Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9840. 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 16-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investiga tion\option 2 away from rest of molecule product opt.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 -1.39799 0.37215 -0.78897 O -2.75918 0.48597 -0.3668 O -0.65228 -0.83834 -1.16836 C 1.05182 0.91376 0.35974 C 1.55997 -0.37653 -0.17969 H -0.62271 1.76251 1.49575 C -0.20517 0.82189 1.13145 C 0.67961 -1.55406 0.0529 C -0.1215 -1.59867 1.18615 C -0.57185 -0.37571 1.72975 H 0.88443 -2.45339 -0.5308 H -0.51523 -2.53904 1.55878 H -1.30585 -0.3876 2.53814 C 2.73079 -0.51414 -0.81646 H 3.08727 -1.45509 -1.21109 H 3.41772 0.30331 -0.98626 C 1.67651 2.08653 0.17613 H 1.31513 3.02142 0.57644 H 2.59766 2.19393 -0.37599 Add virtual bond connecting atoms C8 and O3 Dist= 3.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4297 estimate D2E/DX2 ! ! R2 R(1,3) 1.4715 estimate D2E/DX2 ! ! R3 R(3,8) 1.9436 estimate D2E/DX2 ! ! R4 R(4,5) 1.488 estimate D2E/DX2 ! ! R5 R(4,7) 1.4778 estimate D2E/DX2 ! ! R6 R(4,17) 1.3414 estimate D2E/DX2 ! ! R7 R(5,8) 1.4885 estimate D2E/DX2 ! ! R8 R(5,14) 1.3399 estimate D2E/DX2 ! ! R9 R(6,7) 1.0917 estimate D2E/DX2 ! ! R10 R(7,10) 1.388 estimate D2E/DX2 ! ! R11 R(8,9) 1.3885 estimate D2E/DX2 ! ! R12 R(8,11) 1.0915 estimate D2E/DX2 ! ! R13 R(9,10) 1.4121 estimate D2E/DX2 ! ! R14 R(9,12) 1.0854 estimate D2E/DX2 ! ! R15 R(10,13) 1.092 estimate D2E/DX2 ! ! R16 R(14,15) 1.0808 estimate D2E/DX2 ! ! R17 R(14,16) 1.0812 estimate D2E/DX2 ! ! R18 R(17,18) 1.0793 estimate D2E/DX2 ! ! R19 R(17,19) 1.0793 estimate D2E/DX2 ! ! A1 A(2,1,3) 128.6169 estimate D2E/DX2 ! ! A2 A(1,3,8) 119.2219 estimate D2E/DX2 ! ! A3 A(5,4,7) 115.2055 estimate D2E/DX2 ! ! A4 A(5,4,17) 123.3315 estimate D2E/DX2 ! ! A5 A(7,4,17) 121.4623 estimate D2E/DX2 ! ! A6 A(4,5,8) 115.3001 estimate D2E/DX2 ! ! A7 A(4,5,14) 124.04 estimate D2E/DX2 ! ! A8 A(8,5,14) 120.6518 estimate D2E/DX2 ! ! A9 A(4,7,6) 116.487 estimate D2E/DX2 ! ! A10 A(4,7,10) 120.2264 estimate D2E/DX2 ! ! A11 A(6,7,10) 119.9025 estimate D2E/DX2 ! ! A12 A(3,8,5) 90.9051 estimate D2E/DX2 ! ! A13 A(3,8,9) 97.4286 estimate D2E/DX2 ! ! A14 A(3,8,11) 95.5072 estimate D2E/DX2 ! ! A15 A(5,8,9) 119.6146 estimate D2E/DX2 ! ! A16 A(5,8,11) 117.2095 estimate D2E/DX2 ! ! A17 A(9,8,11) 121.2133 estimate D2E/DX2 ! ! A18 A(8,9,10) 118.0585 estimate D2E/DX2 ! ! A19 A(8,9,12) 121.1511 estimate D2E/DX2 ! ! A20 A(10,9,12) 120.1641 estimate D2E/DX2 ! ! A21 A(7,10,9) 119.8057 estimate D2E/DX2 ! ! A22 A(7,10,13) 120.4021 estimate D2E/DX2 ! ! A23 A(9,10,13) 119.3366 estimate D2E/DX2 ! ! A24 A(5,14,15) 123.4456 estimate D2E/DX2 ! ! A25 A(5,14,16) 123.5169 estimate D2E/DX2 ! ! A26 A(15,14,16) 113.0373 estimate D2E/DX2 ! ! A27 A(4,17,18) 123.4099 estimate D2E/DX2 ! ! A28 A(4,17,19) 123.6747 estimate D2E/DX2 ! ! A29 A(18,17,19) 112.9115 estimate D2E/DX2 ! ! D1 D(2,1,3,8) -106.3113 estimate D2E/DX2 ! ! D2 D(1,3,8,5) -68.5956 estimate D2E/DX2 ! ! D3 D(1,3,8,9) 51.4354 estimate D2E/DX2 ! ! D4 D(1,3,8,11) 173.9563 estimate D2E/DX2 ! ! D5 D(7,4,5,8) 4.187 estimate D2E/DX2 ! ! D6 D(7,4,5,14) -174.7868 estimate D2E/DX2 ! ! D7 D(17,4,5,8) -176.104 estimate D2E/DX2 ! ! D8 D(17,4,5,14) 4.9222 estimate D2E/DX2 ! ! D9 D(5,4,7,6) -177.1242 estimate D2E/DX2 ! ! D10 D(5,4,7,10) 23.6551 estimate D2E/DX2 ! ! D11 D(17,4,7,6) 3.1608 estimate D2E/DX2 ! ! D12 D(17,4,7,10) -156.0599 estimate D2E/DX2 ! ! D13 D(5,4,17,18) -179.2679 estimate D2E/DX2 ! ! D14 D(5,4,17,19) -0.029 estimate D2E/DX2 ! ! D15 D(7,4,17,18) 0.4235 estimate D2E/DX2 ! ! D16 D(7,4,17,19) 179.6624 estimate D2E/DX2 ! ! D17 D(4,5,8,3) 68.432 estimate D2E/DX2 ! ! D18 D(4,5,8,9) -30.6423 estimate D2E/DX2 ! ! D19 D(4,5,8,11) 165.0962 estimate D2E/DX2 ! ! D20 D(14,5,8,3) -112.5564 estimate D2E/DX2 ! ! D21 D(14,5,8,9) 148.3692 estimate D2E/DX2 ! ! D22 D(14,5,8,11) -15.8923 estimate D2E/DX2 ! ! D23 D(4,5,14,15) -179.5254 estimate D2E/DX2 ! ! D24 D(4,5,14,16) 0.6531 estimate D2E/DX2 ! ! D25 D(8,5,14,15) 1.553 estimate D2E/DX2 ! ! D26 D(8,5,14,16) -178.2684 estimate D2E/DX2 ! ! D27 D(4,7,10,9) -26.8901 estimate D2E/DX2 ! ! D28 D(4,7,10,13) 160.9052 estimate D2E/DX2 ! ! D29 D(6,7,10,9) 174.5971 estimate D2E/DX2 ! ! D30 D(6,7,10,13) 2.3925 estimate D2E/DX2 ! ! D31 D(3,8,9,10) -65.9659 estimate D2E/DX2 ! ! D32 D(3,8,9,12) 104.9747 estimate D2E/DX2 ! ! D33 D(5,8,9,10) 29.3379 estimate D2E/DX2 ! ! D34 D(5,8,9,12) -159.7215 estimate D2E/DX2 ! ! D35 D(11,8,9,10) -167.0453 estimate D2E/DX2 ! ! D36 D(11,8,9,12) 3.8953 estimate D2E/DX2 ! ! D37 D(8,9,10,7) -0.2352 estimate D2E/DX2 ! ! D38 D(8,9,10,13) 172.0528 estimate D2E/DX2 ! ! D39 D(12,9,10,7) -171.2686 estimate D2E/DX2 ! ! D40 D(12,9,10,13) 1.0194 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.397992 0.372153 -0.788970 2 8 0 -2.759178 0.485969 -0.366801 3 8 0 -0.652277 -0.838339 -1.168357 4 6 0 1.051819 0.913762 0.359735 5 6 0 1.559966 -0.376526 -0.179686 6 1 0 -0.622712 1.762514 1.495746 7 6 0 -0.205169 0.821885 1.131453 8 6 0 0.679613 -1.554058 0.052901 9 6 0 -0.121498 -1.598666 1.186150 10 6 0 -0.571846 -0.375709 1.729751 11 1 0 0.884427 -2.453391 -0.530803 12 1 0 -0.515233 -2.539038 1.558778 13 1 0 -1.305852 -0.387600 2.538135 14 6 0 2.730793 -0.514142 -0.816457 15 1 0 3.087272 -1.455092 -1.211089 16 1 0 3.417723 0.303312 -0.986264 17 6 0 1.676505 2.086532 0.176125 18 1 0 1.315134 3.021421 0.576436 19 1 0 2.597660 2.193925 -0.375988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429688 0.000000 3 O 1.471501 2.614444 0.000000 4 C 2.759427 3.903147 2.882510 0.000000 5 C 3.111473 4.408391 2.466731 1.487962 0.000000 6 H 2.784617 3.108558 3.723272 2.194301 3.485204 7 C 2.305018 2.980028 2.871476 1.477839 2.504192 8 C 2.955584 4.020341 1.943619 2.514522 1.488523 9 C 3.068332 3.703338 2.530519 2.893429 2.487259 10 C 2.754228 3.149991 2.935903 2.485149 2.861918 11 H 3.641399 4.684292 2.318691 3.486947 2.212014 12 H 3.842684 4.230108 3.216897 3.976831 3.464847 13 H 3.413992 3.363619 3.790568 3.463753 3.949631 14 C 4.222930 5.598410 3.416738 2.498258 1.339870 15 H 4.861543 6.217839 3.790308 3.496001 2.135360 16 H 4.820246 6.210572 4.231008 2.789599 2.136354 17 C 3.650073 4.746773 3.973126 1.341393 2.491353 18 H 4.030385 4.890627 4.670413 2.135069 3.489657 19 H 4.410742 5.622536 4.514927 2.137693 2.778950 6 7 8 9 10 6 H 0.000000 7 C 1.091712 0.000000 8 C 3.844152 2.755217 0.000000 9 C 3.412418 2.422614 1.388532 0.000000 10 C 2.151591 1.388036 2.401350 1.412069 0.000000 11 H 4.914491 3.831155 1.091540 2.165726 3.398176 12 H 4.303356 3.402139 2.159979 1.085439 2.170813 13 H 2.485205 2.157107 3.388080 2.167311 1.091967 14 C 4.666416 3.768182 2.458566 3.649958 4.172501 15 H 5.607488 4.638135 2.721082 4.007939 4.816924 16 H 4.961326 4.228355 3.467987 4.567602 4.873856 17 C 2.670728 2.460220 3.776622 4.222991 3.678514 18 H 2.487011 2.730810 4.648977 4.876563 4.053557 19 H 3.749707 3.465649 4.232048 4.921163 4.591615 11 12 13 14 15 11 H 0.000000 12 H 2.516492 0.000000 13 H 4.299209 2.492570 0.000000 14 C 2.692834 4.503180 5.250124 0.000000 15 H 2.512353 4.671739 5.873309 1.080832 0.000000 16 H 3.771531 5.479447 5.933878 1.081174 1.803255 17 C 4.662407 5.302013 4.538158 2.976617 4.056812 18 H 5.602236 5.935819 4.726442 4.055175 5.135649 19 H 4.955470 5.986181 5.513056 2.746883 3.775240 16 17 18 19 16 H 0.000000 17 C 2.750066 0.000000 18 H 3.775053 1.079285 0.000000 19 H 2.149269 1.079300 1.799093 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 -1.397992 0.372153 -0.788970 2 8 0 -2.759178 0.485969 -0.366801 3 8 0 -0.652277 -0.838339 -1.168357 4 6 0 1.051819 0.913762 0.359735 5 6 0 1.559966 -0.376526 -0.179686 6 1 0 -0.622712 1.762514 1.495746 7 6 0 -0.205169 0.821885 1.131453 8 6 0 0.679613 -1.554058 0.052901 9 6 0 -0.121498 -1.598666 1.186150 10 6 0 -0.571846 -0.375709 1.729751 11 1 0 0.884427 -2.453391 -0.530803 12 1 0 -0.515233 -2.539038 1.558778 13 1 0 -1.305852 -0.387600 2.538135 14 6 0 2.730793 -0.514142 -0.816457 15 1 0 3.087272 -1.455092 -1.211089 16 1 0 3.417723 0.303312 -0.986264 17 6 0 1.676505 2.086532 0.176125 18 1 0 1.315134 3.021421 0.576436 19 1 0 2.597660 2.193925 -0.375988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588766 0.9422310 0.8590289 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 347.7650717032 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) = 0.644062029176E-02 A.U. after 20 cycles NFock= 19 Conv=0.95D-08 -V/T= 1.0002 ********************************************************************** 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 -- -1.17074 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26995 0.28008 Alpha virt. eigenvalues -- 0.28577 0.29137 0.32244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.810122 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.628700 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.624157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900552 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.008081 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828590 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.349730 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.877096 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.353813 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.996804 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854866 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827414 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853441 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327594 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841808 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839669 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400785 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838675 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 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838103 Mulliken charges: 1 1 S 1.189878 2 O -0.628700 3 O -0.624157 4 C 0.099448 5 C -0.008081 6 H 0.171410 7 C -0.349730 8 C 0.122904 9 C -0.353813 10 C 0.003196 11 H 0.145134 12 H 0.172586 13 H 0.146559 14 C -0.327594 15 H 0.158192 16 H 0.160331 17 C -0.400785 18 H 0.161325 19 H 0.161897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189878 2 O -0.628700 3 O -0.624157 4 C 0.099448 5 C -0.008081 7 C -0.178321 8 C 0.268038 9 C -0.181227 10 C 0.149754 14 C -0.009071 17 C -0.077563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4724 Y= 0.3397 Z= 0.0814 Tot= 2.4970 N-N= 3.477650717032D+02 E-N=-6.237577733071D+02 KE=-3.449014754472D+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 0.000001205 0.000009744 0.000008858 2 8 -0.000000393 0.000002768 0.000001018 3 8 0.000002673 -0.000020604 0.000005662 4 6 -0.000002476 0.000001299 0.000001875 5 6 0.000009614 0.000003903 0.000001252 6 1 -0.000001168 -0.000000490 0.000000029 7 6 0.000000879 0.000006167 -0.000006420 8 6 0.000003666 0.000000736 -0.000008987 9 6 -0.000014392 0.000007179 -0.000001142 10 6 -0.000000848 -0.000011456 -0.000001643 11 1 -0.000000739 -0.000000554 0.000000172 12 1 0.000000117 0.000000028 0.000000403 13 1 0.000001070 -0.000000390 0.000000410 14 6 0.000001342 -0.000000515 -0.000000967 15 1 0.000000012 0.000000447 0.000000143 16 1 -0.000000019 -0.000000024 -0.000000477 17 6 -0.000000755 0.000001246 -0.000000162 18 1 0.000000072 0.000000323 0.000000107 19 1 0.000000142 0.000000192 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020604 RMS 0.000004862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029149 RMS 0.000005301 Search for a local minimum. Step number 1 out of a maximum of 98 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 --- 0.00230 0.01002 0.01371 0.01622 0.01868 Eigenvalues --- 0.02013 0.02092 0.02154 0.02207 0.02864 Eigenvalues --- 0.02864 0.02884 0.02884 0.03789 0.04319 Eigenvalues --- 0.08916 0.10005 