ! D8 D(17,1,14,15) 121.5701 calculate D2E/DX2 analytically ! ! D9 D(17,1,14,16) -121.5641 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,12) -114.1365 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,18) 124.2954 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,19) 7.4295 calculate D2E/DX2 analytically ! ! D13 D(3,1,17,12) 114.1163 calculate D2E/DX2 analytically ! ! D14 D(3,1,17,18) -7.4518 calculate D2E/DX2 analytically ! ! D15 D(3,1,17,19) -124.3176 calculate D2E/DX2 analytically ! ! D16 D(14,1,17,12) -0.002 calculate D2E/DX2 analytically ! ! D17 D(14,1,17,18) -121.5701 calculate D2E/DX2 analytically ! ! D18 D(14,1,17,19) 121.5641 calculate D2E/DX2 analytically ! ! D19 D(7,4,5,9) -179.9987 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,12) 0.0012 calculate D2E/DX2 analytically ! ! D21 D(8,4,5,9) 0.0058 calculate D2E/DX2 analytically ! ! D22 D(8,4,5,12) -179.9944 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,6) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,11) -179.9955 calculate D2E/DX2 analytically ! ! D25 D(8,4,7,6) 179.9955 calculate D2E/DX2 analytically ! ! D26 D(8,4,7,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,12,13) -0.0012 calculate D2E/DX2 analytically ! ! D28 D(4,5,12,17) -179.9977 calculate D2E/DX2 analytically ! ! D29 D(9,5,12,13) 179.9987 calculate D2E/DX2 analytically ! ! D30 D(9,5,12,17) 0.0022 calculate D2E/DX2 analytically ! ! D31 D(10,6,7,4) 179.9987 calculate D2E/DX2 analytically ! ! D32 D(10,6,7,11) -0.0058 calculate D2E/DX2 analytically ! ! D33 D(13,6,7,4) -0.0012 calculate D2E/DX2 analytically ! ! D34 D(13,6,7,11) 179.9944 calculate D2E/DX2 analytically ! ! D35 D(7,6,13,12) 0.0012 calculate D2E/DX2 analytically ! ! D36 D(7,6,13,14) 179.9977 calculate D2E/DX2 analytically ! ! D37 D(10,6,13,12) -179.9987 calculate D2E/DX2 analytically ! ! D38 D(10,6,13,14) -0.0022 calculate D2E/DX2 analytically ! ! D39 D(5,12,13,6) 0.0 calculate D2E/DX2 analytically ! ! D40 D(5,12,13,14) -179.9968 calculate D2E/DX2 analytically ! ! D41 D(17,12,13,6) 179.9968 calculate D2E/DX2 analytically ! ! D42 D(17,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D43 D(5,12,17,1) 179.9981 calculate D2E/DX2 analytically ! ! D44 D(5,12,17,18) -57.9912 calculate D2E/DX2 analytically ! ! D45 D(5,12,17,19) 57.976 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,1) 0.0014 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,18) 122.0121 calculate D2E/DX2 analytically ! ! D48 D(13,12,17,19) -122.0207 calculate D2E/DX2 analytically ! ! D49 D(6,13,14,1) -179.9981 calculate D2E/DX2 analytically ! ! D50 D(6,13,14,15) 57.9912 calculate D2E/DX2 analytically ! ! D51 D(6,13,14,16) -57.976 calculate D2E/DX2 analytically ! ! D52 D(12,13,14,1) -0.0014 calculate D2E/DX2 analytically ! ! D53 D(12,13,14,15) -122.0121 calculate D2E/DX2 analytically ! ! D54 D(12,13,14,16) 122.0206 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 16 0 1.753198 0.000052 0.116027 2 8 0 2.388108 -0.000944 1.415564 3 8 0 2.584810 0.001077 -1.067569 4 6 0 -3.151259 0.697851 -0.272564 5 6 0 -1.946407 1.408948 -0.176388 6 6 0 -1.946172 -1.408985 -0.178663 7 6 0 -3.151143 -0.697935 -0.273691 8 1 0 -4.091867 1.242440 -0.346827 9 1 0 -1.951816 2.497362 -0.175909 10 1 0 -1.951401 -2.497400 -0.179942 11 1 0 -4.091661 -1.242560 -0.348833 12 6 0 -0.745166 0.709598 -0.081671 13 6 0 -0.745047 -0.709589 -0.082817 14 6 0 0.596989 -1.349474 0.023192 15 1 0 0.799640 -2.018169 -0.839240 16 1 0 0.660932 -2.019640 0.905618 17 6 0 0.596764 1.349534 0.025371 18 1 0 0.799303 2.019654 -0.835980 19 1 0 0.660596 2.018285 0.908878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446343 0.000000 3 O 1.446541 2.490913 0.000000 4 C 4.969067 5.832896 5.832668 0.000000 5 C 3.969580 4.828056 4.827860 1.402347 0.000000 6 C 3.969580 4.828056 4.827860 2.428953 2.817934 7 C 4.969067 5.832897 5.832668 1.395786 2.428953 8 H 5.993542 6.829503 6.829237 1.089420 2.158651 9 H 4.477601 5.254452 5.254282 2.164774 1.088428 10 H 4.477601 5.254452 5.254282 3.414362 3.906352 11 H 5.993542 6.829503 6.829237 2.157630 3.415017 12 C 2.604680 3.544571 3.544395 2.413683 1.393213 13 C 2.604680 3.544571 3.544395 2.794056 2.437257 14 C 1.779511 2.639193 2.639163 4.281165 3.757338 15 H 2.427967 3.417099 2.704870 4.827783 4.441314 16 H 2.428097 2.705238 3.417320 4.827595 4.441190 17 C 1.779511 2.639193 2.639163 3.815906 2.551853 18 H 2.427967 3.417099 2.704870 4.203754 2.889109 19 H 2.428097 2.705238 3.417320 4.203521 2.888868 6 7 8 9 10 6 C 0.000000 7 C 1.402347 0.000000 8 H 3.415017 2.157630 0.000000 9 H 3.906352 3.414362 2.486737 0.000000 10 H 1.088428 2.164774 4.312291 4.994763 0.000000 11 H 2.158651 1.089420 2.485001 4.312291 2.486737 12 C 2.437257 2.794056 3.399212 2.158932 3.427754 13 C 1.393213 2.413683 3.883468 3.427754 2.158932 14 C 2.551853 3.815906 5.370317 4.618896 2.802371 15 H 2.889109 4.203754 5.899227 