Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3320. 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 06-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-ts1. chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.74883 -1.09529 -0.46319 C 1.6024 -1.54836 0.10079 C 0.59892 -0.6316 0.63279 C 0.86541 0.79371 0.52377 C 2.09828 1.21905 -0.12157 C 3.00587 0.32253 -0.58121 H -1.23608 -0.56287 1.78051 H 3.50579 -1.78147 -0.84337 H 1.39937 -2.61423 0.19397 C -0.61088 -1.10577 1.0816 C -0.09893 1.71718 0.86622 H 2.26918 2.29245 -0.21008 H 3.93731 0.63652 -1.0463 H -0.01178 2.76257 0.59076 O -1.44256 1.19274 -0.51928 S -1.98695 -0.15963 -0.61468 O -3.25658 -0.63875 -0.17038 H -0.88935 1.52091 1.58266 H -0.84952 -2.16049 1.06871 Add virtual bond connecting atoms O15 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3556 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4458 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4541 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3747 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4551 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3784 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.356 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0836 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0815 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0846 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0847 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4609 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8026 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4639 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7334 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5431 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3574 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0889 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5373 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4891 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5907 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3625 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6533 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4712 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6118 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.161 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.223 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1129 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0588 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8282 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.0614 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.7819 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6549 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.7642 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.02 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.5503 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 97.5147 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.6231 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 85.444 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 122.5683 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.4342 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.2364 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9786 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8463 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0613 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2241 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6499 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8556 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2704 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.6537 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6628 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4884 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5025 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8646 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.6878 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.0626 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2394 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.0148 