0.11605 0.14998 0.15612 Eigenvalues --- 0.15889 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16288 0.18756 0.21565 0.23293 0.24995 Eigenvalues --- 0.25000 0.25000 0.25000 0.32117 0.32574 Eigenvalues --- 0.34241 0.34586 0.34616 0.34635 0.35345 Eigenvalues --- 0.35853 0.35894 0.36079 0.36081 0.42257 Eigenvalues --- 0.44610 0.47104 0.56894 0.57234 0.86945 Eigenvalues --- 1.05612 RFO step: Lambda=-4.97580475D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00104316 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70172 0.00000 0.00000 0.00000 0.00000 2.70172 R2 2.78073 0.00001 0.00000 0.00001 0.00001 2.78075 R3 3.67291 -0.00002 0.00000 -0.00015 -0.00015 3.67276 R4 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R5 2.79271 0.00000 0.00000 0.00000 0.00000 2.79271 R6 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R7 2.81290 0.00001 0.00000 0.00003 0.00003 2.81293 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R10 2.62301 0.00001 0.00000 0.00002 0.00002 2.62302 R11 2.62395 0.00000 0.00000 0.00000 0.00000 2.62395 R12 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R13 2.66842 -0.00001 0.00000 -0.00002 -0.00002 2.66841 R14 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R15 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 A1 2.24479 0.00001 0.00000 0.00003 0.00003 2.24482 A2 2.08082 -0.00003 0.00000 -0.00012 -0.00012 2.08070 A3 2.01072 0.00000 0.00000 -0.00001 -0.00001 2.01071 A4 2.15254 0.00000 0.00000 0.00001 0.00001 2.15255 A5 2.11992 0.00000 0.00000 0.00000 0.00000 2.11991 A6 2.01237 0.00000 0.00000 -0.00003 -0.00003 2.01234 A7 2.16491 0.00000 0.00000 0.00001 0.00001 2.16492 A8 2.10577 0.00000 0.00000 0.00001 0.00001 2.10579 A9 2.03308 0.00000 0.00000 0.00000 0.00000 2.03309 A10 2.09835 0.00000 0.00000 0.00000 0.00000 2.09834 A11 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09268 A12 1.58659 0.00001 0.00000 -0.00001 -0.00001 1.58659 A13 1.70045 -0.00002 0.00000 -0.00015 -0.00015 1.70030 A14 1.66692 0.00001 0.00000 0.00006 0.00006 1.66698 A15 2.08767 0.00000 0.00000 0.00000 0.00000 2.08767 A16 2.04569 0.00000 0.00000 0.00003 0.00003 2.04572 A17 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A18 2.06051 0.00000 0.00000 -0.00002 -0.00002 2.06049 A19 2.11449 0.00000 0.00000 0.00001 0.00001 2.11449 A20 2.09726 0.00000 0.00000 0.00000 0.00000 2.09726 A21 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A22 2.10141 0.00000 0.00000 0.00000 0.00000 2.10142 A23 2.08282 0.00000 0.00000 0.00000 0.00000 2.08281 A24 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A28 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 -1.85548 0.00000 0.00000 0.00003 0.00003 -1.85546 D2 -1.19722 0.00001 0.00000 0.00217 0.00217 -1.19505 D3 0.89772 0.00001 0.00000 0.00216 0.00216 0.89988 D4 3.03611 0.00000 0.00000 0.00214 0.00214 3.03825 D5 0.07308 0.00000 0.00000 0.00002 0.00002 0.07310 D6 -3.05060 0.00000 0.00000 -0.00007 -0.00007 -3.05067 D7 -3.07359 0.00000 0.00000 0.00006 0.00006 -3.07354 D8 0.08591 0.00000 0.00000 -0.00003 -0.00003 0.08588 D9 -3.09140 0.00000 0.00000 0.00002 0.00002 -3.09138 D10 0.41286 0.00000 0.00000 0.00005 0.00005 0.41290 D11 0.05517 0.00000 0.00000 -0.00002 -0.00002 0.05515 D12 -2.72376 0.00000 0.00000 0.00001 0.00001 -2.72375 D13 -3.12881 0.00000 0.00000 -0.00002 -0.00002 -3.12883 D14 -0.00051 0.00000 0.00000 -0.00002 -0.00002 -0.00052 D15 0.00739 0.00000 0.00000 0.00002 0.00002 0.00741 D16 3.13570 0.00000 0.00000 0.00002 0.00002 3.13572 D17 1.19436 -0.00001 0.00000 -0.00025 -0.00025 1.19411 D18 -0.53481 0.00000 0.00000 -0.00007 -0.00007 -0.53488 D19 2.88147 0.00000 0.00000 -0.00019 -0.00019 2.88129 D20 -1.96448 -0.00001 0.00000 -0.00017 -0.00017 -1.96465 D21 2.58953 0.00000 0.00000 0.00001 0.00001 2.58954 D22 -0.27737 0.00000 0.00000 -0.00010 -0.00010 -0.27748 D23 -3.13331 0.00000 0.00000 0.00004 0.00004 -3.13327 D24 0.01140 0.00000 0.00000 0.00003 0.00003 0.01143 D25 0.02711 0.00000 0.00000 -0.00005 -0.00005 0.02706 D26 -3.11137 0.00000 0.00000 -0.00006 -0.00006 -3.11143 D27 -0.46932 0.00000 0.00000 -0.00007 -0.00007 -0.46939 D28 2.80833 0.00000 0.00000 -0.00003 -0.00003 2.80829 D29 3.04729 0.00000 0.00000 -0.00005 -0.00005 3.04725 D30 0.04176 0.00000 0.00000 -0.00001 -0.00001 0.04174 D31 -1.15132 0.00000 0.00000 0.00015 0.00015 -1.15117 D32 1.83215 0.00000 0.00000 0.00008 0.00008 1.83223 D33 0.51204 0.00000 0.00000 0.00005 0.00005 0.51210 D34 -2.78767 0.00000 0.00000 -0.00002 -0.00002 -2.78769 D35 -2.91549 0.00000 0.00000 0.00018 0.00018 -2.91531 D36 0.06799 0.00000 0.00000 0.00010 0.00010 0.06809 D37 -0.00410 0.00000 0.00000 0.00002 0.00002 -0.00409 D38 3.00289 0.00000 0.00000 -0.00002 -0.00002 3.00287 D39 -2.98920 0.00000 0.00000 0.00009 0.00009 -2.98911 D40 0.01779 0.00000 0.00000 0.00006 0.00006 0.01785 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006061 0.001800 NO RMS Displacement 0.001043 0.001200 YES Predicted change in Energy=-2.487905D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.396242 0.373039 -0.789435 2 8 0 -2.756837 0.489177 -0.365993 3 8 0 -0.652421 -0.838914 -1.167904 4 6 0 1.051376 0.913550 0.359587 5 6 0 1.559853 -0.376691 -0.179652 6 1 0 -0.623407 1.762032 1.495433 7 6 0 -0.205606 0.821460 1.131289 8 6 0 0.679738 -1.554392 0.053075 9 6 0 -0.121340 -1.599059 1.186349 10 6 0 -0.571968 -0.376142 1.729782 11 1 0 0.884628 -2.453720 -0.530611 12 1 0 -0.514892 -2.539471 1.559068 13 1 0 -1.305966 -0.388099 2.538172 14 6 0 2.730691 -0.514111 -0.816449 15 1 0 3.087378 -1.455026 -1.210975 16 1 0 3.417417 0.303485 -0.986394 17 6 0 1.675749 2.086461 0.175803 18 1 0 1.314125 3.021315 0.575970 19 1 0 2.596879 2.194019 -0.376321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429689 0.000000 3 O 1.471509 2.614470 0.000000 4 C 2.757397 3.899878 2.882236 0.000000 5 C 3.110053 4.406616 2.466667 1.487969 0.000000 6 H 2.783378 3.104285 3.722784 2.194303 3.485207 7 C 2.303882 2.976750 2.871022 1.477840 2.504192 8 C 2.955420 4.020179 1.943539 2.514519 1.488537 9 C 3.068919 3.703557 2.530291 2.893441 2.487277 10 C 2.754479 3.148762 2.935509 2.485154 2.861922 11 H 3.641418 4.684870 2.318676 3.486942 2.212046 12 H 3.843821 4.231416 3.216704 3.976847 3.464871 13 H 3.414740 3.362858 3.790165 3.463754 3.949635 14 C 4.221296 5.596647 3.416791 2.498274 1.339872 15 H 4.860285 6.216813 3.790454 3.496015 2.135361 16 H 4.818189 6.208123 4.231029 2.789622 2.136356 17 C 3.647551 4.742645 3.972876 1.341394 2.491365 18 H 4.027876 4.885873 4.670092 2.135071 3.489669 19 H 4.408134 5.618618 4.514779 2.137694 2.778966 6 7 8 9 10 6 H 0.000000 7 C 1.091712 0.000000 8 C 3.844119 2.755186 0.000000 9 C 3.412409 2.422611 1.388535 0.000000 10 C 2.151593 1.388044 2.401330 1.412059 0.000000 11 H 4.914426 3.831099 1.091540 2.165725 3.398143 12 H 4.303342 3.402133 2.159985 1.085439 2.170805 13 H 2.485207 2.157115 3.388062 2.167300 1.091966 14 C 4.666433 3.768192 2.458590 3.649984 4.172515 15 H 5.607498 4.638139 2.721108 4.007964 4.816935 16 H 4.961359 4.228377 3.468010 4.567634 4.873880 17 C 2.670730 2.460219 3.776627 4.223007 3.678519 18 H 2.487014 2.730810 4.648974 4.876574 4.053559 19 H 3.749709 3.465650 4.232068 4.921188 4.591622 11 12 13 14 15 11 H 0.000000 12 H 2.516499 0.000000 13 H 4.299176 2.492557 0.000000 14 C 2.692904 4.503218 5.250139 0.000000 15 H 2.512448 4.671778 5.873322 1.080832 0.000000 16 H 3.771597 5.479492 5.933903 1.081175 1.803254 17 C 4.662418 5.302036 4.538156 2.976649 4.056843 18 H 5.602231 5.935834 4.726438 4.055209 5.135681 19 H 4.955511 5.986216 5.513057 2.746923 3.775283 16 17 18 19 16 H 0.000000 17 C 2.750111 0.000000 18 H 3.775104 1.079285 0.000000 19 H 2.149323 1.079300 1.799092 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 -1.396673 0.372630 -0.789426 2 8 0 -2.757509 0.487050 -0.366289 3 8 0 -0.651689 -0.838191 -1.169229 4 6 0 1.050097 0.913731 0.361123 5 6 0 1.559858 -0.375369 -0.179631 6 1 0 -0.625792 1.759294 1.497515 7 6 0 -0.207064 0.819557 1.132282 8 6 0 0.680673 -1.554125 0.051261 9 6 0 -0.120745 -1.600959 1.184205 10 6 0 -0.572602 -0.379140 1.729086 11 1 0 0.886528 -2.452514 -0.533532 12 1 0 -0.513618 -2.542194 1.555563 13 1 0 -1.306859 -0.392782 2.537213 14 6 0 2.731026 -0.510955 -0.816214 15 1 0 3.088650 -1.451047 -1.211851 16 1 0 3.417109 0.307450 -0.984860 17 6 0 1.673528 2.087415 0.179082 18 1 0 1.310970 3.021434 0.580350 19 1 0 2.594750 2.196482 -0.372591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5583921 0.9429436 0.8594762 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 347.7899413025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000688 0.000199 -0.000297 Ang= -0.09 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) = 0.644103348674E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0002 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 -0.000072612 0.000025780 0.000085010 2 8 -0.000089745 -0.000000925 -0.000048925 3 8 0.000090209 -0.000082000 -0.000026143 4 6 0.000066425 0.000019624 0.000035118 5 6 0.000027251 -0.000001769 0.000002589 6 1 0.000001991 0.000008854 0.000022514 7 6 0.000052642 0.000066779 -0.000072184 8 6 -0.000030077 0.000025911 -0.000075602 9 6 -0.000051475 0.000046453 0.000054814 10 6 0.000001112 -0.000104809 0.000016864 11 1 0.000003568 -0.000001655 0.000000709 12 1 0.000001664 -0.000001774 0.000001865 13 1 -0.000000951 0.000002718 0.000001527 14 6 -0.000007548 -0.000000899 0.000003590 15 1 0.000000910 -0.000001207 0.000000620 16 1 0.000000693 0.000001477 0.000000108 17 6 0.000007148 -0.000003837 -0.000003193 18 1 0.000000830 -0.000000009 0.000002216 19 1 -0.000002037 0.000001288 -0.000001498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104809 RMS 0.000038740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265983 RMS 0.000055890 Search for a local minimum. Step number 2 out of a maximum of 98 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= 4.13D-07 DEPred=-2.49D-08 R=-1.66D+01 Trust test=-1.66D+01 RLast= 3.78D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00942 0.01257 0.01398 0.01726 0.01896 Eigenvalues --- 0.02091 0.02146 0.02197 0.02439 0.02864 Eigenvalues --- 0.02865 0.02884 0.02884 0.03776 0.05613 Eigenvalues --- 0.09419 0.10297 0.11719 0.15002 0.15690 Eigenvalues --- 0.15883 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.17113 0.19231 0.21638 0.23368 0.24987 Eigenvalues --- 0.24995 0.25000 0.31830 0.32485 0.34057 Eigenvalues --- 0.34582 0.34589 0.34635 0.35344 0.35852 Eigenvalues --- 0.35893 0.36079 0.36081 0.39353 0.42204 Eigenvalues --- 0.45037 0.52069 0.56891 0.57257 0.88540 Eigenvalues --- 1.06480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.32403867D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.05369 0.94631 Iteration 1 RMS(Cart)= 0.00100589 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70172 0.00007 0.00000 0.00000 0.00000 2.70172 R2 2.78075 0.00011 -0.00001 0.00003 0.00001 2.78076 R3 3.67276 0.00002 0.00014 -0.00018 -0.00004 3.67272 R4 2.81185 -0.00003 -0.00001 0.00001 0.00000 2.81185 R5 2.79271 -0.00001 0.00000 0.00000 0.00000 2.79271 R6 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R7 2.81293 0.00004 -0.00003 0.00004 0.00002 2.81295 R8 2.53199 -0.00001 0.00000 0.00000 0.00000 2.53199 R9 2.06304 0.00001 0.00000 0.00000 0.00000 2.06304 R10 2.62302 0.00011 -0.00001 0.00003 0.00002 2.62304 R11 2.62395 0.00004 0.00000 0.00001 0.00001 2.62396 R12 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R13 2.66841 -0.00002 0.00002 -0.00003 -0.00001 2.66840 R14 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R15 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 A1 2.24482 -0.00004 -0.00003 0.00003 0.00000 2.24482 A2 2.08070 0.00027 0.00011 -0.00009 0.00002 2.08072 A3 2.01071 -0.00004 0.00001 -0.00001 -0.00001 2.01070 A4 2.15255 0.00001 -0.00001 0.00001 0.00000 2.15255 A5 2.11991 0.00003 0.00000 0.00000 0.00000 2.11992 A6 2.01234 