5.329215 2.869243 16 H 2.888868 4.203521 5.899058 5.329114 2.868968 17 C 3.757338 4.281165 4.704601 2.802371 4.618896 18 H 4.441314 4.827783 4.976634 2.869243 5.329215 19 H 4.441190 4.827595 4.976408 2.868968 5.329115 11 12 13 14 15 11 H 0.000000 12 C 3.883468 0.000000 13 C 3.399212 1.419188 0.000000 14 C 4.704601 2.460113 1.490554 0.000000 15 H 4.976634 3.225065 2.161160 1.109959 0.000000 16 H 4.976408 3.224995 2.161022 1.109904 1.750364 17 C 5.370317 1.490554 2.460113 2.699010 3.482834 18 H 5.899227 2.161160 3.225065 3.482834 4.037824 19 H 5.899058 2.161022 3.224995 3.482856 4.400933 16 17 18 19 16 H 0.000000 17 C 3.482856 0.000000 18 H 4.400933 1.109959 0.000000 19 H 4.037926 1.109904 1.750364 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 16 0 1.807506 0.000000 0.000072 2 8 0 2.543202 0.000000 1.245327 3 8 0 2.542909 0.000000 -1.245586 4 6 0 -3.112308 0.697893 0.000001 5 6 0 -1.903610 1.408967 0.000013 6 6 0 -1.903610 -1.408967 0.000013 7 6 0 -3.112308 -0.697893 0.000001 8 1 0 -4.055833 1.242500 -0.000083 9 1 0 -1.908944 2.497382 0.000035 10 1 0 -1.908944 -2.497382 0.000035 11 1 0 -4.055833 -1.242500 -0.000083 12 6 0 -0.698654 0.709594 0.000000 13 6 0 -0.698654 -0.709594 0.000000 14 6 0 0.647551 -1.349505 0.000062 15 1 0 0.781348 -2.018912 -0.875153 16 1 0 0.781067 -2.018963 0.875211 17 6 0 0.647551 1.349505 0.000062 18 1 0 0.781348 2.018912 -0.875153 19 1 0 0.781067 2.018963 0.875210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275184 0.6758337 0.5999857 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9535778880 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\ar3015\Transition Structures Comp\Exercise 3\Chelotropic_product.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) = -0.101645179001 A.U. after 2 cycles NFock= 1 Conv=0.69D-09 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.555580 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.924114 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.924260 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169651 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169651 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.137211 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842475 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.956972 13 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.956972 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772861 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772888 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797111 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 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 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 S 2.444420 2 O -0.924114 3 O -0.924260 4 C -0.137211 5 C -0.169651 6 C -0.169651 7 C -0.137211 8 H 0.151145 9 H 0.157525 10 H 0.157525 11 H 0.151145 12 C 0.043028 13 C 0.043028 14 C -0.797111 15 H 0.227139 16 H 0.227112 17 C -0.797111 18 H 0.227139 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.444420 2 O -0.924114 3 O -0.924260 4 C 0.013934 5 C -0.012125 6 C -0.012125 7 C 0.013934 12 C 0.043028 13 C 0.043028 14 C -0.342860 17 C -0.342860 APT charges: 1 1 S 3.461497 2 O -1.257627 3 O -1.257621 4 C -0.187364 5 C -0.190069 6 C -0.190069 7 C -0.187364 8 H 0.190318 9 H 0.187810 10 H 0.187810 11 H 0.190318 12 C 0.135116 13 C 0.135116 14 C -1.152565 15 H 0.271849 16 H 0.271822 17 C -1.152565 18 H 0.271849 19 H 0.271822 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 S 3.461497 2 O -1.257627 3 O -1.257621 4 C 0.002955 5 C -0.002259 6 C -0.002259 7 C 0.002955 12 C 0.135116 13 C 0.135116 14 C -0.608894 17 C -0.608894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535778880D+02 E-N=-6.097491667112D+02 KE=-3.445633013086D+01 Exact polarizability: 112.849 0.000 89.451 0.000 0.000 42.433 Approx polarizability: 83.515 0.000 79.040 0.000 0.000 32.956 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 --- -2.8188 -0.9685 -0.0862 -0.0094 0.4763 1.7190 Low frequencies --- 51.5824 127.8424 230.4202 Diagonal vibrational polarizability: 47.8227879 41.0217650 108.7754973 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 51.5824 127.8424 230.4202 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7761 0.0000 12.2108 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 2 8 -0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 0.01 3 8 0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 0.01 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 0.16 5 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 -0.16 7 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 0.16 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 0.41 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 -0.27 10 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 -0.27 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 0.41 12 