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 0.9006 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -29.2641 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.6217 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8874 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8411 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.7261 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 7.0024 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.1509 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -62.7818 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 26.3947 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.4996 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 108.8687 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -161.9548 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3618 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.7691 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3962 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4729 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 58.1425 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) -178.4055 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,16) -65.142 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) 101.8144 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748829 -1.095291 -0.463185 2 6 0 1.602397 -1.548357 0.100789 3 6 0 0.598919 -0.631598 0.632791 4 6 0 0.865410 0.793711 0.523765 5 6 0 2.098279 1.219048 -0.121572 6 6 0 3.005873 0.322525 -0.581207 7 1 0 -1.236083 -0.562872 1.780508 8 1 0 3.505791 -1.781466 -0.843370 9 1 0 1.399365 -2.614233 0.193969 10 6 0 -0.610878 -1.105766 1.081603 11 6 0 -0.098931 1.717180 0.866224 12 1 0 2.269182 2.292454 -0.210077 13 1 0 3.937309 0.636521 -1.046304 14 1 0 -0.011780 2.762572 0.590757 15 8 0 -1.442556 1.192738 -0.519284 16 16 0 -1.986949 -0.159625 -0.614677 17 8 0 -3.256584 -0.638752 -0.170376 18 1 0 -0.889346 1.520907 1.582664 19 1 0 -0.849520 -2.160494 1.068705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355596 0.000000 3 C 2.457293 1.459603 0.000000 4 C 2.844234 2.491454 1.454101 0.000000 5 C 2.428184 2.820261 2.498406 1.455107 0.000000 6 C 1.445753 2.436198 2.859645 2.454498 1.356003 7 H 4.604036 3.442326 2.165458 2.799284 4.232153 8 H 1.090123 2.137448 3.457044 3.933473 3.391927 9 H 2.135437 1.089035 2.182686 3.465250 3.909231 10 C 3.697852 2.460989 1.374728 2.469539 3.767217 11 C 4.217471 3.760870 2.461350 1.378415 2.460002 12 H 3.430881 3.910635 3.471352 2.180672 1.090523 13 H 2.179836 3.397253 3.946180 3.453460 2.139275 14 H 4.859513 4.629227 3.448929 2.156470 2.709655 15 O 4.775556 4.143649 2.970370 2.563958 3.563198 16 S 4.829701 3.914572 2.909579 3.215719 4.339698 17 O 6.029855 4.950819 3.938278 4.418667 5.668188 18 H 4.926084 4.221980 2.783966 2.174684 3.452744 19 H 4.053327 2.706191 2.150702 3.459085 4.639783 6 7 8 9 10 6 C 0.000000 7 H 4.935161 0.000000 8 H 2.178400 5.554735 0.000000 9 H 3.436032 3.697401 2.491306 0.000000 10 C 4.229165 1.083551 4.594459 2.665416 0.000000 11 C 3.698639 2.706966 5.306341 4.632273 2.877065 12 H 2.135666 4.939858 4.304310 4.999541 4.638004 13 H 1.087420 6.016095 2.464559 4.306604 5.315031 14 H 4.053833 3.738048 5.922694 5.573043 3.945109 15 O 4.533169 2.900662 5.782479 4.803985 2.921925 16 S 5.016160 2.542306 5.731742 4.259828 2.380361 17 O 6.349110 2.809650 6.891185 5.070812 2.964003 18 H 4.614238 2.121675 6.009038 4.926059 2.688497 19 H 4.873566 1.791226 4.771627 2.455306 1.081465 11 12 13 14 15 11 C 0.000000 12 H 2.664080 0.000000 13 H 4.595304 2.494802 0.000000 14 H 1.084584 2.462749 4.774449 0.000000 15 O 2.000000 3.883553 5.434158 2.396600 0.000000 16 S 3.046322 4.928594 5.993078 3.727412 1.460941 17 O 4.073785 6.255209 7.358374 4.762046 2.601305 18 H 1.084696 3.712884 5.566885 1.815416 2.198163 19 H 3.954837 5.584830 5.933826 5.016654 3.757335 16 17 18 19 16 S 0.000000 17 O 1.427914 0.000000 18 H 2.976109 3.652546 0.000000 19 H 2.851490 3.105636 3.717318 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748829 -1.095291 -0.463185 2 6 0 1.602397 -1.548357 0.100789 3 6 0 0.598919 -0.631598 0.632791 4 6 0 0.865410 0.793711 0.523765 5 6 0 