0.00006 0.00002 -0.00001 0.00001 2.01235 A7 2.16492 -0.00003 -0.00001 0.00001 -0.00001 2.16491 A8 2.10579 -0.00003 -0.00001 0.00001 -0.00001 2.10578 A9 2.03309 0.00000 0.00000 0.00000 0.00000 2.03308 A10 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A11 2.09268 -0.00001 0.00001 -0.00002 -0.00001 2.09267 A12 1.58659 0.00017 0.00001 0.00007 0.00007 1.58666 A13 1.70030 -0.00005 0.00015 -0.00019 -0.00004 1.70025 A14 1.66698 -0.00008 -0.00006 0.00004 -0.00001 1.66696 A15 2.08767 -0.00002 0.00000 0.00001 0.00001 2.08768 A16 2.04572 -0.00004 -0.00003 0.00001 -0.00002 2.04570 A17 2.11557 0.00006 0.00000 0.00000 0.00001 2.11558 A18 2.06049 -0.00003 0.00002 -0.00002 -0.00001 2.06049 A19 2.11449 0.00001 -0.00001 0.00001 0.00000 2.11450 A20 2.09726 0.00002 0.00000 0.00001 0.00000 2.09726 A21 2.09100 0.00002 0.00000 0.00001 0.00001 2.09101 A22 2.10142 -0.00001 0.00000 0.00000 0.00000 2.10141 A23 2.08281 -0.00001 0.00000 -0.00001 0.00000 2.08281 A24 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A28 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 -1.85546 -0.00015 -0.00002 -0.00016 -0.00018 -1.85564 D2 -1.19505 -0.00013 -0.00205 -0.00006 -0.00211 -1.19716 D3 0.89988 -0.00013 -0.00204 -0.00006 -0.00210 0.89778 D4 3.03825 -0.00010 -0.00202 -0.00008 -0.00210 3.03615 D5 0.07310 -0.00002 -0.00002 -0.00006 -0.00008 0.07302 D6 -3.05067 0.00000 0.00007 -0.00011 -0.00004 -3.05071 D7 -3.07354 -0.00001 -0.00005 0.00000 -0.00005 -3.07359 D8 0.08588 0.00000 0.00003 -0.00004 -0.00001 0.08586 D9 -3.09138 -0.00001 -0.00002 0.00003 0.00001 -3.09137 D10 0.41290 0.00001 -0.00004 0.00008 0.00004 0.41294 D11 0.05515 -0.00001 0.00001 -0.00003 -0.00002 0.05513 D12 -2.72375 0.00001 -0.00001 0.00002 0.00001 -2.72374 D13 -3.12883 0.00000 0.00002 -0.00003 -0.00001 -3.12884 D14 -0.00052 0.00000 0.00002 -0.00003 -0.00001 -0.00053 D15 0.00741 0.00000 -0.00002 0.00004 0.00002 0.00743 D16 3.13572 0.00000 -0.00002 0.00004 0.00002 3.13574 D17 1.19411 0.00003 0.00024 -0.00018 0.00006 1.19417 D18 -0.53488 -0.00001 0.00007 0.00000 0.00006 -0.53482 D19 2.88129 0.00003 0.00018 -0.00009 0.00008 2.88137 D20 -1.96465 0.00002 0.00016 -0.00013 0.00003 -1.96462 D21 2.58954 -0.00002 -0.00001 0.00004 0.00003 2.58957 D22 -0.27748 0.00001 0.00010 -0.00005 0.00005 -0.27743 D23 -3.13327 -0.00001 -0.00004 0.00002 -0.00002 -3.13329 D24 0.01143 -0.00001 -0.00003 0.00001 -0.00002 0.01141 D25 0.02706 0.00001 0.00004 -0.00003 0.00002 0.02707 D26 -3.11143 0.00001 0.00005 -0.00004 0.00001 -3.11141 D27 -0.46939 0.00001 0.00007 -0.00006 0.00001 -0.46938 D28 2.80829 -0.00003 0.00003 -0.00006 -0.00003 2.80826 D29 3.04725 0.00002 0.00005 0.00000 0.00004 3.04729 D30 0.04174 -0.00001 0.00001 -0.00001 0.00000 0.04174 D31 -1.15117 -0.00014 -0.00014 0.00007 -0.00008 -1.15125 D32 1.83223 -0.00012 -0.00007 0.00002 -0.00005 1.83218 D33 0.51210 0.00002 -0.00005 0.00004 -0.00002 0.51208 D34 -2.78769 0.00004 0.00002 -0.00001 0.00001 -2.78767 D35 -2.91531 -0.00003 -0.00017 0.00013 -0.00004 -2.91535 D36 0.06809 -0.00001 -0.00010 0.00009 -0.00001 0.06808 D37 -0.00409 -0.00004 -0.00002 -0.00001 -0.00003 -0.00411 D38 3.00287 -0.00001 0.00002 0.00000 0.00001 3.00289 D39 -2.98911 -0.00006 -0.00009 0.00003 -0.00006 -2.98916 D40 0.01785 -0.00003 -0.00006 0.00004 -0.00001 0.01784 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.005861 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-4.230028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.397900 0.372155 -0.788497 2 8 0 -2.759046 0.486075 -0.366221 3 8 0 -0.652318 -0.838357 -1.168137 4 6 0 1.051833 0.913759 0.359670 5 6 0 1.560039 -0.376538 -0.179691 6 1 0 -0.622862 1.762496 1.495454 7 6 0 -0.205250 0.821870 1.131228 8 6 0 0.679657 -1.554085 0.052865 9 6 0 -0.121537 -1.598684 1.186063 10 6 0 -0.571950 -0.375720 1.729559 11 1 0 0.884442 -2.453405 -0.530869 12 1 0 -0.515306 -2.539046 1.558679 13 1 0 -1.306015 -0.387592 2.537889 14 6 0 2.730889 -0.514151 -0.816424 15 1 0 3.087394 -1.455102 -1.211027 16 1 0 3.417809 0.303311 -0.986236 17 6 0 1.676502 2.086544 0.176088 18 1 0 1.315066 3.021434 0.576340 19 1 0 2.597707 2.193951 -0.375940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429691 0.000000 3 O 1.471515 2.614478 0.000000 4 C 2.759133 3.902901 2.882401 0.000000 5 C 3.111364 4.408333 2.466744 1.487968 0.000000 6 H 2.783912 3.107792 3.722904 2.194303 3.485202 7 C 2.304343 2.979427 2.871114 1.477838 2.504184 8 C 2.955424 4.020269 1.943520 2.514537 1.488547 9 C 3.067929 3.703007 2.530233 2.893456 2.487292 10 C 2.753564 3.149346 2.935495 2.485161 2.861925 11 H 3.641325 4.684300 2.318647 3.486958 2.212043 12 H 3.842304 4.229772 3.216620 3.976860 3.464885 13 H 3.413282 3.362803 3.790136 3.463755 3.949636 14 C 4.222939 5.598440 3.416856 2.498270 1.339872 15 H 4.861611 6.217936 3.790469 3.496012 2.135361 16 H 4.820259 6.210585 4.231126 2.789615 2.136357 17 C 3.649863 4.746545 3.973083 1.341394 2.491368 18 H 4.030092 4.890282 4.670308 2.135072 3.489672 19 H 4.410671 5.622432 4.514989 2.137695 2.778972 6 7 8 9 10 6 H 0.000000 7 C 1.091713 0.000000 8 C 3.844128 2.755193 0.000000 9 C 3.412415 2.422621 1.388538 0.000000 10 C 2.151596 1.388053 2.401326 1.412055 0.000000 11 H 4.914445 3.831113 1.091540 2.165733 3.398145 12 H 4.303351 3.402147 2.159991 1.085440 2.170804 13 H 2.485205 2.157122 3.388059 2.167294 1.091966 14 C 4.666427 3.768185 2.458594 3.650001 4.172522 15 H 5.607493 4.638132 2.721106 4.007979 4.816940 16 H 4.961354 4.228371 3.468016 4.567652 4.873890 17 C 2.670732 2.460221 3.776647 4.223020 3.678526 18 H 2.487018 2.730814 4.648994 4.876584 4.053566 19 H 3.749711 3.465651 4.232088 4.921202 4.591630 11 12 13 14 15 11 H 0.000000 12 H 2.516514 0.000000 13 H 4.299182 2.492555 0.000000 14 C 2.692883 4.503233 5.250146 0.000000 15 H 2.512413 4.671794 5.873329 1.080832 0.000000 16 H 3.771577 5.479506 5.933913 1.081175 1.803253 17 C 4.662434 5.302044 4.538156 2.976646 4.056841 18 H 5.602250 5.935839 4.726435 4.055207 5.135679 19 H 4.955522 5.986223 5.513058 2.746922 3.775282 16 17 18 19 16 H 0.000000 17 C 2.750103 0.000000 18 H 3.775098 1.079285 0.000000 19 H 2.149314 1.079300 1.799092 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 -1.397774 0.372070 -0.788909 2 8 0 -2.759006 0.485994 -0.366910 3 8 0 -0.652094 -0.838454 -1.168316 4 6 0 1.051722 0.913801 0.359704 5 6 0 1.560059 -0.376524 -0.179466 6 1 0 -0.623214 1.762586 1.495098 7 6 0 -0.205513 0.821943 1.131020 8 6 0 0.679653 -1.554071 0.053000 9 6 0 -0.121764 -1.598605 1.186042 10 6 0 -0.572307 -0.375612 1.729363 11 1 0 0.884571 -2.453429 -0.530631 12 1 0 -0.515589 -2.538949 1.558647 13 1 0 -1.306532 -0.387440 2.537548 14 6 0 2.731037 -0.514159 -0.815958 15 1 0 3.087638 -1.455131 -1.210424 16 1 0 3.417975 0.303304 -0.985692 17 6 0 1.676405 2.086586 0.176162 18 1 0 1.314871 3.021497 0.576277 19 1 0 2.597716 2.193972 -0.375692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591127 0.9423416 0.8590366 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 347.7725010758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000714 -0.000132 0.000292 Ang= 0.09 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) = 0.644062560445E-02 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0002 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 -0.000016104 0.000048731 -0.000024093 2 8 -0.000020297 -0.000000498 0.000006325 3 8 0.000042846 -0.000058779 0.000011315 4 6 0.000019643 0.000003408 0.000000283 5 6 0.000009167 -0.000003689 0.000004178 6 1 0.000003573 0.000006056 0.000011190 7 6 -0.000009668 0.000028354 -0.000029132 8 6 -0.000008681 0.000025011 -0.000062906 9 6 -0.000031558 0.000025743 0.000041465 10 6 0.000009657 -0.000069146 0.000029874 11 1 0.000004208 -0.000001155 0.000002991 12 1 0.000002688 -0.000000903 0.000001727 13 1 0.000000757 0.000001195 0.000002943 14 6 -0.000005131 -0.000000069 0.000002405 15 1 0.000000253 -0.000000297 0.000000392 16 1 -0.000000085 0.000000289 -0.000000144 17 6 -0.000001489 -0.000004491 0.000001244 18 1 0.000000153 0.000000298 0.000000447 19 1 0.000000067 -0.000000058 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069146 RMS 0.000021121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089551 RMS 0.000016336 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -4.08D-07 DEPred=-4.23D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 3.66D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00974 0.01361 0.01465 0.01801 0.01897 Eigenvalues --- 0.02091 0.02145 0.02179 0.02387 0.02864 Eigenvalues --- 0.02865 0.02884 0.02884 0.03765 0.06085 Eigenvalues --- 0.09229 0.09698 0.11660 0.15001 0.15712 Eigenvalues --- 0.15887 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17939 0.19586 0.21716 0.23478 0.24992 Eigenvalues --- 0.24995 0.25000 0.31675 0.32239 0.34133 Eigenvalues --- 0.34586 0.34593 0.34635 0.35344 0.35848 Eigenvalues --- 0.35891 0.36073 0.36081 0.36401 0.42229 Eigenvalues --- 0.45377 0.47143 0.56897 0.57231 0.86742 Eigenvalues --- 1.05903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.65650373D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.15534 0.03521 0.80946 Iteration 1 RMS(Cart)= 0.00015493 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 2.70172 0.00002 0.00000 0.00001 0.00000 2.70173 R2 2.78076 0.00005 -0.00002 0.00003 0.00001 2.78077 R3 3.67272 0.00000 0.00015 -0.00015 0.00001 3.67273 R4 2.81185 0.00000 -0.00001 0.00001 0.00000 2.81185 R5 2.79271 0.00002 0.00000 0.00000 0.00001 2.79272 R6 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R7 2.81295 0.00000 -0.00004 0.00004 0.00000 2.81294 R8 2.53199 -0.00001 0.00000 0.00000 0.00000 2.53199 R9 2.06304 0.00001 0.00000 0.00001 0.00000 2.06304 R10 2.62304 0.00004 -0.00003 0.00004 0.00001 2.62305 R11 2.62396 0.00005 -0.00001 0.00002 0.00002 2.62397 R12 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R13 2.66840 -0.00003 0.00002 -0.00003 -0.00001 2.66839 R14 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R15 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 A1 2.24482 -0.00001 -0.00002 0.00002 -0.00001 2.24481 A2 2.08072 0.00009 0.00008 -0.00001 0.00007 2.08078 A3 2.01070 0.00000 0.00001 -0.00001 0.00001 2.01071 A4 2.15255 0.00000 -0.00001 0.00001 0.00000 2.15255 A5 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A6 2.01235 0.00000 0.00001 0.00000 0.00001 2.01236 A7 2.16491 0.00000 -0.00001 0.00000 0.00000 2.16491 A8 2.10578 0.00000 0.00000 0.00000 0.00000 2.10577 A9 2.03308 0.00000 0.00000 0.00000 -0.00001 2.03308 A10 2.09834 -0.00001 0.00000 -0.00001 -0.00001 2.09834 A11 2.09267 0.00000 0.00002 -0.00002 -0.00001 2.09267 A12 1.58666 0.00001 -0.00006 0.00009 0.00003 1.58669 A13 1.70025 0.00003 0.00016 -0.00009 0.00007 1.70033 A14 1.66696 -0.00003 -0.00004 0.00000 -0.00003 1.66693 A15 2.08768 -0.00001 -0.00001 0.00001 0.00000 2.08768 A16 2.04570 0.00000 -0.00001 0.00000 -0.00001 2.04570 A17 2.11558 0.00000 0.00000 -0.00001 -0.00001 2.11556 A18 2.06049 0.00001 0.00002 0.00000 0.00002 2.06050 A19 2.11450 -0.00001 -0.00001 0.00001 0.00000 2.11449 A20 2.09726 0.00000 0.00000 0.00000 0.00000 2.09726 A21 2.09101 -0.00001 -0.00001 0.00000 0.00000 2.09101 A22 2.10141 0.00000 0.00000 0.00000 0.00000 2.10142 A23 2.08281 0.00000 0.00000 0.00000 0.00000 2.08282 A24 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A28 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 -1.85564 0.00000 0.00013 -0.00013 0.00000 -1.85564 D2 -1.19716 0.00001 0.00003 0.00016 0.00018 -1.19698 D3 0.89778 0.00000 0.00003 0.00017 0.00019 0.89797 D4 3.03615 0.00000 0.00005 0.00014 0.00019 3.03633 D5 0.07302 0.00001 0.00005 -0.00006 -0.00001 0.07301 D6 -3.05071 0.00001 0.00009 -0.00006 0.00003 -3.05068 D7 -3.07359 0.00000 0.00000 -0.00002 -0.00003 -3.07362 D8 0.08586 0.00001 0.00004 -0.00002 0.00002 0.08588 D9 -3.09137 -0.00001 -0.00002 -0.00004 -0.00006 -3.09143 D10 0.41294 0.00000 -0.00007 0.00007 0.00000 