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 -0.20 13 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.20 14 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 0.07 15 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 0.15 -0.13 0.19 16 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 -0.15 0.13 0.19 17 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 0.07 18 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 0.15 0.13 0.19 19 1 0.01 0.14 -0.33 0.07 0.13 -0.23 -0.15 -0.13 0.19 4 5 6 A A A Frequencies -- 263.4052 298.7352 299.2858 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1225 20.9322 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.14 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.22 0.00 0.42 0.00 -0.16 0.00 0.23 0.00 3 8 0.00 -0.22 0.00 0.42 0.00 0.16 0.00 0.23 0.00 4 6 0.00 0.00 -0.04 -0.24 0.00 0.00 0.07 0.16 0.00 5 6 0.00 0.00 -0.02 -0.21 -0.03 0.00 0.16 -0.04 0.00 6 6 0.00 0.00 0.02 -0.21 0.03 0.00 -0.16 -0.04 0.00 7 6 0.00 0.00 0.04 -0.24 0.00 0.00 -0.07 0.16 0.00 8 1 0.00 0.00 -0.09 -0.22 0.02 0.00 0.14 0.28 0.00 9 1 0.00 0.00 -0.03 -0.21 -0.03 0.00 0.37 -0.04 0.00 10 1 0.00 0.00 0.03 -0.21 0.03 0.00 -0.37 -0.04 0.00 11 1 0.00 0.00 0.09 -0.22 -0.02 0.00 -0.14 0.28 0.00 12 6 0.00 0.00 0.03 -0.17 -0.01 0.00 0.03 -0.25 0.00 13 6 0.00 0.00 -0.03 -0.17 0.01 0.00 -0.03 -0.25 0.00 14 6 0.00 0.00 -0.18 -0.08 0.12 0.00 0.05 -0.16 0.00 15 1 -0.03 0.24 -0.38 -0.10 0.11 0.00 0.10 -0.13 0.00 16 1 0.03 -0.24 -0.38 -0.10 0.11 0.00 0.10 -0.13 0.00 17 6 0.00 0.00 0.18 -0.08 -0.12 0.00 -0.05 -0.16 0.00 18 1 0.03 0.24 0.38 -0.10 -0.11 0.00 -0.10 -0.13 0.00 19 1 -0.03 -0.24 0.38 -0.10 -0.11 0.00 -0.10 -0.13 0.00 7 8 9 A A A Frequencies -- 324.9288 403.9906 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2460 0.8036 IR Inten -- 7.9678 14.2633 151.1839 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.27 0.00 2 8 0.17 0.00 0.02 0.02 0.00 0.01 0.00 -0.23 0.00 3 8 -0.17 0.00 0.02 -0.02 0.00 0.01 0.00 -0.23 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.05 0.05 0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.17 0.11 -0.08 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.17 -0.11 -0.08 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.05 0.05 0.00 8 1 0.00 0.00 -0.04 0.00 0.00 -0.12 0.11 0.15 0.00 9 1 0.00 0.00 0.03 0.00 0.00 0.57 0.23 -0.08 0.00 10 1 0.00 0.00 0.03 0.00 0.00 0.57 -0.23 -0.08 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 -0.12 -0.11 0.15 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 -0.20 0.02 -0.18 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 -0.20 -0.02 -0.18 0.00 14 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 15 1 0.01 0.30 -0.36 0.13 -0.12 0.12 0.30 0.17 0.00 16 1 -0.01 -0.30 -0.36 -0.13 0.12 0.12 0.30 0.17 0.00 17 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 18 1 0.01 -0.30 -0.36 0.13 0.12 0.12 -0.30 0.17 0.00 19 1 -0.01 0.30 -0.36 -0.13 -0.12 0.12 -0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9642 495.8711 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6321 0.4664 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 3 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 5 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 6 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 7 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 8 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 9 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 10 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 11 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 12 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 13 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 14 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 15 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 16 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 17 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 18 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 19 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9466 637.9520 796.5456 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9854 0.0000 43.7034 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.09 0.00 0.01 0.00 0.01 0.00 0.01 3 8 -0.01 0.00 -0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 4 6 0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 5 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 6 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 7 6 0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 8 1 0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 9 1 0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 10 1 0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 11 1 0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 12 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 13 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 14 6 -0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 15 1 -0.16 0.21 -0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 16 1 -0.16 0.21 0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 17 6 -0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 18 1 -0.16 -0.21 -0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 19 1 -0.16 -0.21 0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.9096 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 38.4310 12.0034 198.6595 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 0.25 0.00 2 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 3 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 -0.08 0.01 0.00 5 6 0.03 -0.06 0.00 0.05 0.24 0.00 -0.05 0.01 0.00 6 6 0.03 0.06 0.00 -0.05 0.24 0.00 0.05 0.01 0.00 7 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 0.08 0.01 0.00 8 1 0.01 0.06 0.00 0.30 -0.08 0.00 -0.13 -0.09 0.00 9 1 0.04 -0.06 0.00 -0.15 0.22 0.00 -0.10 0.01 0.00 10 1 0.04 0.06 0.00 0.15 0.22 0.00 0.10 0.01 0.00 11 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 0.13 -0.09 0.00 12 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 0.02 0.00 13 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 0.02 0.00 14 6 0.15 0.32 0.00 0.13 -0.14 0.00 -0.24 -0.30 0.00 15 1 0.26 0.32 -0.02 0.20 -0.13 0.02 -0.25 -0.27 0.03 16 1 0.26 0.32 0.02 0.20 -0.13 -0.02 -0.25 -0.27 -0.03 17 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 0.24 -0.30 0.00 18 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 0.25 -0.27 -0.03 19 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 0.25 -0.27 0.03 19 20 21 A A A Frequencies -- 874.6259 885.0645 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8159 61.7332 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.06 3 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.06 4 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 0.02 6 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 0.02 7 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 -0.05 8 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 0.29 9 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 -0.07 10 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 -0.07 11 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 0.29 12 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 0.05 13 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 0.05 14 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 -0.15 15 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 -0.06 -0.39 0.18 16 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 0.06 0.39 0.18 17 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 -0.15 18 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 -0.06 0.39 0.18 19 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 0.06 -0.39 0.18 22 23 24 A A A Frequencies -- 913.2307 956.4805 983.6270 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9717 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 3 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 13 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 14 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 -0.07 -0.02 0.00 16 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 0.07 0.02 0.00 17 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 18 1 -0.16 0.21 0.09 -0.17 0.10 0.03 0.07 -0.02 0.00 19 1 0.16 -0.21 0.09 0.17 -0.10 0.03 -0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4415 1036.0611 1052.3992 Red. masses -- 15.5986 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 438.4294 93.1827 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 2 8 0.32 0.00 0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 3 8 0.32 0.00 -0.50 0.02 0.00 -0.03 0.00 0.00 0.00 4 6 -0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 6 6 0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 7 6 -0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 9 1 -0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 10 1 -0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 11 1 0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 6 -0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 13 6 -0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 14 6 -0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 15 1 0.12 -0.07 0.05 0.48 0.00 0.05 0.49 0.02 0.04 16 1 0.10 -0.07 -0.05 -0.48 0.00 0.05 -0.49 -0.02 0.04 17 6 -0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 18 1 0.12 0.07 0.05 0.48 0.00 0.05 -0.49 0.02 -0.04 19 1 0.10 0.07 -0.05 -0.48 0.00 0.05 0.49 -0.02 -0.04 28 29 30 A A A Frequencies -- 1076.2881 1136.9220 1146.4479 Red. masses -- 3.4481 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 76.8478 16.4572 7.7238 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 2 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 5 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 6 