2.098279 1.219048 -0.121572 6 6 0 3.005873 0.322525 -0.581207 7 1 0 -1.236083 -0.562872 1.780508 8 1 0 3.505791 -1.781466 -0.843370 9 1 0 1.399365 -2.614233 0.193969 10 6 0 -0.610878 -1.105766 1.081603 11 6 0 -0.098931 1.717180 0.866224 12 1 0 2.269182 2.292454 -0.210077 13 1 0 3.937309 0.636521 -1.046304 14 1 0 -0.011780 2.762572 0.590757 15 8 0 -1.442556 1.192738 -0.519284 16 16 0 -1.986949 -0.159625 -0.614677 17 8 0 -3.256584 -0.638752 -0.170376 18 1 0 -0.889346 1.520907 1.582664 19 1 0 -0.849520 -2.160494 1.068705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267588 0.6907665 0.5921713 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 337.5701080876 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) = -0.374483220207E-02 A.U. after 22 cycles NFock= 21 Conv=0.74D-08 -V/T= 0.9999 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 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= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.37D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.72D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.60D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.08D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.16915 -1.10126 -1.08096 -1.01675 -0.99042 Alpha occ. eigenvalues -- -0.90408 -0.84825 -0.77537 -0.75092 -0.71704 Alpha occ. eigenvalues -- -0.63574 -0.61243 -0.59188 -0.56596 -0.54690 Alpha occ. eigenvalues -- -0.54086 -0.52971 -0.51783 -0.51302 -0.49665 Alpha occ. eigenvalues -- -0.48069 -0.45726 -0.44739 -0.43555 -0.42917 Alpha occ. eigenvalues -- -0.39933 -0.37741 -0.34486 -0.31028 Alpha virt. eigenvalues -- -0.03588 -0.01711 0.02080 0.03079 0.04155 Alpha virt. eigenvalues -- 0.08877 0.09961 0.14082 0.14202 0.15920 Alpha virt. eigenvalues -- 0.16769 0.18020 0.18568 0.19070 0.20383 Alpha virt. eigenvalues -- 0.20572 0.20867 0.21113 0.21397 0.22111 Alpha virt. eigenvalues -- 0.22309 0.22448 0.23705 0.27355 0.28317 Alpha virt. eigenvalues -- 0.28888 0.29462 0.32553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.053351 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.262444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.789726 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165874 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062581 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.227159 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823039 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859599 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839729 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.552464 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.060686 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858434 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845784 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853371 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.631042 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.806091 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628445 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855767 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824415 Mulliken charges: 1 1 C -0.053351 2 C -0.262444 3 C 0.210274 4 C -0.165874 5 C -0.062581 6 C -0.227159 7 H 0.176961 8 H 0.140401 9 H 0.160271 10 C -0.552464 11 C -0.060686 12 H 0.141566 13 H 0.154216 14 H 0.146629 15 O -0.631042 16 S 1.193909 17 O -0.628445 18 H 0.144233 19 H 0.175585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087050 2 C -0.102173 3 C 0.210274 4 C -0.165874 5 C 0.078985 6 C -0.072943 10 C -0.199917 11 C 0.230176 15 O -0.631042 16 S 1.193909 17 O -0.628445 APT charges: 1 1 C -0.053351 2 C -0.262444 3 C 0.210274 4 C -0.165874 5 C -0.062581 6 C -0.227159 7 H 0.176961 8 H 0.140401 9 H 0.160271 10 C -0.552464 11 C -0.060686 12 H 0.141566 13 H 0.154216 14 H 0.146629 15 O -0.631042 16 S 1.193909 17 O -0.628445 18 H 0.144233 19 H 0.175585 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087050 2 C -0.102173 3 C 0.210274 4 C -0.165874 5 C 0.078985 6 C -0.072943 10 C -0.199917 11 C 0.230176 15 O -0.631042 16 S 1.193909 17 O -0.628445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5777 Y= 0.7081 Z= -0.4923 Tot= 