0.41294 D11 0.05513 0.00000 0.00003 -0.00007 -0.00004 0.05509 D12 -2.72374 0.00001 -0.00002 0.00004 0.00002 -2.72372 D13 -3.12884 0.00000 0.00002 -0.00001 0.00001 -3.12883 D14 -0.00053 0.00000 0.00002 -0.00001 0.00001 -0.00052 D15 0.00743 0.00000 -0.00003 0.00003 -0.00001 0.00742 D16 3.13574 0.00000 -0.00003 0.00003 -0.00001 3.13573 D17 1.19417 0.00003 0.00015 -0.00001 0.00015 1.19432 D18 -0.53482 -0.00001 0.00000 0.00004 0.00004 -0.53478 D19 2.88137 0.00001 0.00008 0.00004 0.00012 2.88149 D20 -1.96462 0.00003 0.00012 -0.00001 0.00010 -1.96452 D21 2.58957 -0.00001 -0.00003 0.00004 0.00000 2.58957 D22 -0.27743 0.00001 0.00004 0.00004 0.00008 -0.27735 D23 -3.13329 0.00000 -0.00002 -0.00001 -0.00002 -3.13331 D24 0.01141 0.00000 -0.00001 -0.00001 -0.00002 0.01139 D25 0.02707 0.00000 0.00002 0.00000 0.00002 0.02709 D26 -3.11141 0.00000 0.00003 -0.00001 0.00002 -3.11139 D27 -0.46938 -0.00001 0.00005 -0.00006 -0.00001 -0.46939 D28 2.80826 -0.00001 0.00005 -0.00009 -0.00003 2.80823 D29 3.04729 0.00000 0.00000 0.00004 0.00005 3.04734 D30 0.04174 0.00000 0.00001 0.00002 0.00003 0.04177 D31 -1.15125 -0.00002 -0.00006 -0.00008 -0.00014 -1.15138 D32 1.83218 -0.00001 -0.00002 -0.00002 -0.00004 1.83214 D33 0.51208 0.00001 -0.00003 -0.00002 -0.00006 0.51203 D34 -2.78767 0.00001 0.00001 0.00004 0.00004 -2.78763 D35 -2.91535 -0.00001 -0.00011 -0.00003 -0.00014 -2.91549 D36 0.06808 0.00000 -0.00008 0.00003 -0.00004 0.06804 D37 -0.00411 0.00000 0.00001 0.00003 0.00004 -0.00407 D38 3.00289 0.00000 0.00000 0.00006 0.00006 3.00295 D39 -2.98916 -0.00001 -0.00003 -0.00003 -0.00006 -2.98922 D40 0.01784 0.00000 -0.00004 0.00000 -0.00004 0.01780 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-3.084867D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4297 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4715 -DE/DX = 0.0001 ! ! R3 R(3,8) 1.9435 -DE/DX = 0.0 ! ! R4 R(4,5) 1.488 -DE/DX = 0.0 ! ! R5 R(4,7) 1.4778 -DE/DX = 0.0 ! ! R6 R(4,17) 1.3414 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4885 -DE/DX = 0.0 ! ! R8 R(5,14) 1.3399 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3881 -DE/DX = 0.0 ! ! R11 R(8,9) 1.3885 -DE/DX = 0.0 ! ! R12 R(8,11) 1.0915 -DE/DX = 0.0 ! ! R13 R(9,10) 1.4121 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0854 -DE/DX = 0.0 ! ! R15 R(10,13) 1.092 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.6187 -DE/DX = 0.0 ! ! A2 A(1,3,8) 119.2164 -DE/DX = 0.0001 ! ! A3 A(5,4,7) 115.2047 -DE/DX = 0.0 ! ! A4 A(5,4,17) 123.3323 -DE/DX = 0.0 ! ! A5 A(7,4,17) 121.4624 -DE/DX = 0.0 ! ! A6 A(4,5,8) 115.2994 -DE/DX = 0.0 ! ! A7 A(4,5,14) 124.0405 -DE/DX = 0.0 ! ! A8 A(8,5,14) 120.6522 -DE/DX = 0.0 ! ! A9 A(4,7,6) 116.4872 -DE/DX = 0.0 ! ! A10 A(4,7,10) 120.2262 -DE/DX = 0.0 ! ! A11 A(6,7,10) 119.9014 -DE/DX = 0.0 ! ! A12 A(3,8,5) 90.9089 -DE/DX = 0.0 ! ! A13 A(3,8,9) 97.4174 -DE/DX = 0.0 ! ! A14 A(3,8,11) 95.51 -DE/DX = 0.0 ! ! A15 A(5,8,9) 119.6152 -DE/DX = 0.0 ! ! A16 A(5,8,11) 117.2101 -DE/DX = 0.0 ! ! A17 A(9,8,11) 121.2135 -DE/DX = 0.0 ! ! A18 A(8,9,10) 118.0571 -DE/DX = 0.0 ! ! A19 A(8,9,12) 121.1518 -DE/DX = 0.0 ! ! A20 A(10,9,12) 120.1644 -DE/DX = 0.0 ! ! A21 A(7,10,9) 119.806 -DE/DX = 0.0 ! ! A22 A(7,10,13) 120.4021 -DE/DX = 0.0 ! ! A23 A(9,10,13) 119.3363 -DE/DX = 0.0 ! ! A24 A(5,14,15) 123.4457 -DE/DX = 0.0 ! ! A25 A(5,14,16) 123.5169 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0372 -DE/DX = 0.0 ! ! A27 A(4,17,18) 123.41 -DE/DX = 0.0 ! ! A28 A(4,17,19) 123.6748 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9114 -DE/DX = 0.0 ! ! D1 D(2,1,3,8) -106.3202 -DE/DX = 0.0 ! ! D2 D(1,3,8,5) -68.5923 -DE/DX = 0.0 ! ! D3 D(1,3,8,9) 51.4389 -DE/DX = 0.0 ! ! D4 D(1,3,8,11) 173.9583 -DE/DX = 0.0 ! ! D5 D(7,4,5,8) 4.1838 -DE/DX = 0.0 ! ! D6 D(7,4,5,14) -174.793 -DE/DX = 0.0 ! ! D7 D(17,4,5,8) -176.1036 -DE/DX = 0.0 ! ! D8 D(17,4,5,14) 4.9196 -DE/DX = 0.0 ! ! D9 D(5,4,7,6) -177.1226 -DE/DX = 0.0 ! ! D10 D(5,4,7,10) 23.6599 -DE/DX = 0.0 ! ! D11 D(17,4,7,6) 3.1589 -DE/DX = 0.0 ! ! D12 D(17,4,7,10) -156.0586 -DE/DX = 0.0 ! ! D13 D(5,4,17,18) -179.2694 -DE/DX = 0.0 ! ! D14 D(5,4,17,19) -0.0305 -DE/DX = 0.0 ! ! D15 D(7,4,17,18) 0.4258 -DE/DX = 0.0 ! ! D16 D(7,4,17,19) 179.6647 -DE/DX = 0.0 ! ! D17 D(4,5,8,3) 68.4209 -DE/DX = 0.0 ! ! D18 D(4,5,8,9) -30.6428 -DE/DX = 0.0 ! ! D19 D(4,5,8,11) 165.0901 -DE/DX = 0.0 ! ! D20 D(14,5,8,3) -112.5647 -DE/DX = 0.0 ! ! D21 D(14,5,8,9) 148.3716 -DE/DX = 0.0 ! ! D22 D(14,5,8,11) -15.8954 -DE/DX = 0.0 ! ! D23 D(4,5,14,15) -179.5241 -DE/DX = 0.0 ! ! D24 D(4,5,14,16) 0.6538 -DE/DX = 0.0 ! ! D25 D(8,5,14,15) 1.5513 -DE/DX = 0.0 ! ! D26 D(8,5,14,16) -178.2709 -DE/DX = 0.0 ! ! D27 D(4,7,10,9) -26.8935 -DE/DX = 0.0 ! ! D28 D(4,7,10,13) 160.9015 -DE/DX = 0.0 ! ! D29 D(6,7,10,9) 174.5968 -DE/DX = 0.0 ! ! D30 D(6,7,10,13) 2.3917 -DE/DX = 0.0 ! ! D31 D(3,8,9,10) -65.9616 -DE/DX = 0.0 ! ! D32 D(3,8,9,12) 104.9762 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 29.3402 -DE/DX = 0.0 ! ! D34 D(5,8,9,12) -159.7219 -DE/DX = 0.0 ! ! D35 D(11,8,9,10) -167.0372 -DE/DX = 0.0 ! ! D36 D(11,8,9,12) 3.9006 -DE/DX = 0.0 ! ! D37 D(8,9,10,7) -0.2356 -DE/DX = 0.0 ! ! D38 D(8,9,10,13) 172.0527 -DE/DX = 0.0 ! ! D39 D(12,9,10,7) -171.2663 -DE/DX = 0.0 ! ! D40 D(12,9,10,13) 1.022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.397900 0.372155 -0.788497 2 8 0 -2.759046 0.486075 -0.366221 3 8 0 -0.652318 -0.838357 -1.168137 4 6 0 1.051833 0.913759 0.359670 5 6 0 1.560039 -0.376538 -0.179691 6 1 0 -0.622862 1.762496 1.495454 7 6 0 -0.205250 0.821870 1.131228 8 6 0 0.679657 -1.554085 0.052865 9 6 0 -0.121537 -1.598684 1.186063 10 6 0 -0.571950 -0.375720 1.729559 11 1 0 0.884442 -2.453405 -0.530869 12 1 0 -0.515306 -2.539046 1.558679 13 1 0 -1.306015 -0.387592 2.537889 14 6 0 2.730889 -0.514151 -0.816424 15 1 0 3.087394 -1.455102 -1.211027 16 1 0 3.417809 0.303311 -0.986236 17 6 0 1.676502 2.086544 0.176088 18 1 0 1.315066 3.021434 0.576340 19 1 0 2.597707 2.193951 -0.375940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429691 0.000000 3 O 1.471515 2.614478 0.000000 4 C 2.759133 3.902901 2.882401 0.000000 5 C 3.111364 4.408333 2.466744 1.487968 0.000000 6 H 2.783912 3.107792 3.722904 2.194303 3.485202 7 C 2.304343 2.979427 2.871114 1.477838 2.504184 8 C 2.955424 4.020269 1.943520 2.514537 1.488547 9 C 3.067929 3.703007 2.530233 2.893456 2.487292 10 C 2.753564 3.149346 2.935495 2.485161 2.861925 11 H 3.641325 4.684300 2.318647 3.486958 2.212043 12 H 3.842304 4.229772 3.216620 3.976860 3.464885 13 H 3.413282 3.362803 3.790136 3.463755 3.949636 14 C 4.222939 5.598440 3.416856 2.498270 1.339872 15 H 4.861611 6.217936 3.790469 3.496012 2.135361 16 H 4.820259 6.210585 4.231126 2.789615 2.136357 17 C 3.649863 4.746545 3.973083 1.341394 2.491368 18 H 4.030092 4.890282 4.670308 2.135072 3.489672 19 H 4.410671 5.622432 4.514989 2.137695 2.778972 6 7 8 9 10 6 H 0.000000 7 C 1.091713 0.000000 8 C 3.844128 2.755193 0.000000 9 C 3.412415 2.422621 1.388538 0.000000 10 C 2.151596 1.388053 2.401326 1.412055 0.000000 11 H 4.914445 3.831113 1.091540 2.165733 3.398145 12 H 4.303351 3.402147 2.159991 1.085440 2.170804 13 H 2.485205 2.157122 3.388059 2.167294 1.091966 14 C 4.666427 3.768185 2.458594 3.650001 4.172522 15 H 5.607493 4.638132 2.721106 4.007979 4.816940 16 H 4.961354 4.228371 3.468016 4.567652 4.873890 17 C 2.670732 2.460221 3.776647 4.223020 3.678526 18 H 2.487018 2.730814 4.648994 4.876584 4.053566 19 H 3.749711 3.465651 4.232088 4.921202 4.591630 11 12 13 14 15 11 H 0.000000 12 H 2.516514 0.000000 13 H 4.299182 2.492555 0.000000 14 C 2.692883 4.503233 5.250146 0.000000 15 H 2.512413 4.671794 5.873329 1.080832 0.000000 16 H 3.771577 5.479506 5.933913 1.081175 1.803253 17 C 4.662434 5.302044 4.538156 2.976646 4.056841 18 H 5.602250 5.935839 4.726435 4.055207 5.135679 19 H 4.955522 5.986223 5.513058 2.746922 3.775282 16 17 18 19 16 H 0.000000 17 C 2.750103 0.000000 18 H 3.775098 1.079285 0.000000 19 H 2.149314 1.079300 1.799092 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 -1.397774 0.372070 -0.788909 2 8 0 -2.759006 0.485994 -0.366910 3 8 0 -0.652094 -0.838454 -1.168316 4 6 0 1.051722 0.913801 0.359704 5 6 0 1.560059 -0.376524 -0.179466 6 1 0 -0.623214 1.762586 1.495098 7 6 0 -0.205513 0.821943 1.131020 8 6 0 0.679653 -1.554071 0.053000 9 6 0 -0.121764 -1.598605 1.186042 10 6 0 -0.572307 -0.375612 1.729363 11 1 0 0.884571 -2.453429 -0.530631 12 1 0 -0.515589 -2.538949 1.558647 13 1 0 -1.306532 -0.387440 2.537548 14 6 0 2.731037 -0.514159 -0.815958 15 1 0 3.087638 -1.455131 -1.210424 16 1 0 3.417975 0.303304 -0.985692 17 6 0 1.676405 2.086586 0.176162 18 1 0 1.314871 3.021497 0.576277 19 1 0 2.597716 2.193972 -0.375692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591127 0.9423416 0.8590366 ********************************************************************** 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 -- -1.17074 -1.10937 -1.07006 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85088 -0.77493 -0.74985 -0.71957 Alpha occ. eigenvalues -- -0.63637 -0.61214 -0.60351 -0.58619 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52824 -0.52117 -0.51494 -0.49413 Alpha occ. eigenvalues -- -0.47357 -0.45720 -0.44430 -0.43761 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01500 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07909 0.09707 0.13076 0.13464 0.14823 Alpha virt. eigenvalues -- 0.16323 0.16931 0.18460 0.19320 0.20271 Alpha virt. eigenvalues -- 0.20748 0.20903 0.21112 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26997 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.810097 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.628793 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.624191 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900558 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.008105 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828570 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.349737 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.877017 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.353824 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.996838 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854863 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827404 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853423 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327573 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841807 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839667 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400763 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838671 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 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838100 Mulliken charges: 1 1 S 1.189903 2 O -0.628793 3 O -0.624191 4 C 0.099442 5 C -0.008105 6 H 0.171430 7 C -0.349737 8 C 0.122983 9 C -0.353824 10 C 0.003162 11 H 0.145137 12 H 0.172596 13 H 0.146577 14 C -0.327573 15 H 0.158193 16 H 0.160333 17 C -0.400763 18 H 0.161329 19 H 0.161900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189903 2 O -0.628793 3 O -0.624191 4 C 0.099442 5 C -0.008105 7 C -0.178307 8 C 0.268120 9 C -0.181228 10 C 0.149739 14 C -0.009046 17 C -0.077535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4742 Y= 0.3392 Z= 0.0827 Tot= 2.4987 N-N= 3.477725010758D+02 E-N=-6.237720483822D+02 KE=-3.449031788821D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|CT1515|16-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,-1.397899554,0.3721546141,-0.7884967822|O,-2.7590 463581,0.4860749467,-0.3662210971|O,-0.6523177958,-0.8383568223,-1.168 1365214|C,1.0518334981,0.9137585586,0.3596703472|C,1.5600393208,-0.376 5384576,-0.1796905826|H,-0.6228616951,1.7624955088,1.4954543352|C,-0.2 052504845,0.8218696062,1.1312277891|C,0.679656656,-1.5540851415,0.0528 654939|C,-0.1215374265,-1.5986836554,1.1860630088|C,-0.5719497371,-0.3 757202825,1.7295593839|H,0.8844422895,-2.4534053972,-0.5308691988|H,-0 .5153061271,-2.5390464373,1.5586794441|H,-1.3060153224,-0.3875915116,2 .5378886376|C,2.7308894001,-0.5141507479,-0.8164238109|H,3.0873938803, -1.4551023902,-1.2110267846|H,3.4178093081,0.3033109331,-0.9862359953| C,1.6765024909,2.0865438457,0.1760880154|H,1.3150657966,3.021433526,0. 