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 7 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 8 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 9 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 10 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 11 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 12 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 13 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 14 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 15 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 16 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 17 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 18 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 19 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.7186 1204.2265 1209.1095 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 627.7310 130.6437 29.9623 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 2 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 8 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.15 0.00 9 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 10 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 11 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.15 0.00 12 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 13 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 14 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 15 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.35 -0.27 16 1 0.33 0.26 0.10 -0.18 -0.34 -0.26 0.19 0.34 0.27 17 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 18 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 0.19 -0.35 -0.27 19 1 0.33 -0.26 0.10 0.18 -0.34 0.26 0.19 -0.34 0.27 34 35 36 A A A Frequencies -- 1219.2355 1232.4374 1246.4577 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 55.8757 119.5452 291.7967 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.01 0.00 0.02 0.05 0.00 0.06 0.02 0.00 5 6 -0.03 0.00 0.00 -0.05 0.02 0.00 -0.05 -0.04 0.00 6 6 0.03 0.00 0.00 -0.05 -0.02 0.00 -0.05 0.04 0.00 7 6 -0.02 -0.01 0.00 0.02 -0.05 0.00 0.06 -0.02 0.00 8 1 0.15 0.22 0.00 0.25 0.44 0.00 0.21 0.26 0.00 9 1 0.05 0.00 0.00 -0.31 0.02 0.00 -0.05 -0.04 0.00 10 1 -0.05 0.00 0.00 -0.31 -0.02 0.00 -0.05 0.04 0.00 11 1 -0.15 0.22 0.00 0.25 -0.44 0.00 0.21 -0.26 0.00 12 6 -0.07 -0.03 0.00 0.02 -0.03 0.00 -0.03 -0.03 0.00 13 6 0.07 -0.03 0.00 0.02 0.03 0.00 -0.03 0.03 0.00 14 6 0.04 0.00 0.00 0.04 -0.03 0.00 -0.08 0.00 0.00 15 1 -0.39 0.14 -0.18 -0.14 0.16 -0.16 0.39 -0.09 0.15 16 1 -0.39 0.14 0.18 -0.14 0.16 0.16 0.39 -0.09 -0.15 17 6 -0.04 0.00 0.00 0.04 0.03 0.00 -0.08 0.00 0.00 18 1 0.39 0.14 0.18 -0.14 -0.16 -0.16 0.39 0.09 0.15 19 1 0.39 0.14 -0.18 -0.14 -0.16 0.16 0.39 0.09 -0.15 37 38 39 A A A Frequencies -- 1256.0959 1288.6220 1374.3365 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 51.9260 0.2383 58.1377 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 3 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 4 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 5 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 6 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 7 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 8 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 9 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 10 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 11 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 12 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 13 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 14 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 15 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 16 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 17 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 18 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 19 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 40 41 42 A A A Frequencies -- 1498.3632 1519.2194 1642.0483 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.2100 78.3740 0.7412 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.25 0.17 0.00 0.06 -0.07 0.00 0.11 0.45 0.00 5 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 0.07 -0.21 0.00 6 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 0.07 0.21 0.00 7 6 -0.25 0.17 0.00 0.06 0.07 0.00 0.11 -0.45 0.00 8 1 -0.17 -0.50 0.00 0.16 0.14 0.00 -0.15 -0.11 0.00 9 1 0.01 -0.16 0.00 0.46 0.03 0.00 -0.08 -0.12 0.00 10 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 -0.08 0.12 0.00 11 1 0.17 -0.50 0.00 0.16 -0.14 0.00 -0.15 0.11 0.00 12 6 -0.21 0.07 0.00 0.22 0.29 0.00 -0.21 0.34 0.00 13 6 0.21 0.07 0.00 0.22 -0.29 0.00 -0.21 -0.34 0.00 14 6 -0.08 0.01 0.00 -0.08 0.07 0.00 0.05 0.00 0.00 15 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 -0.09 -0.02 -0.02 16 1 0.05 0.03 0.01 -0.13 0.02 0.02 -0.09 -0.02 0.02 17 6 0.08 0.01 0.00 -0.08 -0.07 0.00 