2.7181 N-N= 3.375701080876D+02 E-N=-6.036628007203D+02 KE=-3.431068579823D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.325 15.410 107.090 -16.539 -1.803 38.916 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013719 -0.000033315 0.000000549 2 6 0.000007819 0.000027843 -0.000010720 3 6 -0.000016802 -0.000032510 0.000012587 4 6 0.000026468 0.000042529 -0.000018049 5 6 0.000004025 -0.000035309 0.000000994 6 6 -0.000001630 0.000032199 0.000006183 7 1 -0.000004452 0.000007082 0.000015810 8 1 0.000001417 0.000004113 0.000006753 9 1 -0.000004915 0.000001655 0.000001708 10 6 -0.002937735 0.001989950 -0.003641495 11 6 -0.001647814 -0.000686574 -0.001789855 12 1 0.000000773 0.000012982 0.000004368 13 1 0.000000455 -0.000001079 -0.000006702 14 1 -0.000034917 -0.000003995 0.000023691 15 8 0.001688240 0.000651919 0.001746647 16 16 0.002970156 -0.002014380 0.003625605 17 8 -0.000015947 0.000005213 0.000001678 18 1 -0.000020721 0.000021821 0.000015451 19 1 -0.000000698 0.000009858 0.000004796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003641495 RMS 0.001064617 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013913533 RMS 0.002826169 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09128 0.00727 0.00866 0.00929 0.01126 Eigenvalues --- 0.01633 0.01985 0.02274 0.02294 0.02471 Eigenvalues --- 0.02557 0.02799 0.03045 0.03281 0.04508 Eigenvalues --- 0.04956 0.06434 0.07138 0.07892 0.08536 Eigenvalues --- 0.10271 0.10749 0.10946 0.11121 0.11230 Eigenvalues --- 0.11304 0.14279 0.14860 0.15057 0.16496 Eigenvalues --- 0.20422 0.24040 0.25830 0.26252 0.26389 Eigenvalues --- 0.26642 0.27405 0.27507 0.28018 0.28064 Eigenvalues --- 0.29616 0.40673 0.41708 0.42558 0.45644 Eigenvalues --- 0.49640 0.62399 0.63582 0.66623 0.70748 Eigenvalues --- 0.88435 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 0.71239 0.29960 0.25415 -0.22256 -0.17861 R7 A29 R9 R6 D30 1 -0.16567 0.16316 -0.14623 0.13963 -0.13627 RFO step: Lambda0=1.387292187D-03 Lambda=-1.41480117D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02529427 RMS(Int)= 0.00036453 Iteration 2 RMS(Cart)= 0.00050436 RMS(Int)= 0.00016848 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00016848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56171 0.00036 0.00000 -0.00242 -0.00243 2.55928 R2 2.73208 0.00065 0.00000 0.00407 0.00407 2.73615 R3 2.06003 0.00000 0.00000 0.00009 0.00009 2.06012 R4 2.75825 -0.00024 0.00000 0.00264 0.00264 2.76089 R5 2.05798 0.00000 0.00000 0.00043 0.00043 2.05840 R6 2.74785 -0.00231 0.00000 0.00924 0.00924 2.75709 R7 2.59786 0.00072 0.00000 -0.00449 -0.00449 2.59337 R8 2.74975 -0.00038 0.00000 0.00688 0.00688 2.75663 R9 2.60483 -0.00251 0.00000 -0.01473 -0.01473 2.59010 R10 2.56247 0.00025 0.00000 -0.00343 -0.00343 2.55904 R11 2.06079 0.00001 0.00000 0.00022 0.00022 2.06101 R12 2.05493 0.00000 0.00000 0.00048 0.00048 2.05540 R13 2.04762 0.00002 0.00000 0.00313 0.00313 2.05074 R14 2.04367 -0.00001 0.00000 0.00219 0.00219 2.04586 R15 2.04957 -0.00001 0.00000 -0.00178 -0.00178 2.04779 R16 3.77945 -0.00649 0.00000 0.13710 0.13710 3.91655 R17 2.04978 0.00002 0.00000 -0.00175 -0.00175 2.04803 R18 2.76078 0.00052 0.00000 -0.01304 -0.01304 2.74774 R19 2.69837 0.00001 0.00000 0.00056 0.00056 2.69893 A1 2.10840 0.00011 0.00000 0.00030 0.00029 2.10870 A2 2.11995 -0.00005 0.00000 0.00114 0.00114 2.12109 A3 2.05484 -0.00006 0.00000 -0.00144 -0.00144 2.05340 A4 2.12133 -0.00070 0.00000 0.00121 0.00121 2.12254 A5 2.11809 0.00038 0.00000 0.00030 0.00030 2.11838 A6 2.04359 0.00033 0.00000 -0.00149 -0.00149 2.04209 A7 2.05141 0.00035 0.00000 -0.00036 -0.00036 2.05105 A8 2.10293 0.00257 0.00000 -0.00028 -0.00029 2.10265 A9 2.12216 -0.00310 0.00000 0.00049 0.00049 2.12265 A10 2.06582 0.00121 0.00000 -0.00355 -0.00355 2.06227 A11 2.10580 -0.00677 0.00000 0.00454 0.00453 2.11033 A12 2.10262 0.00539 0.00000 -0.00025 -0.00026 2.10236 A13 2.12253 -0.00101 0.00000 0.00136 0.00137 2.12389 A14 2.04485 0.00050 0.00000 -0.00283 -0.00283 2.04201 A15 2.11574 0.00051 0.00000 0.00148 0.00148 2.11722 A16 2.09637 0.00000 0.00000 0.00111 0.00111 2.09747 A17 2.06052 0.00000 0.00000 -0.00200 -0.00200 2.05852 A18 2.12630 0.00000 0.00000 