5763397741|H,2.5977068603,2.1939513046,-0.3759404565||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0064406|RMSD=8.883e-009|RMSF=2.112e-005|Dipole =0.9734366,0.1334383,0.0323537|PG=C01 [X(C8H8O2S1)]||@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:28:09 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule product opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.397899554,0.3721546141,-0.7884967822 O,0,-2.7590463581,0.4860749467,-0.3662210971 O,0,-0.6523177958,-0.8383568223,-1.1681365214 C,0,1.0518334981,0.9137585586,0.3596703472 C,0,1.5600393208,-0.3765384576,-0.1796905826 H,0,-0.6228616951,1.7624955088,1.4954543352 C,0,-0.2052504845,0.8218696062,1.1312277891 C,0,0.679656656,-1.5540851415,0.0528654939 C,0,-0.1215374265,-1.5986836554,1.1860630088 C,0,-0.5719497371,-0.3757202825,1.7295593839 H,0,0.8844422895,-2.4534053972,-0.5308691988 H,0,-0.5153061271,-2.5390464373,1.5586794441 H,0,-1.3060153224,-0.3875915116,2.5378886376 C,0,2.7308894001,-0.5141507479,-0.8164238109 H,0,3.0873938803,-1.4551023902,-1.2110267846 H,0,3.4178093081,0.3033109331,-0.9862359953 C,0,1.6765024909,2.0865438457,0.1760880154 H,0,1.3150657966,3.021433526,0.5763397741 H,0,2.5977068603,2.1939513046,-0.3759404565 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4297 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4715 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.9435 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.488 calculate D2E/DX2 analytically ! ! R5 R(4,7) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(4,17) 1.3414 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.4885 calculate D2E/DX2 analytically ! ! R8 R(5,14) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3881 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.3885 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.4121 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0854 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.092 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0793 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.6187 calculate D2E/DX2 analytically ! ! A2 A(1,3,8) 119.2164 calculate D2E/DX2 analytically ! ! A3 A(5,4,7) 115.2047 calculate D2E/DX2 analytically ! ! A4 A(5,4,17) 123.3323 calculate D2E/DX2 analytically ! ! A5 A(7,4,17) 121.4624 calculate D2E/DX2 analytically ! ! A6 A(4,5,8) 115.2994 calculate D2E/DX2 analytically ! ! A7 A(4,5,14) 124.0405 calculate D2E/DX2 analytically ! ! A8 A(8,5,14) 120.6522 calculate D2E/DX2 analytically ! ! A9 A(4,7,6) 116.4872 calculate D2E/DX2 analytically ! ! A10 A(4,7,10) 120.2262 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 119.9014 calculate D2E/DX2 analytically ! ! A12 A(3,8,5) 90.9089 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 97.4174 calculate D2E/DX2 analytically ! ! A14 A(3,8,11) 95.51 calculate D2E/DX2 analytically ! ! A15 A(5,8,9) 119.6152 calculate D2E/DX2 analytically ! ! A16 A(5,8,11) 117.2101 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 121.2135 calculate D2E/DX2 analytically ! ! A18 A(8,9,10) 118.0571 calculate D2E/DX2 analytically ! ! A19 A(8,9,12) 121.1518 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 120.1644 calculate D2E/DX2 analytically ! ! A21 A(7,10,9) 119.806 calculate D2E/DX2 analytically ! ! A22 A(7,10,13) 120.4021 calculate D2E/DX2 analytically ! ! A23 A(9,10,13) 119.3363 calculate D2E/DX2 analytically ! ! A24 A(5,14,15) 123.4457 calculate D2E/DX2 analytically ! ! A25 A(5,14,16) 123.5169 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0372 calculate D2E/DX2 analytically ! ! A27 A(4,17,18) 123.41 calculate D2E/DX2 analytically ! ! A28 A(4,17,19) 123.6748 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.9114 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,8) -106.3202 calculate D2E/DX2 analytically ! ! D2 D(1,3,8,5) -68.5923 calculate D2E/DX2 analytically ! ! D3 D(1,3,8,9) 51.4389 calculate D2E/DX2 analytically ! ! D4 D(1,3,8,11) 173.9583 calculate D2E/DX2 analytically ! ! D5 D(7,4,5,8) 4.1838 calculate D2E/DX2 analytically ! ! D6 D(7,4,5,14) -174.793 calculate D2E/DX2 analytically ! ! D7 D(17,4,5,8) -176.1036 calculate D2E/DX2 analytically ! ! D8 D(17,4,5,14) 4.9196 calculate D2E/DX2 analytically ! ! D9 D(5,4,7,6) -177.1226 calculate D2E/DX2 analytically ! ! D10 D(5,4,7,10) 23.6599 calculate D2E/DX2 analytically ! ! D11 D(17,4,7,6) 3.1589 calculate D2E/DX2 analytically ! ! D12 D(17,4,7,10) -156.0586 calculate D2E/DX2 analytically ! ! D13 D(5,4,17,18) -179.2694 calculate D2E/DX2 analytically ! ! D14 D(5,4,17,19) -0.0305 calculate D2E/DX2 analytically ! ! D15 D(7,4,17,18) 0.4258 calculate D2E/DX2 analytically ! ! D16 D(7,4,17,19) 179.6647 calculate D2E/DX2 analytically ! ! D17 D(4,5,8,3) 68.4209 calculate D2E/DX2 analytically ! ! D18 D(4,5,8,9) -30.6428 calculate D2E/DX2 analytically ! ! D19 D(4,5,8,11) 165.0901 calculate D2E/DX2 analytically ! ! D20 D(14,5,8,3) -112.5647 calculate D2E/DX2 analytically ! ! D21 D(14,5,8,9) 148.3716 calculate D2E/DX2 analytically ! ! D22 D(14,5,8,11) -15.8954 calculate D2E/DX2 analytically ! ! D23 D(4,5,14,15) -179.5241 calculate D2E/DX2 analytically ! ! D24 D(4,5,14,16) 0.6538 calculate D2E/DX2 analytically ! ! D25 D(8,5,14,15) 1.5513 calculate D2E/DX2 analytically ! ! D26 D(8,5,14,16) -178.2709 calculate D2E/DX2 analytically ! ! D27 D(4,7,10,9) -26.8935 calculate D2E/DX2 analytically ! ! D28 D(4,7,10,13) 160.9015 calculate D2E/DX2 analytically ! ! D29 D(6,7,10,9) 174.5968 calculate D2E/DX2 analytically ! ! D30 D(6,7,10,13) 2.3917 calculate D2E/DX2 analytically ! ! D31 D(3,8,9,10) -65.9616 calculate D2E/DX2 analytically ! ! D32 D(3,8,9,12) 104.9762 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,10) 29.3402 calculate D2E/DX2 analytically ! ! D34 D(5,8,9,12) -159.7219 calculate D2E/DX2 analytically ! ! D35 D(11,8,9,10) -167.0372 calculate D2E/DX2 analytically ! ! D36 D(11,8,9,12) 3.9006 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,7) -0.2356 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,13) 172.0527 calculate D2E/DX2 analytically ! ! D39 D(12,9,10,7) -171.2663 calculate D2E/DX2 analytically ! ! D40 D(12,9,10,13) 1.022 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 -1.397900 0.372155 -0.788497 2 8 0 -2.759046 0.486075 -0.366221 3 8 0 -0.652318 -0.838357 -1.168137 4 6 0 1.051833 0.913759 0.359670 5 6 0 1.560039 -0.376538 -0.179691 6 1 0 -0.622862 1.762496 1.495454 7 6 0 -0.205250 0.821870 1.131228 8 6 0 0.679657 -1.554085 0.052865 9 6 0 -0.121537 -1.598684 1.186063 10 6 0 -0.571950 -0.375720 1.729559 11 1 0 0.884442 -2.453405 -0.530869 12 1 0 -0.515306 -2.539046 1.558679 13 1 0 -1.306015 -0.387592 2.537889 14 6 0 2.730889 -0.514151 -0.816424 15 1 0 3.087394 -1.455102 -1.211027 16 1 0 3.417809 0.303311 -0.986236 17 6 0 1.676502 2.086544 0.176088 18 1 0 1.315066 3.021434 0.576340 19 1 0 2.597707 2.193951 -0.375940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429691 0.000000 3 O 1.471515 2.614478 0.000000 4 C 2.759133 3.902901 2.882401 0.000000 5 C 3.111364 4.408333 2.466744 1.487968 0.000000 6 H 2.783912 3.107792 3.722904 2.194303 3.485202 7 C 2.304343 2.979427 2.871114 1.477838 2.504184 8 C 2.955424 4.020269 1.943520 2.514537 1.488547 9 C 3.067929 3.703007 2.530233 2.893456 2.487292 10 C 2.753564 3.149346 2.935495 2.485161 2.861925 11 H 3.641325 4.684300 2.318647 3.486958 2.212043 12 H 3.842304 4.229772 3.216620 3.976860 3.464885 13 H 3.413282 3.362803 3.790136 3.463755 3.949636 14 C 4.222939 5.598440 3.416856 2.498270 1.339872 15 H 4.861611 6.217936 3.790469 3.496012 2.135361 16 H 4.820259 6.210585 4.231126 2.789615 2.136357 17 C 3.649863 4.746545 3.973083 1.341394 2.491368 18 H 4.030092 4.890282 4.670308 2.135072 3.489672 19 H 4.410671 5.622432 4.514989 2.137695 2.778972 6 7 8 9 10 6 H 0.000000 7 C 1.091713 0.000000 8 C 3.844128 2.755193 0.000000 9 C 3.412415 2.422621 1.388538 0.000000 10 C 2.151596 1.388053 2.401326 1.412055 0.000000 11 H 4.914445 3.831113 1.091540 2.165733 3.398145 12 H 4.303351 3.402147 2.159991 1.085440 2.170804 13 H 2.485205 2.157122 3.388059 2.167294 1.091966 14 C 4.666427 3.768185 2.458594 3.650001 4.172522 15 H 5.607493 4.638132 2.721106 4.007979 4.816940 16 H 4.961354 4.228371 3.468016 4.567652 4.873890 17 C 2.670732 2.460221 3.776647 4.223020 3.678526 18 H 2.487018 2.730814 4.648994 4.876584 4.053566 19 H 3.749711 3.465651 4.232088 4.921202 4.591630 11 12 13 14 15 11 H 0.000000 12 H 2.516514 0.000000 13 H 4.299182 2.492555 0.000000 14 C 2.692883 4.503233 5.250146 0.000000 15 H 2.512413 4.671794 5.873329 1.080832 0.000000 16 H 3.771577 5.479506 5.933913 1.081175 1.803253 17 C 4.662434 5.302044 4.538156 2.976646 4.056841 18 H 5.602250 5.935839 4.726435 4.055207 5.135679 19 H 4.955522 5.986223 5.513058 2.746922 3.775282 16 17 18 19 16 H 0.000000 17 C 2.750103 0.000000 18 H 3.775098 1.079285 0.000000 19 H 2.149314 1.079300 1.799092 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 -1.397774 0.372070 -0.788909 2 8 0 -2.759006 0.485994 -0.366910 3 8 0 -0.652094 -0.838454 -1.168316 4 6 0 1.051722 0.913801 0.359704 5 6 0 1.560059 -0.376524 -0.179466 6 1 0 -0.623214 1.762586 1.495098 7 6 0 -0.205513 0.821943 1.131020 8 6 0 0.679653 -1.554071 0.053000 9 6 0 -0.121764 -1.598605 1.186042 10 6 0 -0.572307 -0.375612 1.729363 11 1 0 0.884571 -2.453429 -0.530631 12 1 0 -0.515589 -2.538949 1.558647 13 1 0 -1.306532 -0.387440 2.537548 14 6 0 2.731037 -0.514159 -0.815958 15 1 0 3.087638 -1.455131 -1.210424 16 1 0 3.417975 0.303304 -0.985692 17 6 0 1.676405 2.086586 0.176162 18 1 0 1.314871 3.021497 0.576277 19 1 0 2.597716 2.193972 -0.375692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591127 0.9423416 0.8590366 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 347.7725010758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule product opt.