0.05 0.00 0.00 18 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 -0.09 0.02 -0.02 19 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 -0.09 0.02 0.02 43 44 45 A A A Frequencies -- 1660.0080 2657.8711 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.6594 0.0004 326.2644 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 15 1 -0.03 -0.02 0.03 -0.07 0.32 0.38 0.07 -0.32 -0.38 16 1 -0.03 -0.02 -0.03 0.07 -0.32 0.38 -0.07 0.32 -0.38 17 6 -0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 18 1 0.03 -0.02 -0.03 0.07 0.32 -0.38 0.07 0.32 -0.38 19 1 0.03 -0.02 0.03 -0.07 -0.32 -0.38 -0.07 -0.32 -0.38 46 47 48 A A A Frequencies -- 2740.0806 2745.4390 2747.2005 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3800 24.1864 4.3546 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 8 1 0.06 -0.03 0.00 -0.02 0.01 0.00 0.55 -0.32 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 10 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 11 1 -0.06 -0.03 0.00 -0.02 -0.01 0.00 -0.55 -0.32 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 15 1 0.06 -0.29 -0.39 -0.06 0.29 0.38 -0.01 0.05 0.06 16 1 0.06 -0.29 0.39 -0.06 0.29 -0.38 -0.01 0.05 -0.06 17 6 0.01 0.04 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 18 1 -0.06 -0.29 0.39 -0.06 -0.29 0.38 0.01 0.05 -0.06 19 1 -0.06 -0.29 -0.39 -0.06 -0.29 -0.38 0.01 0.05 0.06 49 50 51 A A A Frequencies -- 2753.8324 2758.2999 2767.5531 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.7029 331.1400 81.6015 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 5 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.04 0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 8 1 -0.45 0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 9 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 11 1 -0.45 -0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 -0.01 0.05 0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 16 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 17 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 19 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 0.01 0.06 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036832670.392283007.97363 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46745 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.22 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176795D-46 -46.752531 -107.651680 Total V=0 0.786091D+16 15.895473 36.600678 Vib (Bot) 0.240893D-60 -60.618176 -139.578508 Vib (Bot) 1 0.400701D+01 0.602820 1.388044 Vib (Bot) 2 0.159552D+01 0.202902 0.467198 Vib (Bot) 3 0.854622D+00 -0.068226 -0.157096 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306327 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550224 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821215 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375402D+00 -0.425503 -0.979757 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107109D+03 2.029827 4.673850 Vib (V=0) 1 0.453808D+01 0.656872 1.512504 Vib (V=0) 2 0.217203D+01 0.336865 0.775661 Vib (V=0) 3 0.149014D+01 0.173227 0.398871 Vib (V=0) 4 0.138989D+01 0.142982 0.329227 Vib (V=0) 5 0.130984D+01 0.117219 0.269907 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116596D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007370 0.000000124 -0.000146977 2 8 0.000031613 -0.000000054 0.000070782 3 8 -0.000039931 -0.000000059 0.000071286 4 6 0.000003571 0.000004572 -0.000005016 5 6 -0.000004739 0.000000079 0.000000148 6 6 -0.000004676 -0.000000073 0.000000165 7 6 0.000003560 -0.000004530 -0.000005032 8 1 0.000000283 -0.000000513 0.000003372 9 1 0.000000349 -0.000000377 -0.000000811 10 1 0.000000353 0.000000360 -0.000000813 11 1 0.000000266 0.000000502 0.000003370 12 6 0.000001220 0.000000184 -0.000001931 13 6 0.000001213 -0.000000208 -0.000001911 14 6 0.000000544 0.000001522 -0.000010126 15 1 -0.000008929 0.000005559 0.000007057 16 1 0.000008144 -0.000006228 0.000009746 17 6 0.000000573 -0.000001497 -0.000010117 18 1 -0.000008928 -0.000005578 0.000007058 19 1 0.000008145 0.000006214 0.000009750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146977 RMS 0.000024946 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081284 RMS 0.000011116 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007864 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 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 R2 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 R3 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R4 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R5 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R6 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R7 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R8 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R9 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R13 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R14 