0.00089 0.00089 2.12719 A19 2.14783 -0.00001 0.00000 -0.00178 -0.00179 2.14604 A20 2.12550 0.00001 0.00000 0.00041 0.00040 2.12589 A21 1.94874 0.00000 0.00000 -0.00106 -0.00107 1.94768 A22 2.12519 0.00153 0.00000 0.00609 0.00573 2.13092 A23 1.69332 -0.01087 0.00000 -0.02261 -0.02241 1.67090 A24 2.15636 -0.00060 0.00000 0.00855 0.00751 2.16387 A25 1.70195 0.00840 0.00000 0.02192 0.02197 1.72392 A26 1.98310 -0.00030 0.00000 -0.00362 -0.00390 1.97920 A27 1.49128 0.00023 0.00000 -0.05220 -0.05203 1.43924 A28 2.13922 -0.01391 0.00000 -0.01011 -0.01011 2.12911 A29 2.24160 -0.00002 0.00000 0.00388 0.00388 2.24548 D1 -0.02158 -0.00055 0.00000 0.00107 0.00107 -0.02050 D2 3.14122 -0.00104 0.00000 0.00038 0.00038 -3.14159 D3 3.12146 0.00010 0.00000 0.00069 0.00069 3.12215 D4 0.00107 -0.00040 0.00000 -0.00001 -0.00001 0.00106 D5 0.00391 0.00042 0.00000 0.00101 0.00101 0.00492 D6 -3.13548 0.00053 0.00000 0.00083 0.00083 -3.13465 D7 -3.13907 -0.00021 0.00000 0.00139 0.00139 -3.13769 D8 0.00472 -0.00009 0.00000 0.00120 0.00121 0.00593 D9 0.01141 -0.00030 0.00000 -0.00156 -0.00156 0.00985 D10 3.03099 -0.00216 0.00000 -0.00292 -0.00292 3.02807 D11 3.13266 0.00018 0.00000 -0.00088 -0.00088 3.13179 D12 -0.13094 -0.00168 0.00000 -0.00223 -0.00223 -0.13318 D13 0.01509 0.00126 0.00000 0.00000 0.00000 0.01509 D14 3.01397 0.00035 0.00000 0.00587 0.00587 3.01984 D15 -3.00306 0.00272 0.00000 0.00143 0.00144 -3.00162 D16 -0.00418 0.00181 0.00000 0.00730 0.00730 0.00312 D17 2.75788 0.00083 0.00000 0.00986 0.00986 2.76774 D18 0.01572 0.00084 0.00000 0.01771 0.01771 0.03343 D19 -0.51075 -0.00084 0.00000 0.00838 0.00838 -0.50237 D20 3.03027 -0.00083 0.00000 0.01624 0.01623 3.04651 D21 -0.03294 -0.00143 0.00000 0.00206 0.00205 -0.03089 D22 3.12137 -0.00095 0.00000 0.00103 0.00103 3.12239 D23 -3.03209 0.00051 0.00000 -0.00420 -0.00419 -3.03629 D24 0.12222 0.00099 0.00000 -0.00523 -0.00522 0.11700 D25 -2.89988 0.00417 0.00000 0.00546 0.00550 -2.89438 D26 -1.09575 0.00750 0.00000 0.01854 0.01859 -1.07716 D27 0.46067 0.00052 0.00000 -0.05835 -0.05845 0.40222 D28 0.09599 0.00287 0.00000 0.01119 0.01124 0.10723 D29 1.90012 0.00620 0.00000 0.02428 0.02433 1.92445 D30 -2.82664 -0.00078 0.00000 -0.05262 -0.05271 -2.87935 D31 0.02377 0.00058 0.00000 -0.00254 -0.00254 0.02123 D32 -3.12011 0.00046 0.00000 -0.00235 -0.00235 -3.12246 D33 -3.13105 0.00007 0.00000 -0.00150 -0.00150 -3.13255 D34 0.00825 -0.00004 0.00000 -0.00132 -0.00131 0.00694 D35 1.01478 -0.00079 0.00000 -0.01581 -0.01513 0.99964 D36 -3.11376 0.00016 0.00000 -0.00977 -0.00967 -3.12344 D37 -1.13694 -0.00037 0.00000 -0.01980 -0.02057 -1.15751 D38 1.77700 0.00001 0.00000 0.03130 0.03130 1.80830 Item Value Threshold Converged? Maximum Force 0.013914 0.000450 NO RMS Force 0.002826 0.000300 NO Maximum Displacement 0.119100 0.001800 NO RMS Displacement 0.025461 0.001200 NO Predicted change in Energy=-1.633993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738526 -1.095641 -0.470267 2 6 0 1.590861 -1.542614 0.092975 3 6 0 0.593463 -0.621644 0.632917 4 6 0 0.871371 0.807153 0.533116 5 6 0 2.111101 1.223858 -0.112924 6 6 0 3.007501 0.322806 -0.580249 7 1 0 -1.242584 -0.541562 1.774839 8 1 0 3.489957 -1.784526 -0.856603 9 1 0 1.379281 -2.607550 0.180346 10 6 0 -0.617673 -1.089720 1.077212 11 6 0 -0.074024 1.734699 0.885938 12 1 0 2.291041 2.296514 -0.193716 13 1 0 3.940841 0.629939 -1.046703 14 1 0 0.016012 2.780141 0.615338 15 8 0 -1.468980 1.159415 -0.534841 16 16 0 -1.979563 -0.200135 -0.606697 17 8 0 -3.245185 -0.701777 -0.175027 18 1 0 -0.894640 1.535027 1.565112 19 1 0 -0.858577 -2.145183 1.070956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354313 0.000000 3 C 2.458248 1.461001 0.000000 4 C 2.848450 2.496556 1.458990 0.000000 5 C 2.429286 2.822483 2.503074 1.458747 0.000000 6 C 1.447907 2.437190 2.862051 2.457077 1.354186 7 H 4.603992 3.443716 2.163670 2.798162 4.234095 8 H 1.090168 2.137004 3.458416 3.937653 3.391854 9 H 2.134646 1.089261 2.183152 3.470247 3.911682 10 C 3.695781 2.459971 1.372350 2.472128 3.770315 11 C 4.214327 3.760507 2.462095 1.370620 2.456310 12 H 3.432702 3.912972 3.475736 2.182188 1.090641 13 H 2.180703 3.397243 3.948737 3.456715 2.138371 14 