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) = 0.644062559792E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.89D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.61D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.75D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17074 -1.10937 -1.07006 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85088 -0.77493 -0.74985 -0.71957 Alpha occ. eigenvalues -- -0.63637 -0.61214 -0.60351 -0.58619 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52824 -0.52117 -0.51494 -0.49413 Alpha occ. eigenvalues -- -0.47357 -0.45720 -0.44430 -0.43761 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01500 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07909 0.09707 0.13076 0.13464 0.14823 Alpha virt. eigenvalues -- 0.16323 0.16931 0.18460 0.19320 0.20271 Alpha virt. eigenvalues -- 0.20748 0.20903 0.21112 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26997 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.810097 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.628793 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.624191 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900558 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.008105 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828570 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.349737 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.877017 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.353824 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.996838 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854863 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827404 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853423 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327573 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841807 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839667 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400763 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838672 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 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838100 Mulliken charges: 1 1 S 1.189903 2 O -0.628793 3 O -0.624191 4 C 0.099442 5 C -0.008105 6 H 0.171430 7 C -0.349737 8 C 0.122983 9 C -0.353824 10 C 0.003162 11 H 0.145137 12 H 0.172596 13 H 0.146577 14 C -0.327573 15 H 0.158193 16 H 0.160333 17 C -0.400763 18 H 0.161328 19 H 0.161900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189903 2 O -0.628793 3 O -0.624191 4 C 0.099442 5 C -0.008105 7 C -0.178307 8 C 0.268119 9 C -0.181228 10 C 0.149739 14 C -0.009046 17 C -0.077535 APT charges: 1 1 S 1.275698 2 O -0.762115 3 O -0.566474 4 C 0.219223 5 C -0.023535 6 H 0.185971 7 C -0.612501 8 C 0.339224 9 C -0.744590 10 C 0.309596 11 H 0.145178 12 H 0.217063 13 H 0.163267 14 C -0.397917 15 H 0.215827 16 H 0.166721 17 C -0.519283 18 H 0.218230 19 H 0.170388 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.275698 2 O -0.762115 3 O -0.566474 4 C 0.219223 5 C -0.023535 7 C -0.426530 8 C 0.484402 9 C -0.527527 10 C 0.472863 14 C -0.015369 17 C -0.130665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4742 Y= 0.3392 Z= 0.0827 Tot= 2.4987 N-N= 3.477725010758D+02 E-N=-6.237720483435D+02 KE=-3.449031788421D+01 Exact polarizability: 120.763 -11.417 119.320 -18.406 3.480 76.836 Approx polarizability: 95.266 -15.579 98.087 -20.898 3.370 65.968 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 --- -453.9961 -2.2225 -2.0767 -1.4057 0.1212 0.2037 Low frequencies --- 0.3089 57.4145 91.8990 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2486358 41.3903619 34.4030610 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 -- -453.9961 57.4144 91.8990 Red. masses -- 9.2003 3.7860 7.4143 Frc consts -- 1.1173 0.0074 0.0369 IR Inten -- 35.5865 0.1068 6.8420 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.04 0.11 -0.02 0.05 0.04 0.11 -0.01 0.00 2 8 0.02 -0.04 0.02 -0.01 -0.01 0.08 0.09 0.41 -0.20 3 8 0.27 -0.16 0.27 0.00 0.09 -0.04 -0.06 -0.16 0.13 4 6 -0.01 0.02 -0.02 -0.02 -0.01 -0.06 -0.10 -0.02 0.01 5 6 -0.01 0.03 -0.04 0.04 -0.03 0.04 -0.04 0.01 -0.01 6 1 -0.11 -0.04 -0.14 0.07 -0.05 0.09 -0.06 -0.15 0.15 7 6 -0.20 -0.01 -0.32 0.04 -0.04 0.03 -0.03 -0.11 0.11 8 6 -0.35 0.17 -0.37 -0.02 -0.01 -0.08 0.03 -0.05 0.01 9 6 -0.07 0.05 0.04 -0.02 -0.04 -0.09 0.10 -0.11 0.06 10 6 0.00 -0.08 -0.01 0.03 -0.06 -0.01 0.06 -0.15 0.10 11 1 -0.28 0.10 -0.24 -0.05 0.03 -0.14 0.07 -0.03 0.00 12 1 0.24 -0.03 0.12 -0.06 -0.05 -0.14 0.18 -0.14 0.07 13 1 0.19 0.05 0.16 0.06 -0.08 0.02 0.10 -0.20 0.13 14 6 0.00 -0.02 0.02 0.16 -0.07 0.27 -0.06 0.09 -0.06 15 1 -0.04 -0.02 -0.03 0.21 -0.08 0.35 -0.01 0.12 -0.08 16 1 0.08 -0.05 0.14 0.22 -0.09 0.40 -0.11 0.13 -0.07 17 6 0.01 0.01 0.02 -0.14 0.02 -0.25 -0.25 0.04 -0.13 18 1 -0.01 0.01 -0.01 -0.18 0.04 -0.32 -0.32 0.02 -0.13 19 1 0.05 0.00 0.08 -0.20 0.03 -0.35 -0.33 0.12 -0.24 4 5 6 A A A Frequencies -- 145.8425 175.9699 223.1877 Red. masses -- 6.3109 10.7378 5.6736 Frc consts -- 0.0791 0.1959 0.1665 IR Inten -- 4.2268 6.3423 16.4601 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 0.10 0.02 0.13 -0.07 -0.12 -0.04 0.11 0.05 2 8 0.09 -0.22 -0.04 0.34 0.12 0.55 -0.06 0.06 0.05 3 8 0.23 0.17 -0.06 -0.03 -0.16 -0.14 0.06 0.16 0.08 4 6 -0.04 -0.03 0.05 -0.06 0.03 0.00 -0.04 -0.09 -0.09 5 6 -0.06 -0.04 0.05 -0.04 0.02 0.03 0.10 -0.08 0.03 6 1 0.07 -0.01 0.19 -0.16 0.02 -0.15 -0.23 -0.07 -0.35 7 6 0.01 -0.01 0.14 -0.11 0.02 -0.10 -0.19 -0.08 -0.29 8 6 -0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 -0.11 0.16 9 6 -0.13 -0.02 0.05 -0.14 0.01 -0.06 0.12 -0.06 0.10 10 6 -0.07 -0.01 0.09 -0.20 0.02 -0.14 -0.10 -0.05 -0.13 11 1 -0.06 -0.05 0.13 0.10 -0.03 0.11 0.21 -0.13 0.20 12 1 -0.19 -0.01 0.01 -0.19 0.02 -0.09 0.21 -0.07 0.20 13 1 -0.08 0.00 0.08 -0.33 0.04 -0.25 -0.19 -0.02 -0.21 14 6 -0.19 -0.03 -0.18 -0.05 0.07 0.01 0.06 -0.01 -0.06 15 1 -0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 -0.01 0.01 16 1 -0.24 -0.02 -0.33 -0.09 0.10 -0.01 -0.06 0.06 -0.22 17 6 -0.15 -0.01 -0.17 -0.10 0.05 0.01 -0.05 -0.07 0.00 18 1 -0.16 0.01 -0.23 -0.16 0.04 -0.02 -0.18 -0.07 -0.11 19 1 -0.23 -0.01 -0.30 -0.08 0.08 0.05 0.06 -0.05 0.19 7 8 9 A A A Frequencies -- 261.8334 307.3485 329.3102 Red. masses -- 4.4659 12.7186 2.6942 Frc consts -- 0.1804 0.7079 0.1721 IR Inten -- 0.1852 57.5129 7.4688 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 0.14 0.18 0.30 -0.02 -0.03 -0.01 -0.04 2 8 -0.05 0.06 -0.06 0.05 -0.35 -0.06 0.00 0.03 0.02 3 8 0.03 -0.05 0.11 -0.49 -0.25 0.21 0.06 0.03 -0.01 4 6 0.10 0.00 0.07 0.00 0.00 -0.01 -0.07 -0.04 0.01 5 6 0.10 0.00 0.07 -0.03 -0.01 -0.03 -0.06 -0.03 0.01 6 1 0.15 0.04 0.09 0.06 -0.01 0.08 -0.05 0.00 0.01 7 6 0.07 0.03 0.03 0.01 0.00 -0.01 -0.04 0.00 0.02 8 6 0.07 0.01 0.01 0.05 -0.05 0.02 -0.04 -0.04 -0.01 9 6 -0.19 0.01 -0.17 0.01 -0.04 -0.03 0.00 -0.01 0.04 10 6 -0.19 0.01 -0.17 -0.06 -0.03 -0.09 0.02 -0.01 0.05 11 1 0.18 0.00 0.06 0.05 -0.03 -0.02 -0.06 -0.03 -0.01 12 1 -0.36 0.02 -0.34 -0.05 -0.04 -0.07 0.04 -0.01 0.08 13 1 -0.37 0.01 -0.33 -0.17 -0.05 -0.19 0.07 -0.02 0.10 14 6 0.04 0.10 -0.08 0.04 0.16 0.05 -0.01 0.24 0.05 15 1 0.05 0.15 -0.18 0.20 0.23 0.03 0.22 0.36 -0.03 16 1 -0.02 0.15 -0.10 -0.06 0.27 0.15 -0.18 0.42 0.17 17 6 0.06 0.00 -0.11 0.06 -0.04 -0.05 0.14 -0.17 -0.10 18 1 0.06 0.05 -0.23 0.15 -0.01 -0.03 0.37 -0.05 -0.18 19 1 0.03 -0.05 -0.17 0.04 -0.10 -0.10 0.15 -0.43 -0.15 10 11 12 A A A Frequencies -- 340.3159 402.0695 429.1654 Red. masses -- 11.7731 2.5729 3.0363 Frc consts -- 0.8034 0.2451 0.3295 IR Inten -- 82.0594 0.1821 7.9092 Atom AN X Y Z X Y Z X Y Z 1 16 0.19 -0.09 0.37 0.01 -0.01 0.02 0.00 0.00 0.01 2 8 0.04 0.01 -0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 3 8 -0.13 0.00 -0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 4 6 -0.15 0.03 -0.21 -0.04 0.12 0.08 0.11 -0.04 0.19 5 6 -0.16 -0.01 -0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 6 1 -0.12 0.09 -0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 7 6 -0.13 0.06 -0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 8 6 0.01 -0.08 0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 9 6 -0.02 0.07 -0.01 0.14 -0.06 0.03 0.03 0.03 0.03 10 6 0.03 0.09 0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 11 1 0.02 -0.11 0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 12 1 -0.04 0.10 0.07 0.36 -0.11 0.13 0.05 0.01 0.02 13 1 0.17 0.11 0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 14 6 -0.02 0.05 0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 15 1 0.19 0.04 0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 16 1 -0.12 0.13 0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 17 6 0.03 -0.03 0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 18 1 0.13 -0.04 0.19 0.35 0.13 -0.16 -0.27 0.09 -0.50 19 1 0.09 -0.06 0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 13 14 15 A A A Frequencies -- 454.9287 492.4863 550.1961 Red. masses -- 2.7994 3.6308 3.5562 Frc consts -- 0.3413 0.5189 0.6343 IR Inten -- 7.3001 3.6470 2.4923 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 2 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 3 8 -0.01 0.00 -0.04 0.02 0.02 -0.03 0.04 0.02 0.10 4 6 0.03 -0.13 0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 5 6 0.03 -0.05 -0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 6 1 0.10 0.09 0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 7 6 0.03 0.03 0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 8 6 -0.06 0.04 -0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 9 6 0.13 0.12 0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 10 6 -0.17 0.06 -0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 11 1 -0.16 -0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 12 1 0.40 0.08 0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 13 1 -0.41 0.01 -0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 14 6 0.10 0.01 -0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 15 1 0.10 0.09 -0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 16 1 0.17 0.02 0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 17 6 -0.08 -0.08 0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 18 1 -0.07 -0.15 0.19 -0.16 0.05 0.11 -0.26 -0.01 -0.26 19 1 -0.23 0.05 -0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 16 17 18 A A A Frequencies -- 599.2508 604.6329 721.6075 Red. masses -- 1.1493 1.4052 3.4761 Frc consts -- 0.2432 0.3027 1.0664 IR Inten -- 6.5236 4.0006 4.1312 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 -0.01 0.00 0.00 3 8 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.02 4 6 0.02 0.00 0.04 -0.02 0.02 -0.08 0.18 -0.03 0.26 5 6 -0.01 0.01 0.00 -0.02 0.04 -0.09 -0.16 0.05 -0.26 6 1 -0.12 0.00 -0.14 0.08 -0.06 0.08 -0.23 -0.03 -0.33 7 6 -0.04 0.00 -0.06 0.02 -0.06 0.00 -0.03 -0.05 -0.06 8 6 0.04 -0.02 0.03 0.01 0.03 0.06 0.05 -0.05 0.01 9 6 -0.03 0.00 -0.02 -0.05 -0.03 0.03 -0.03 0.04 -0.05 10 6 0.04 0.01 0.02 -0.04 -0.03 0.04 0.00 0.00 0.07 11 1 0.08 -0.03 0.06 0.10 -0.02 0.16 0.25 -0.17 0.26 12 1 -0.11 0.02 -0.07 -0.03 -0.05 -0.01 -0.06 0.04 -0.08 13 1 0.09 0.02 0.07 -0.01 0.02 0.06 0.04 0.00 0.10 14 6 -0.01 0.00 0.00 0.03 0.01 0.00 -0.01 -0.01 0.04 15 1 -0.18 0.06 -0.30 -0.22 0.11 -0.47 0.21 -0.08 0.41 16 1 0.16 -0.08 0.30 0.31 -0.12 0.54 -0.07 0.03 -0.03 17 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.03 -0.03 18 1 0.30 -0.08 0.45 -0.12 0.06 -0.24 -0.21 0.10 -0.39 19 1 -0.31 0.08 -0.51 0.22 -0.04 0.30 0.04 0.01 0.02 19 20 21 A A A Frequencies -- 783.7465 824.2854 840.9427 Red. masses -- 1.3373 5.2225 3.0400 Frc consts -- 0.4840 2.0906 1.2666 IR Inten -- 115.6892 0.1236 1.2036 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 8 0.05 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 3 8 -0.03 0.07 0.06 0.00 -0.01 -0.02 0.01 -0.01 0.00 4 6 -0.01 0.01 -0.02 -0.04 -0.04 0.15 0.02 -0.15 -0.03 5 6 -0.01 -0.01 -0.02 0.04 0.08 -0.15 -0.09 0.11 0.05 6 1 -0.31 -0.01 -0.36 -0.03 0.12 0.25 0.31 0.02 -0.04 7 6 0.00 -0.02 0.01 -0.06 0.21 0.02 0.12 -0.06 -0.09 8 6 -0.02 0.01 0.01 -0.09 0.10 0.14 0.04 0.18 0.03 9 6 0.06 -0.02 0.03 -0.11 -0.27 0.13 0.05 0.02 0.01 10 6 0.03 0.01 0.04 0.19 0.01 -0.24 0.06 0.02 -0.04 11 1 -0.40 0.14 -0.34 -0.16 0.19 -0.04 0.21 0.22 0.02 12 1 -0.41 0.04 -0.31 -0.25 -0.16 0.19 -0.14 -0.01 -0.29 13 1 -0.32 -0.04 -0.28 0.27 0.14 -0.14 -0.07 0.14 -0.16 14 6 0.00 0.00 -0.01 0.14 0.02 -0.06 -0.13 0.07 0.09 15 1 0.01 0.01 -0.02 0.08 -0.07 0.06 -0.40 -0.10 0.21 16 1 0.02 0.00 0.06 0.29 -0.12 -0.08 0.01 -0.10 -0.02 17 6 0.00 0.01 0.00 -0.09 -0.08 0.04 -0.04 -0.18 -0.01 18 1 0.01 0.02 -0.02 0.02 0.02 -0.13 -0.33 -0.33 0.12 19 1 0.04 -0.01 0.05 -0.11 -0.30 -0.06 -0.06 0.08 0.05 22 23 24 A A A Frequencies -- 863.4946 920.2706 945.9349 Red. masses -- 2.6196 1.4086 1.5571 Frc consts -- 1.1508 0.7029 0.8209 IR Inten -- 4.6637 4.4231 7.6827 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 2 8 -0.14 0.03 0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 3 8 0.11 -0.18 -0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 4 6 -0.02 0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 5 6 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 6 1 0.05 -0.01 0.17 0.47 -0.01 0.55 0.16 -0.01 0.05 7 6 -0.02 0.02 0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 8 6 0.01 -0.04 -0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 9 6 0.09 0.02 0.08 0.08 0.03 0.04 -0.02 0.02 0.01 10 6 0.05 -0.01 0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 