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R15 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R16 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R17 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R18 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R19 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R20 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 A1 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 A2 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A3 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A4 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A5 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A6 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A7 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A8 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A9 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A10 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A11 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A12 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A13 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A14 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A15 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A18 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A19 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A20 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A21 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A22 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A23 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A24 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A25 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A26 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A27 1.95951 0.00000 0.00000 -0.00012 -0.00012 1.95940 A28 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A29 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A30 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A31 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A32 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A33 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A34 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A35 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A36 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 D1 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D2 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D3 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D4 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D5 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 D6 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D9 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D10 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D11 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D12 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D13 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D14 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D15 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D16 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D17 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D18 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D19 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D20 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D21 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D22 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D25 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D28 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D29 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D30 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D31 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D32 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D35 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D36 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D37 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D38 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D41 3.14154 0.00000 0.00000 0.00006 0.00006 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D44 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D45 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D46 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D47 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D48 -2.12966 0.00000 0.00000 0.00008 0.00008 -2.12959 D49 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D50 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D51 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D52 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D53 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D54 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-2.259654D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4463 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4465 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.7795 -DE/DX = 0.0 ! ! R4 R(1,17) 1.7795 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4023 -DE/DX = 0.0 ! ! R6 R(4,7) 1.3958 -DE/DX = 0.0 ! ! R7 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R9 R(5,12) 1.3932 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4023 -DE/DX = 0.0 ! ! R11 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.3932 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0894 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4192 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4906 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4906 -DE/DX = 0.0 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1099 -DE/DX = 0.0 ! ! R19 R(17,18) 1.11 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1099 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.869 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.364 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.364 -DE/DX = 0.0 ! ! A4 A(3,1,14) 109.3527 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.3527 -DE/DX = 0.0 ! ! A6 A(14,1,17) 98.6392 -DE/DX = 0.0 ! ! A7 A(5,4,7) 120.4682 -DE/DX = 0.0 ! ! A8 A(5,4,8) 119.5381 -DE/DX = 0.0 ! ! A9 A(7,4,8) 119.9938 -DE/DX = 0.0 ! ! A10 A(4,5,9) 120.1874 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.4004 -DE/DX = 0.0 ! ! A12 A(9,5,12) 120.4122 -DE/DX = 0.0 ! ! A13 A(7,6,10) 120.1874 -DE/DX = 0.0 ! ! A14 A(7,6,13) 119.4004 -DE/DX = 0.0 ! ! A15 A(10,6,13) 120.4122 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.4682 -DE/DX = 0.0 ! ! A17 A(4,7,11) 119.9938 -DE/DX = 0.0 ! ! A18 A(6,7,11) 119.5381 -DE/DX = 0.0 ! ! A19 A(5,12,13) 120.1315 -DE/DX = 0.0 ! ! A20 A(5,12,17) 124.4447 -DE/DX = 0.0 ! ! A21 A(13,12,17) 115.4238 -DE/DX = 0.0 ! ! A22 A(6,13,12) 120.1315 -DE/DX = 0.0 ! ! A23 A(6,13,14) 124.4447 -DE/DX = 0.0 ! ! A24 A(12,13,14) 115.4238 -DE/DX = 0.0 ! ! A25 A(1,14,13) 105.2566 -DE/DX = 0.0 ! ! A26 A(1,14,15) 112.2587 -DE/DX = 0.0 ! ! A27 A(1,14,16) 112.2717 -DE/DX = 0.0 ! ! A28 A(13,14,15) 111.577 -DE/DX = 0.0 ! ! A29 A(13,14,16) 111.5692 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0913 -DE/DX = 0.0 ! ! A31 A(1,17,12) 105.2566 -DE/DX = 0.0 ! ! A32 A(1,17,18) 112.2587 -DE/DX = 0.0 ! ! A33 A(1,17,19) 112.2717 -DE/DX = 0.0 ! ! A34 A(12,17,18) 111.5769 -DE/DX = 0.0 ! ! A35 A(12,17,19) 111.5692 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0913 -DE/DX = 0.0 ! ! D1 D(2,1,14,13) 114.1365 -DE/DX = 0.0 ! ! D2 D(2,1,14,15) -124.2954 -DE/DX = 0.0 ! ! D3 D(2,1,14,16) -7.4295 -DE/DX = 0.0 ! ! D4 D(3,1,14,13) -114.1163 -DE/DX = 0.0 ! ! D5 D(3,1,14,15) 7.4518 -DE/DX = 0.0 ! ! D6 D(3,1,14,16) 124.3176 -DE/DX = 0.0 ! ! D7 D(17,1,14,13) 0.002 -DE/DX = 0.0 ! ! D8 D(17,1,14,15) 121.5701 -DE/DX = 0.0 ! ! D9 D(17,1,14,16) -121.5641 -DE/DX = 0.0 ! ! D10 D(2,1,17,12) -114.1365 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) 124.2954 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) 7.4295 -DE/DX = 0.0 ! ! D13 D(3,1,17,12) 114.1163 -DE/DX = 0.0 ! ! D14 D(3,1,17,18) -7.4518 -DE/DX = 0.0 ! ! D15 D(3,1,17,19) -124.3176 -DE/DX = 0.0 ! ! D16 D(14,1,17,12) -0.002 -DE/DX = 0.0 ! ! D17 D(14,1,17,18) -121.5701 -DE/DX = 0.0 ! ! D18 D(14,1,17,19) 121.5641 -DE/DX = 0.0 ! ! D19 D(7,4,5,9) 180.0013 -DE/DX = 0.0 ! ! D20 D(7,4,5,12) 0.0012 -DE/DX = 0.0 ! ! D21 D(8,4,5,9) 0.0058 -DE/DX = 0.0 ! ! D22 D(8,4,5,12) -179.9944 -DE/DX = 0.0 ! ! D23 D(5,4,7,6) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,7,11) -179.9955 -DE/DX = 0.0 ! ! D25 D(8,4,7,6) 179.9955 -DE/DX = 0.0 ! ! D26 D(8,4,7,11) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,12,13) -0.0012 -DE/DX = 0.0 ! ! D28 D(4,5,12,17) 180.0023 -DE/DX = 0.0 ! ! D29 D(9,5,12,13) -180.0013 -DE/DX = 0.0 ! ! D30 D(9,5,12,17) 0.0022 -DE/DX = 0.0 ! ! D31 D(10,6,7,4) -180.0013 -DE/DX = 0.0 ! ! D32 D(10,6,7,11) -0.0058 -DE/DX = 0.0 ! ! D33 D(13,6,7,4) -0.0012 -DE/DX = 0.0 ! ! D34 D(13,6,7,11) 179.9944 -DE/DX = 0.0 ! ! D35 D(7,6,13,12) 0.0012 -DE/DX = 0.0 ! ! D36 D(7,6,13,14) -180.0023 -DE/DX = 0.0 ! ! D37 D(10,6,13,12) 180.0013 -DE/DX = 0.0 ! ! D38 D(10,6,13,14) -0.0022 -DE/DX = 0.0 ! ! D39 D(5,12,13,6) 0.0 -DE/DX = 0.0 ! ! D40 D(5,12,13,14) 180.0032 -DE/DX = 0.0 ! ! D41 D(17,12,13,6) 179.9968 -DE/DX = 0.0 ! ! D42 D(17,12,13,14) 0.0 -DE/DX = 0.0 ! ! D43 D(5,12,17,1) -180.0019 -DE/DX = 0.0 ! ! D44 D(5,12,17,18) -57.9912 -DE/DX = 0.0 ! ! D45 D(5,12,17,19) 57.976 -DE/DX = 0.0 ! ! D46 D(13,12,17,1) 0.0014 -DE/DX = 0.0 ! ! D47 D(13,12,17,18) 122.0121 -DE/DX = 0.0 ! ! D48 D(13,12,17,19) -122.0207 -DE/DX = 0.0 ! ! D49 D(6,13,14,1) 180.0019 -DE/DX = 0.0 ! ! D50 D(6,13,14,15) 57.9912 -DE/DX = 0.0 ! ! D51 D(6,13,14,16) -57.976 -DE/DX = 0.0 ! ! D52 D(12,13,14,1) -0.0014 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) -122.0121 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 18:16:24 2017.