H 4.859250 4.630251 3.450493 2.151995 2.709573 15 O 4.774155 4.130102 2.964710 2.596510 3.605434 16 S 4.804259 3.878107 2.887002 3.231351 4.359484 17 O 6.003923 4.915910 3.923572 4.441213 5.692252 18 H 4.925756 4.220991 2.781127 2.171085 3.456459 19 H 4.051673 2.705417 2.149761 3.463853 4.644458 6 7 8 9 10 6 C 0.000000 7 H 4.935261 0.000000 8 H 2.179446 5.555753 0.000000 9 H 3.437527 3.699309 2.491503 0.000000 10 C 4.228983 1.085207 4.592931 2.663832 0.000000 11 C 3.693094 2.708698 5.303146 4.633043 2.882618 12 H 2.135005 4.941295 4.304847 5.002107 4.641385 13 H 1.087673 6.016760 2.463549 4.306806 5.314912 14 H 4.051782 3.736606 5.922085 5.574490 3.948507 15 O 4.554214 2.877360 5.775931 4.776412 2.895176 16 S 5.014477 2.516232 5.699860 4.206771 2.341293 17 O 6.349021 2.799653 6.855584 5.014374 2.936396 18 H 4.615057 2.115957 6.009061 4.924351 2.684036 19 H 4.874834 1.792906 4.770252 2.452545 1.082625 11 12 13 14 15 11 C 0.000000 12 H 2.659853 0.000000 13 H 4.590723 2.495376 0.000000 14 H 1.083642 2.462564 4.773891 0.000000 15 O 2.072551 3.942984 5.459717 2.480900 0.000000 16 S 3.098810 4.964058 5.994482 3.789160 1.454041 17 O 4.137430 6.296023 7.360181 4.835684 2.597770 18 H 1.083769 3.717781 5.569796 1.811537 2.209242 19 H 3.962732 5.590006 5.934660 5.023078 3.724452 16 17 18 19 16 S 0.000000 17 O 1.428210 0.000000 18 H 2.984057 3.681907 0.000000 19 H 2.802560 3.054798 3.713413 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719830 -1.137999 -0.449606 2 6 0 1.565424 -1.555029 0.122755 3 6 0 0.583202 -0.607454 0.644161 4 6 0 0.883946 0.814391 0.515471 5 6 0 2.129878 1.198014 -0.139075 6 6 0 3.011472 0.273438 -0.588264 7 1 0 -1.250751 -0.474871 1.784559 8 1 0 3.459918 -1.846517 -0.822081 9 1 0 1.336830 -2.614451 0.231656 10 6 0 -0.635065 -1.046963 1.098035 11 6 0 -0.046269 1.763928 0.849654 12 1 0 2.326962 2.265794 -0.241549 13 1 0 3.949384 0.556069 -1.060992 14 1 0 0.060391 2.802113 0.557976 15 8 0 -1.450989 1.182534 -0.558967 16 16 0 -1.983353 -0.169820 -0.603257 17 8 0 -3.256644 -0.642265 -0.161317 18 1 0 -0.869642 1.591208 1.532868 19 1 0 -0.892874 -2.098335 1.113142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0173829 0.6913467 0.5922909 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 337.4297328883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.011971 -0.000308 0.004903 Ang= 1.48 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) = -0.372797017189E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126575 0.000175380 -0.000063523 2 6 -0.000184777 0.000043351 0.000141747 3 6 0.000546008 0.000203954 -0.000078857 4 6 0.000722470 -0.000682527 -0.000381564 5 6 -0.000216193 0.000032954 0.000194956 6 6 0.000080350 -0.000234574 -0.000039648 7 1 0.000095410 -0.000035784 0.000180897 8 1 -0.000003327 -0.000000654 -0.000000376 9 1 0.000003095 0.000001877 -0.000001305 10 6 -0.000562082 0.000079111 -0.000171082 11 6 -0.001002770 0.000104635 -0.000490068 12 1 0.000000951 -0.000002614 -0.000003879 13 1 -0.000007447 0.000001108 -0.000006323 14 1 0.000117314 0.000175478 0.000182704 15 8 0.000403619 0.000928814 0.000398933 16 16 -0.000045685 -0.000760101 -0.000073063 17 8 -0.000068302 -0.000004356 0.000018229 18 1 -0.000061312 0.000025324 0.000104421 19 1 0.000056101 -0.000051377 0.000087801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002770 RMS 0.000304015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000807527 RMS 0.000161583 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08669 0.00723 0.00860 0.00923 0.01126 Eigenvalues --- 0.01638 0.01943 0.02273 0.02291 0.02486 Eigenvalues --- 0.02583 0.02784 0.03046 0.03268 0.04508 Eigenvalues --- 0.04946 0.06432 0.07147 0.07879 0.08537 Eigenvalues --- 0.10271 0.10750 0.10946 0.11126 0.11230 Eigenvalues --- 0.11336 0.14278 0.14860 0.15057 0.16496 Eigenvalues --- 0.20428 0.24002 0.25826 0.26252 0.26388 Eigenvalues --- 0.26640 0.27405 0.27507 0.28017 0.28064 Eigenvalues --- 0.29632 0.40673 0.41709 0.42556 0.45645 Eigenvalues --- 0.49660 0.62392 0.63582 0.66637 0.70748 Eigenvalues --- 0.88512 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.70567 -0.30838 -0.26006 0.21785 0.17856 A29 R7 R9 D26 R6 1 -0.16543 0.16481 