11 1 0.04 -0.12 0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 12 1 -0.62 0.09 -0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 13 1 -0.34 -0.07 -0.31 0.27 0.01 0.27 -0.03 0.10 0.02 14 6 0.01 -0.02 -0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 15 1 0.07 0.02 -0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 16 1 -0.02 0.02 0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 17 6 0.00 0.03 0.01 0.01 0.02 0.01 -0.02 0.01 0.02 18 1 0.05 0.06 -0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 19 1 0.02 -0.04 0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 25 26 27 A A A Frequencies -- 950.0926 981.8226 988.1005 Red. masses -- 1.5577 1.6253 1.5648 Frc consts -- 0.8284 0.9231 0.9001 IR Inten -- 3.4840 13.3500 44.2303 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 0.00 2 8 0.02 0.00 -0.01 0.07 -0.01 -0.02 -0.03 0.01 0.01 3 8 -0.01 0.02 0.01 -0.05 0.07 0.01 0.02 -0.03 0.00 4 6 -0.04 0.00 0.02 0.00 0.01 0.01 0.00 0.00 0.01 5 6 0.00 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.02 6 1 0.19 -0.03 0.00 0.20 -0.04 0.41 0.20 -0.01 0.28 7 6 0.09 -0.07 -0.07 -0.09 0.01 -0.04 -0.05 0.00 -0.04 8 6 -0.01 0.02 -0.02 -0.08 -0.02 -0.05 0.09 0.00 0.06 9 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.09 0.01 -0.07 10 6 0.05 0.02 0.01 0.09 -0.01 0.07 0.08 0.01 0.08 11 1 0.14 -0.03 0.12 0.35 -0.21 0.41 -0.37 0.20 -0.41 12 1 0.05 0.03 0.03 -0.09 0.03 0.00 0.36 -0.04 0.25 13 1 -0.16 0.15 -0.19 -0.39 -0.10 -0.36 -0.35 -0.03 -0.31 14 6 -0.02 -0.04 0.00 0.03 0.03 0.00 -0.02 -0.03 0.00 15 1 0.12 0.06 -0.07 -0.08 -0.03 0.01 0.12 0.04 -0.01 16 1 -0.14 0.10 0.06 0.08 -0.06 -0.15 -0.09 0.07 0.14 17 6 -0.12 0.04 0.08 0.04 -0.01 -0.01 0.02 -0.01 0.00 18 1 0.42 0.31 -0.19 -0.12 -0.06 0.01 -0.10 -0.03 -0.04 19 1 -0.07 -0.65 -0.07 -0.03 0.20 -0.06 -0.03 0.09 -0.05 28 29 30 A A A Frequencies -- 1026.0067 1039.1603 1137.3049 Red. masses -- 1.3821 1.3604 1.5412 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1693 115.9052 13.2735 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 0.03 -0.01 0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 5 6 -0.01 0.01 -0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 6 1 0.06 0.00 0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.07 0.00 8 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 10 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.04 0.10 11 1 -0.03 0.00 -0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 12 1 0.01 0.00 0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 13 1 -0.03 -0.01 -0.03 0.01 0.00 0.01 -0.10 0.14 0.06 14 6 0.02 -0.01 0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 15 1 -0.09 0.04 -0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 16 1 -0.10 0.04 -0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 17 6 -0.08 0.02 -0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 18 1 0.33 -0.11 0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 19 1 0.34 -0.08 0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 31 32 33 A A A Frequencies -- 1146.7044 1160.5287 1182.5614 Red. masses -- 1.4848 11.1778 1.0784 Frc consts -- 1.1503 8.8699 0.8885 IR Inten -- 40.9468 200.9314 2.6774 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 2 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 3 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 4 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 5 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 6 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 7 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 8 6 0.01 -0.07 -0.05 -0.08 0.00 -0.05 0.02 -0.01 -0.02 9 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 10 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 11 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 12 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 13 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 14 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 15 1 0.20 0.07 -0.09 0.11 0.04 -0.04 -0.01 -0.01 0.01 16 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 17 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 18 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 19 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 34 35 36 A A A Frequencies -- 1244.4883 1305.5502 1328.9092 Red. masses -- 1.3882 1.3338 1.2450 Frc consts -- 1.2667 1.3395 1.2955 IR Inten -- 0.2999 15.3339 17.5393 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.08 0.04 0.05 -0.02 0.04 0.02 0.07 -0.01 -0.04 5 6 0.03 0.12 0.02 -0.01 0.06 0.01 0.04 0.07 -0.01 6 1 0.47 0.33 -0.39 -0.11 -0.12 0.10 -0.12 -0.05 0.10 7 6 0.02 -0.02 -0.01 0.07 0.01 -0.05 -0.02 0.04 0.00 8 6 0.01 -0.03 -0.02 -0.05 -0.08 0.03 0.01 -0.02 -0.03 9 6 0.00 -0.02 -0.01 -0.02 0.04 0.04 0.00 -0.04 0.01 10 6 0.01 -0.02 0.00 -0.01 0.05 0.00 -0.02 0.01 0.03 11 1 -0.43 -0.35 0.32 0.11 0.07 -0.12 -0.10 -0.11 0.07 12 1 -0.02 -0.01 0.02 0.21 -0.21 -0.32 -0.03 -0.01 0.03 13 1 0.01 -0.05 0.00 0.02 -0.43 0.02 -0.03 0.01 0.03 14 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.02 15 1 0.14 0.05 -0.05 0.32 0.18 -0.13 -0.36 -0.22 0.14 16 1 -0.07 0.06 0.05 0.18 -0.19 -0.13 -0.33 0.35 0.25 17 6 0.02 -0.03 -0.02 0.01 0.00 -0.01 0.00 0.03 0.00 18 1 -0.11 -0.09 0.05 -0.33 -0.20 0.17 -0.32 -0.18 0.17 19 1 0.00 0.10 0.02 0.00 -0.34 -0.06 0.02 -0.50 -0.10 37 38 39 A A A Frequencies -- 1344.2569 1371.2527 1435.2383 Red. masses -- 1.3858 2.4108 4.2109 Frc consts -- 1.4754 2.6709 5.1106 IR Inten -- 5.1530 31.9859 6.5238 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 0.06 0.01 -0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 5 6 -0.04 -0.06 0.01 0.02 0.22 0.04 0.03 0.13 0.01 6 1 0.09 0.10 -0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 7 6 -0.06 0.00 0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 8 6 0.04 0.07 -0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 9 6 0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 10 6 0.00 -0.04 0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 11 1 -0.12 -0.06 0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 12 1 -0.15 0.15 0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 13 1 -0.02 0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 14 6 -0.05 0.02 0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 15 1 0.31 0.21 -0.12 0.37 0.24 -0.13 0.00 0.00 0.00 16 1 0.27 -0.31 -0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 17 6 0.02 0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 18 1 -0.32 -0.15 0.17 0.39 0.19 -0.19 -0.01 0.00 0.01 19 1 0.03 -0.45 -0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 40 41 42 A A A Frequencies -- 1499.9108 1604.8439 1763.8597 Red. masses -- 10.2189 8.7238 9.9428 Frc consts -- 13.5452 13.2380 18.2259 IR Inten -- 258.7789 48.8658 7.7208 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 -0.02 -0.01 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 -0.08 0.08 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 -0.04 -0.03 -0.03 0.03 0.02 0.27 0.57 -0.07 5 6 -0.03 -0.01 0.00 -0.01 0.04 0.01 0.27 -0.10 -0.16 6 1 -0.02 0.20 -0.17 -0.12 0.08 0.08 0.09 0.08 -0.06 7 6 0.11 0.29 -0.03 0.18 0.34 -0.19 -0.05 -0.02 0.04 8 6 0.28 -0.02 -0.22 -0.26 -0.06 0.29 0.00 -0.02 0.00 9 6 -0.29 0.28 0.39 0.23 0.04 -0.31 -0.02 0.01 0.02 10 6 0.04 -0.52 -0.01 -0.11 -0.39 0.17 -0.01 -0.02 0.00 11 1 0.12 -0.01 -0.23 0.04 0.18 0.02 0.06 0.00 -0.04 12 1 -0.10 -0.01 -0.01 -0.09 0.28 0.18 0.00 -0.01 0.01 13 1 -0.06 -0.09 -0.05 -0.12 0.30 0.09 0.00 0.01 0.03 14 6 -0.03 0.00 0.02 0.06 0.00 -0.03 -0.21 0.03 0.11 15 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 -0.08 0.09 0.05 16 1 0.02 -0.04 -0.02 0.02 0.05 0.02 -0.07 -0.10 0.02 17 6 -0.02 0.01 0.02 -0.04 -0.06 0.01 -0.23 -0.43 0.06 18 1 0.02 0.03 -0.03 0.03 -0.02 -0.02 0.08 -0.23 -0.09 19 1 -0.01 -0.05 0.02 -0.05 0.03 0.03 -0.22 -0.01 0.13 43 44 45 A A A Frequencies -- 1768.1993 2723.4175 2729.5741 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0306 37.1331 41.5813 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.05 0.00 0.03 -0.01 0.02 0.01 0.06 -0.14 -0.05 7 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 -0.01 0.00 12 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 13 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.05 14 6 -0.44 0.05 0.23 0.02 0.08 0.01 0.00 0.01 0.00 15 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 0.03 -0.06 -0.03 16 1 -0.16 -0.22 0.04 -0.48 -0.51 0.13 -0.05 -0.05 0.01 17 6 0.12 0.21 -0.04 -0.01 0.00 0.00 0.06 -0.04 -0.05 18 1 -0.08 0.10 0.07 0.02 -0.06 -0.02 -0.19 0.60 0.23 19 1 0.11 0.01 -0.07 0.06 0.01 -0.04 -0.61 -0.12 0.35 46 47 48 A A A Frequencies -- 2736.1476 2739.2853 2750.0983 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5282 34.8549 135.1386 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 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 0.13 0.05 -0.18 0.40 0.15 -0.33 0.73 0.28 7 6 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.03 -0.06 -0.02 8 6 0.02 -0.06 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.01 -0.04 0.00 0.05 0.02 -0.01 -0.03 11 1 -0.18 0.79 0.51 0.03 -0.14 -0.09 0.01 -0.05 -0.03 12 1 -0.06 -0.14 0.06 -0.04 -0.08 0.03 0.07 0.18 -0.07 13 1 0.06 0.00 -0.06 0.57 0.01 -0.64 -0.31 -0.01 0.35 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.07 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.09 0.10 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 18 1 -0.01 0.03 0.01 -0.02 0.08 0.03 0.00 0.02 0.01 19 1 -0.03 -0.01 0.02 -0.08 -0.02 0.05 -0.10 -0.02 0.06 49 50 51 A A A Frequencies -- 2769.2501 2780.2989 2790.1364 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5184 217.4989 151.8406 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 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 -0.05 -0.02 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 10 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.12 0.08 -0.01 0.04 0.02 -0.01 0.03 0.02 12 1 0.34 0.82 -0.33 0.04 0.09 -0.04 0.02 0.06 -0.02 13 1 0.13 0.00 -0.15 0.01 0.00 -0.01 0.03 0.00 -0.03 14 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 0.02 0.00 -0.01 15 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 -0.10 0.25 0.11 16 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 -0.17 -0.20 0.04 17 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.03 0.05 -0.01 18 1 -0.01 0.02 0.01 -0.10 0.26 0.11 0.22 -0.58 -0.25 19 1 0.03 0.00 -0.02 0.23 0.03 -0.14 -0.53 -0.06 0.32 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 1157.543791915.166662100.88976 X 0.99861 0.02360 -0.04717 Y -0.02258 0.99950 0.02197 Z 0.04766 -0.02087 0.99865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07483 0.04523 0.04123 Rotational constants (GHZ): 1.55911 0.94234 0.85904 1 imaginary frequencies ignored. Zero-point vibrational energy 344902.1 (Joules/Mol) 82.43359 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.61 132.22 209.83 253.18 321.12 (Kelvin) 376.72 442.21 473.80 489.64 578.49 617.47 654.54 708.58 791.61 862.19 869.93 1038.23 1127.63 1185.96 1209.93 1242.37 1324.06 1360.99 1366.97 1412.62 1421.65 1476.19 1495.12 1636.33 1649.85 1669.74 1701.44 1790.54 1878.39 1912.00 1934.08 1972.92 2064.99 2158.03 2309.01 2537.80 2544.04 3918.39 3927.24 3936.70 3941.22 3956.77 3984.33 4000.23 4014.38 Zero-point correction= 0.131366 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095633 Sum of electronic and zero-point Energies= 0.137807 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102074 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.737 98.712 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.922 Vibrational 87.071 32.775 27.524 Vibration 1 0.596 1.975 4.544 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.371 Vibration 5 0.649 1.806 1.933 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.263 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.791 1.407 0.861 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.102804D-43 -43.987990 -101.286090 Total V=0 0.273009D+17 16.436177 37.845695 Vib (Bot) 0.155445D-57 -57.808424 -133.108815 Vib (Bot) 1 0.359776D+01 0.556033 1.280312 Vib (Bot) 2 0.223655D+01 0.349578 0.804934 Vib (Bot) 3 0.139198D+01 0.143632 0.330724 Vib (Bot) 4 0.114296D+01 0.058032 0.133624 Vib (Bot) 5 0.885075D+00 -0.053020 -0.122083 Vib (Bot) 6 0.741143D+00 -0.130098 -0.299561 Vib (Bot) 7 0.616183D+00 -0.210290 -0.484211 Vib (Bot) 8 0.567627D+00 -0.245937 -0.566290 Vib (Bot) 9 0.545517D+00 -0.263192 -0.606022 Vib (Bot) 10 0.442625D+00 -0.353964 -0.815032 Vib (Bot) 11 0.406259D+00 -0.391197 -0.900765 Vib (Bot) 12 0.375442D+00 -0.425457 -0.979650 Vib (Bot) 13 0.335940D+00 -0.473738 -1.090822 Vib (Bot) 14 0.285176D+00 -0.544886 -1.254647 Vib (Bot) 15 0.249369D+00 -0.603157 -1.388820 Vib (Bot) 16 0.245782D+00 -0.609450 -1.403311 Vib (V=0) 0.412803D+03 2.615742 6.022969 Vib (V=0) 1 0.413234D+01 0.616196 1.418844 Vib (V=0) 2 0.279176D+01 0.445878 1.026671 Vib (V=0) 3 0.197905D+01 0.296457 0.682618 Vib (V=0) 4 0.174754D+01 0.242428 0.558211 Vib (V=0) 5 0.151654D+01 0.180854 0.416433 Vib (V=0) 6 0.139403D+01 0.144273 0.332200 Vib (V=0) 7 0.129352D+01 0.111775 0.257371 Vib (V=0) 8 0.125644D+01 0.099142 0.228282 Vib (V=0) 9 0.123999D+01 0.093419 0.215105 Vib (V=0) 10 0.116777D+01 0.067357 0.155096 Vib (V=0) 11 0.114424D+01 0.058517 0.134741 Vib (V=0) 12 0.112527D+01 0.051255 0.118019 Vib (V=0) 13 0.110238D+01 0.042329 0.097467 Vib (V=0) 14 0.107561D+01 0.031654 0.072887 Vib (V=0) 15 0.105874D+01 0.024787 0.057075 Vib (V=0) 16 0.105714D+01 0.024134 0.055570 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772538D+06 5.887920 13.557437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016097 0.000048735 -0.000024085 2 8 -0.000020303 -0.000000495 0.000006324 3 8 0.000042851 -0.000058787 0.000011316 4 6 0.000019641 0.000003407 0.000000282 5 6 0.000009168 -0.000003689 0.000004177 6 1 0.000003573 0.000006056 0.000011190 7 6 -0.000009667 0.000028359 -0.000029138 8 6 -0.000008682 0.000025014 -0.000062915 9 6 -0.000031565 0.000025749 0.000041472 10 6 0.000009658 -0.000069157 0.000029873 11 1 0.000004208 -0.000001156 0.000002991 12 1 0.000002688 -0.000000903 0.000001727 13 1 0.000000757 0.000001196 0.000002943 14 6 -0.000005131 -0.000000069 0.000002406 15 1 0.000000252 -0.000000297 0.000000391 16 1 -0.000000084 0.000000288 -0.000000144 17 6 -0.000001488 -0.000004491 0.000001246 18 1 0.000000153 0.000000298 0.000000448 19 1 0.000000067 -0.000000058 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069157 RMS 0.000021124 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089536 RMS 0.000016335 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 --- -0.06426 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04200 0.04422 0.04656 Eigenvalues --- 0.06080 0.07783 0.07992 0.08516 0.08589 Eigenvalues --- 0.09255 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10868 0.14122 0.14727 0.14871 0.16122 Eigenvalues --- 0.18476 0.22932 0.25904 0.26380 0.26833 Eigenvalues --- 0.26938 0.27186 0.27655 0.27936 0.28115 Eigenvalues --- 0.28725 0.36840 0.37732 0.39067 0.45015 Eigenvalues --- 0.49937 0.53985 0.61829 0.75673 0.76881 Eigenvalues --- 0.83910 Eigenvalue 1 is -6.43D-02 should be greater than 0.000000 Eigenvector: R3 R2 D27 D10 D28 1 0.77741 -0.21990 0.18897 -0.18251 0.16065 R13 R10 D33 R11 D18 1 0.15881 -0.15198 -0.14971 -0.14627 0.14247 Angle between quadratic step and forces= 66.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012533 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70172 0.00002 0.00000 0.00005 0.00005 2.70177 R2 2.78076 0.00005 0.00000 0.00021 0.00021 2.78097 R3 3.67272 0.00000 0.00000 -0.00052 -0.00052 3.67220 R4 2.81185 0.00000 0.00000 -0.00002 -0.00002 2.81184 R5 2.79271 0.00002 0.00000 0.00001 0.00001 2.79272 R6 2.53487 0.00000 0.00000 0.00000 0.00000 2.53486 R7 2.81295 0.00000 0.00000 -0.00001 -0.00001 2.81294 R8 2.53199 -0.00001 0.00000 -0.00001 -0.00001 2.53198 R9 2.06304 0.00001 0.00000 0.00001 0.00001 2.06305 R10 2.62304 0.00004 0.00000 0.00012 0.00012 2.62316 R11 2.62396 0.00005 0.00000 0.00014 0.00014 2.62409 R12 2.06271 0.00000 0.00000 0.00000 0.00000 2.06272 R13 2.66840 -0.00003 0.00000 -0.00014 -0.00014 2.66826 R14 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R15 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 A1 2.24482 -0.00001 0.00000 -0.00010 -0.00010 2.24472 A2 2.08072 0.00009 0.00000 0.00003 0.00003 2.08075 A3 2.01070 0.00000 0.00000 0.00000 0.00000 2.01070 A4 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15255 A5 2.11992 0.00000 0.00000 0.00001 0.00001 2.11993 A6 2.01235 0.00000 0.00000 -0.00001 -0.00001 2.01234 A7 2.16491 0.00000 0.00000 0.00001 0.00001 2.16493 A8 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A9 2.03308 0.00000 0.00000 0.00000 0.00000 2.03309 A10 2.09834 -0.00001 0.00000 0.00001 0.00001 2.09835 A11 2.09267 0.00000 0.00000 -0.00003 -0.00003 2.09264 A12 1.58666 0.00001 0.00000 0.00011 0.00011 1.58677 A13 1.70025 0.00003 0.00000 0.00002 0.00002 1.70027 A14 1.66696 -0.00003 0.00000 0.00001 0.00001 1.66697 A15 2.08768 -0.00001 0.00000 0.00000 0.00000 2.08768 A16 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A17 2.11558 0.00000 0.00000 -0.00003 -0.00003 2.11554 A18 2.06049 0.00001 0.00000 0.00001 0.00001 2.06049 A19 2.11450 -0.00001 0.00000 -0.00004 -0.00004 2.11446 A20 2.09726 0.00000 0.00000 0.00004 0.00004 2.09730 A21 2.09101 -0.00001 0.00000 -0.00002 -0.00002 2.09099 A22 2.10141 0.00000 0.00000 -0.00003 -0.00003 2.10138 A23 2.08281 0.00000 0.00000 0.00005 0.00005 2.08286 A24 2.15453 0.00000 0.00000 0.00000 0.00000 2.15454 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15577 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A28 2.15853 0.00000 0.00000 0.00000 0.00000 2.15854 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97067 D1 -1.85564 0.00000 0.00000 -0.00022 -0.00022 -1.85585 D2 -1.19716 0.00001 0.00000 0.00033 0.00033 -1.19683 D3 0.89778 0.00000 0.00000 0.00035 0.00035 0.89813 D4 3.03615 0.00000 0.00000 0.00032 0.00032 3.03647 D5 0.07302 0.00001 0.00000 0.00004 0.00004 0.07306 D6 -3.05071 0.00001 0.00000 0.00004 0.00004 -3.05068 D7 -3.07359 0.00000 0.00000 0.00004 0.00004 -3.07355 D8 0.08586 0.00001 0.00000 0.00003 0.00003 0.08590 D9 -3.09137 -0.00001 0.00000 -0.00007 -0.00007 -3.09145 D10 0.41294 0.00000 0.00000 0.00000 0.00000 0.41295 D11 0.05513 0.00000 0.00000 -0.00007 -0.00007 0.05506 D12 -2.72374 0.00001 0.00000 0.00001 0.00001 -2.72373 D13 -3.12884 0.00000 0.00000 0.00001 0.00001 -3.12883 D14 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00053 D15 0.00743 0.00000 0.00000 0.00001 0.00001 0.00744 D16 3.13574 0.00000 0.00000 0.00000 0.00000 3.13575 D17 1.19417 0.00003 0.00000 0.00005 0.00005 1.19422 D18 -0.53482 -0.00001 0.00000 -0.00003 -0.00003 -0.53485 D19 2.88137 0.00001 0.00000 0.00012 0.00012 2.88149 D20 -1.96462 0.00003 0.00000 0.00006 0.00006 -1.96456 D21 2.58957 -0.00001 0.00000 -0.00002 -0.00002 2.58955 D22 -0.27743 0.00001 0.00000 0.00013 0.00013 -0.27730 D23 -3.13329 0.00000 0.00000 -0.00001 -0.00001 -3.13329 D24 0.01141 0.00000 0.00000 0.00000 0.00000 0.01141 D25 0.02707 0.00000 0.00000 -0.00001 -0.00001 0.02706 D26 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11142 D27 -0.46938 -0.00001 0.00000 -0.00006 -0.00006 -0.46944 D28 2.80826 -0.00001 0.00000 -0.00005 -0.00005 2.80822 D29 3.04729 0.00000 0.00000 0.00001 0.00001 3.04730 D30 0.04174 0.00000 0.00000 0.00003 0.00003 0.04177 D31 -1.15125 -0.00002 0.00000 -0.00017 -0.00017 -1.15141 D32 1.83218 -0.00001 0.00000 -0.00010 -0.00010 1.83208 D33 0.51208 0.00001 0.00000 -0.00003 -0.00003 0.51206 D34 -2.78767 0.00001 0.00000 0.00004 0.00004 -2.78763 D35 -2.91535 -0.00001 0.00000 -0.00018 -0.00018 -2.91553 D36 0.06808 0.00000 0.00000 -0.00011 -0.00011 0.06796 D37 -0.00411 0.00000 0.00000 0.00007 0.00007 -0.00404 D38 3.00289 0.00000 0.00000 0.00005 0.00005 3.00294 D39 -2.98916 -0.00001 0.00000 0.00002 0.00002 -2.98915 D40 0.01784 0.00000 0.00000 -0.00001 -0.00001 0.01783 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-4.895772D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4297 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4715 -DE/DX = 0.0001 ! ! R3 R(3,8) 1.9435 -DE/DX = 0.0 ! ! R4 R(4,5) 1.488 -DE/DX = 0.0 ! ! R5 R(4,7) 1.4778 -DE/DX = 0.0 ! ! R6 R(4,17) 1.3414 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4885 -DE/DX = 0.0 ! ! R8 R(5,14) 1.3399 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3881 -DE/DX = 0.0 ! ! R11 R(8,9) 1.3885 -DE/DX = 0.0 ! ! R12 R(8,11) 1.0915 -DE/DX = 0.0 ! ! R13 R(9,10) 1.4121 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0854 -DE/DX = 0.0 ! ! R15 R(10,13) 1.092 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.6187 -DE/DX = 0.0 ! ! A2 A(1,3,8) 119.2164 -DE/DX = 0.0001 ! ! A3 A(5,4,7) 115.2047 -DE/DX = 0.0 ! ! A4 A(5,4,17) 123.3323 -DE/DX = 0.0 ! ! A5 A(7,4,17) 121.4624 -DE/DX = 0.0 ! ! A6 A(4,5,8) 115.2994 -DE/DX = 0.0 ! ! A7 A(4,5,14) 124.0405 -DE/DX = 0.0 ! ! A8 A(8,5,14) 120.6522 -DE/DX = 0.0 ! ! A9 A(4,7,6) 116.4872 -DE/DX = 0.0 ! ! A10 A(4,7,10) 120.2262 -DE/DX = 0.0 ! ! A11 A(6,7,10) 119.9014 -DE/DX = 0.0 ! ! A12 A(3,8,5) 90.9089 -DE/DX = 0.0 ! ! A13 A(3,8,9) 97.4174 -DE/DX = 0.0 ! ! A14 A(3,8,11) 95.51 -DE/DX = 0.0 ! ! A15 A(5,8,9) 119.6152 -DE/DX = 0.0 ! ! A16 A(5,8,11) 117.2101 -DE/DX = 0.0 ! ! A17 A(9,8,11) 121.2135 -DE/DX = 0.0 ! ! A18 A(8,9,10) 118.0571 -DE/DX = 0.0 ! ! A19 A(8,9,12) 121.1518 -DE/DX = 0.0 ! ! A20 A(10,9,12) 120.1644 -DE/DX = 0.0 ! ! A21 A(7,10,9) 119.806 -DE/DX = 0.0 ! ! A22 A(7,10,13) 120.4021 -DE/DX = 0.0 ! ! A23 A(9,10,13) 119.3363 -DE/DX = 0.0 ! ! A24 A(5,14,15) 123.4457 -DE/DX = 0.0 ! ! A25 A(5,14,16) 123.5169 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0372 -DE/DX = 0.0 ! ! A27 A(4,17,18) 123.41 -DE/DX = 0.0 ! ! A28 A(4,17,19) 123.6748 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9114 -DE/DX = 0.0 ! ! D1 D(2,1,3,8) -106.3202 -DE/DX = 0.0 ! ! D2 D(1,3,8,5) -68.5923 -DE/DX = 0.0 ! ! D3 D(1,3,8,9) 51.4389 -DE/DX = 0.0 ! ! D4 D(1,3,8,11) 173.9583 -DE/DX = 0.0 ! ! D5 D(7,4,5,8) 4.1838 -DE/DX = 0.0 ! ! D6 D(7,4,5,14) -174.793 -DE/DX = 0.0 ! ! D7 D(17,4,5,8) -176.1036 -DE/DX = 0.0 ! ! D8 D(17,4,5,14) 4.9196 -DE/DX = 0.0 ! ! D9 D(5,4,7,6) -177.1226 -DE/DX = 0.0 ! ! D10 D(5,4,7,10) 23.6599 -DE/DX = 0.0 ! ! D11 D(17,4,7,6) 3.1589 -DE/DX = 0.0 ! ! D12 D(17,4,7,10) -156.0586 -DE/DX = 0.0 ! ! D13 D(5,4,17,18) -179.2694 -DE/DX = 0.0 ! ! D14 D(5,4,17,19) -0.0305 -DE/DX = 0.0 ! ! D15 D(7,4,17,18) 0.4258 -DE/DX = 0.0 ! ! D16 D(7,4,17,19) 179.6647 -DE/DX = 0.0 ! ! D17 D(4,5,8,3) 68.4209 -DE/DX = 0.0 ! ! D18 D(4,5,8,9) -30.6428 -DE/DX = 0.0 ! ! D19 D(4,5,8,11) 165.0901 -DE/DX = 0.0 ! ! D20 D(14,5,8,3) -112.5647 -DE/DX = 0.0 ! ! D21 D(14,5,8,9) 148.3716 -DE/DX = 0.0 ! ! D22 D(14,5,8,11) -15.8954 -DE/DX = 0.0 ! ! D23 D(4,5,14,15) -179.5241 -DE/DX = 0.0 ! ! D24 D(4,5,14,16) 0.6538 -DE/DX = 0.0 ! ! D25 D(8,5,14,15) 1.5513 -DE/DX = 0.0 ! ! D26 D(8,5,14,16) -178.2709 -DE/DX = 0.0 ! ! D27 D(4,7,10,9) -26.8935 -DE/DX = 0.0 ! ! D28 D(4,7,10,13) 160.9015 -DE/DX = 0.0 ! ! D29 D(6,7,10,9) 174.5968 -DE/DX = 0.0 ! ! D30 D(6,7,10,13) 2.3917 -DE/DX = 0.0 ! ! D31 D(3,8,9,10) -65.9616 -DE/DX = 0.0 ! ! D32 D(3,8,9,12) 104.9762 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 29.3402 -DE/DX = 0.0 ! ! D34 D(5,8,9,12) -159.7219 -DE/DX = 0.0 ! ! D35 D(11,8,9,10) -167.0372 -DE/DX = 0.0 ! ! D36 D(11,8,9,12) 3.9006 -DE/DX = 0.0 ! ! D37 D(8,9,10,7) -0.2356 -DE/DX = 0.0 ! ! D38 D(8,9,10,13) 172.0527 -DE/DX = 0.0 ! ! D39 D(12,9,10,7) -171.2663 -DE/DX = 0.0 ! ! 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I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:28:14 2017.