0.14156 0.13971 -0.13818 RFO step: Lambda0=1.014693423D-05 Lambda=-1.16460178D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00410581 RMS(Int)= 0.00001168 Iteration 2 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55928 0.00012 0.00000 -0.00006 -0.00006 2.55922 R2 2.73615 -0.00013 0.00000 0.00011 0.00011 2.73626 R3 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76089 -0.00014 0.00000 0.00013 0.00013 2.76102 R5 2.05840 0.00000 0.00000 -0.00002 -0.00002 2.05838 R6 2.75709 -0.00028 0.00000 0.00053 0.00053 2.75762 R7 2.59337 0.00040 0.00000 -0.00081 -0.00081 2.59256 R8 2.75663 -0.00018 0.00000 -0.00019 -0.00019 2.75645 R9 2.59010 0.00081 0.00000 0.00010 0.00010 2.59020 R10 2.55904 0.00015 0.00000 0.00004 0.00004 2.55908 R11 2.06101 0.00000 0.00000 -0.00001 -0.00001 2.06100 R12 2.05540 0.00000 0.00000 -0.00002 -0.00002 2.05539 R13 2.05074 0.00004 0.00000 -0.00024 -0.00024 2.05051 R14 2.04586 0.00004 0.00000 -0.00006 -0.00006 2.04581 R15 2.04779 0.00013 0.00000 0.00025 0.00025 2.04804 R16 3.91655 -0.00048 0.00000 0.00546 0.00546 3.92201 R17 2.04803 0.00011 0.00000 0.00035 0.00035 2.04837 R18 2.74774 0.00076 0.00000 0.00011 0.00011 2.74785 R19 2.69893 0.00007 0.00000 -0.00058 -0.00058 2.69835 A1 2.10870 -0.00003 0.00000 0.00010 0.00010 2.10880 A2 2.12109 0.00001 0.00000 -0.00003 -0.00002 2.12106 A3 2.05340 0.00002 0.00000 -0.00008 -0.00008 2.05332 A4 2.12254 -0.00003 0.00000 -0.00008 -0.00008 2.12245 A5 2.11838 0.00001 0.00000 0.00007 0.00007 2.11845 A6 2.04209 0.00002 0.00000 0.00001 0.00001 2.04211 A7 2.05105 0.00005 0.00000 -0.00009 -0.00009 2.05096 A8 2.10265 0.00012 0.00000 0.00048 0.00048 2.10313 A9 2.12265 -0.00016 0.00000 -0.00023 -0.00023 2.12242 A10 2.06227 0.00008 0.00000 0.00011 0.00011 2.06238 A11 2.11033 -0.00026 0.00000 -0.00033 -0.00034 2.11000 A12 2.10236 0.00018 0.00000 0.00062 0.00062 2.10298 A13 2.12389 -0.00004 0.00000 -0.00010 -0.00010 2.12380 A14 2.04201 0.00002 0.00000 0.00007 0.00007 2.04208 A15 2.11722 0.00002 0.00000 0.00004 0.00004 2.11726 A16 2.09747 -0.00003 0.00000 0.00009 0.00009 2.09756 A17 2.05852 0.00002 0.00000 -0.00006 -0.00006 2.05846 A18 2.12719 0.00001 0.00000 -0.00003 -0.00003 2.12716 A19 2.14604 -0.00007 0.00000 0.00051 0.00051 2.14655 A20 2.12589 -0.00004 0.00000 0.00036 0.00036 2.12625 A21 1.94768 0.00002 0.00000 0.00023 0.00023 1.94791 A22 2.13092 0.00007 0.00000 0.00052 0.00052 2.13144 A23 1.67090 0.00001 0.00000 0.00207 0.00207 1.67297 A24 2.16387 -0.00006 0.00000 0.00032 0.00032 2.16419 A25 1.72392 0.00012 0.00000 0.00392 0.00392 1.72784 A26 1.97920 -0.00004 0.00000 -0.00112 -0.00112 1.97808 A27 1.43924 0.00003 0.00000 -0.00429 -0.00428 1.43496 A28 2.12911 -0.00022 0.00000 -0.00118 -0.00118 2.12793 A29 2.24548 -0.00005 0.00000 0.00108 0.00108 2.24656 D1 -0.02050 0.00001 0.00000 0.00035 0.00035 -0.02016 D2 -3.14159 0.00002 0.00000 0.00025 0.00025 -3.14134 D3 3.12215 0.00000 0.00000 0.00016 0.00016 3.12231 D4 0.00106 0.00001 0.00000 0.00006 0.00006 0.00113 D5 0.00492 -0.00001 0.00000 -0.00008 -0.00008 0.00484 D6 -3.13465 0.00000 0.00000 -0.00013 -0.00013 -3.13478 D7 -3.13769 0.00000 0.00000 0.00009 0.00009 -3.13759 D8 0.00593 0.00001 0.00000 0.00004 0.00004 0.00597 D9 0.00985 0.00001 0.00000 0.00022 0.00022 0.01007 D10 3.02807 0.00003 0.00000 0.00161 0.00161 3.02968 D11 3.13179 0.00000 0.00000 0.00032 0.00032 3.13210 D12 -0.13318 0.00002 0.00000 0.00171 0.00171 -0.13147 D13 0.01509 -0.00003 0.00000 -0.00100 -0.00100 0.01409 D14 3.01984 0.00002 0.00000 0.00233 0.00233 3.02217 D15 -3.00162 -0.00007 0.00000 -0.00246 -0.00246 -3.00409 D16 0.00312 -0.00002 0.00000 0.00087 0.00087 0.00399 D17 2.76774 -0.00019 0.00000 0.00373 0.00373 2.77146 D18 0.03343 0.00008 0.00000 0.00029 0.00029 0.03372 D19 -0.50237 -0.00016 0.00000 0.00519 0.00519 -0.49719 D20 3.04651 0.00011 0.00000 0.00175 0.00175 3.04826 D21 -0.03089 0.00003 0.00000 0.00130 0.00130 -0.02959 D22 3.12239 0.00001 0.00000 0.00077 0.00077 3.12316 D23 -3.03629 0.00001 0.00000 -0.00194 -0.00194 -3.03822 D24 0.11700 0.00000 0.00000 -0.00247 -0.00247 0.11453 D25 -2.89438 -0.00019 0.00000 -0.00924 -0.00924 -2.90362 D26 -1.07716 -0.00002 0.00000 -0.00297 -0.00297 -1.08014 D27 0.40222 0.00001 0.00000 -0.00675 -0.00675 0.39547 D28 0.10723 -0.00014 0.00000 -0.00588 -0.00588 0.10135 D29 1.92445 0.00002 0.00000 0.00039 0.00039 1.92484 D30 -2.87935 0.00005 0.00000 -0.00338 -0.00338 -2.88274 D31 0.02123 -0.00001 0.00000 -0.00076 -0.00076 0.02047 D32 -3.12246 -0.00002 0.00000 -0.00071 -0.00071 -3.12317 D33 -3.13255 0.00001 0.00000 -0.00020 -0.00020 -3.13276 D34 0.00694 0.00000 0.00000 -0.00015 -0.00015 0.00679 D35 0.99964 -0.00014 0.00000 -0.00717 -0.00718 0.99246 D36 -3.12344 -0.00004 0.00000 -0.00523 -0.00522 -3.12866 D37 -1.15751 -0.00009 0.00000 -0.00716 -0.00717 -1.16468 D38 1.80830 0.00002 0.00000 0.00836 0.00836 1.81666 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.020574 0.001800 NO RMS Displacement 0.004113 0.001200 NO Predicted change in Energy=-7.489608D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738306 -1.096217 -0.470688 2 6 0 1.591248 -1.543165 0.093737 3 6 0 0.593882 -0.622004 0.633595 4 6 0 0.871282 0.807051 0.531990 5 6 0 2.110806 1.223554 -0.114352 6 6 0 3.006960 0.322269 -0.581755 7 1 0 -1.241640 -0.539125 1.775784 8 1 0 3.489657 -1.785141 -0.857094 9 1 0 1.380059 -2.608083 0.182114 10 6 0 -0.615854 -1.089554 1.080930 11 6 0 -0.073493 1.734361 0.887301 12 1 0 2.290632 2.296174 -0.195799 13 1 0 3.939927 0.629213 -1.049054 14 1 0 0.018892 2.781431 0.623332 15 8 0 -1.474826 1.163874 -0.533353 16 16 0 -1.980293 -0.197309 -0.611393 17 8 0 -3.244743 -0.706273 -0.185914 18 1 0 -0.895583 1.533208 1.564544 19 1 0 -0.856493 -2.145061 1.077795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354282 0.000000 3 C 2.458226 1.461070 0.000000 4 C 2.848433 2.496784 1.459271 0.000000 5 C 2.429417 2.822761 2.503312 1.458648 0.000000 6 C 1.447968 2.437288 2.862110 2.456942 1.354205 7 H 4.604015 3.444217 2.163470 2.797079 4.233030 8 H 1.090162 2.136957 3.458403 3.937626 3.391923 9 H 2.134649 1.089248 2.183213 3.470505 3.911947 10 C 3.695667 2.460002 1.371922 2.471845 3.770125 11 C 4.214560 3.760756 2.462156 1.370674 2.456704 12 H 3.432825 3.913246 3.476006 2.182137 1.090634 13 H 2.180712 3.397277 3.948781 3.456575 2.138362 14 H 4.860889 4.631944 3.451679 2.152461 2.710583 15 O 4.781466 4.137888 2.971646 2.601249 3.610524 16 S 4.805519 3.881294 2.890802 3.232265 4.359242 17 O 6.002502 4.915832 3.926033 4.443781 5.693089 18 H 4.925565 4.220388 2.780307 2.171470 3.457304 19 H 4.052216 2.705935 2.149559 3.463823 4.644744 6 7 8 9 10 6 C 0.000000 7 H 4.934631 0.000000 8 H 2.179446 5.556056 0.000000 9 H 3.437625 3.700496 2.491504 0.000000 10 C 4.228775 1.085082 4.592928 2.664107 0.000000 11 C 3.693415 2.706050 5.303380 4.633240 2.882038 12 H 2.135038 4.939940 4.304892 5.002369 4.641212 13 H 1.087663 6.016091 2.463472 4.306830 5.314709 14 H 4.053179 3.734057 5.923803 5.576227 3.949282 15 O 4.560378 2.878662 5.783388 4.784341 2.902013 16 S 5.014332 2.522114 5.701046 4.211110 2.349841 17 O 6.348100 2.808669 6.853217 5.014092 2.943273 18 H 4.615497 2.111621 6.008835 4.923408 2.681606 19 H 4.875253 1.792918 4.770991 2.453324 1.082595 11 12 13 14 15 11 C 0.000000 12 H 2.660419 0.000000 13 H 4.591118 2.495391 0.000000 14 H 1.083777 2.463179 4.775293 0.000000 15 O 2.075439 3.946482 5.465470 2.487088 0.000000 16 S 3.100535 4.962960 5.993637 3.793966 1.454099 17 O 4.143104 6.297235 7.358534 4.844613 2.598224 18 H 1.083952 3.719260 5.570481 1.811134 2.207510 19 H 3.962232 5.590260 5.935126 5.024257 3.731914 16 17 18 19 16 S 0.000000 17 O 1.427904 0.000000 18 H 2.984289 3.687537 0.000000 19 H 2.812476 3.061178 3.710541 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720066 -1.137546 -0.451787 2 6 0 1.567194 -1.555056 0.123237 3 6 0 0.585162 -0.607728 0.645643 4 6 0 0.884507 0.814484 0.514583 5 6 0 2.129221 1.198457 -0.141852 6 6 0 3.010485 0.274044 -0.592080 7 1 0 -1.246877 -0.473144 1.788500 8 1 0 3.459977 -1.845771 -0.825153 9 1 0 1.339674 -2.614547 0.233567 10 6 0 -0.630901 -1.047239 1.104109 11 6 0 -0.045163 1.763390 0.852281 12 1 0 2.325513 2.266276 -0.245367 13 1 0 3.947290 0.556895 -1.066846 14 1 0 0.062987 2.803317 0.566926 15 8 0 -1.457624 1.185980 -0.554487 16 16 0 -1.984266 -0.168491 -0.604094 17 8 0 -3.255718 -0.648996 -0.166560 18 1 0 -0.869101 1.588841 1.534638 19 1 0 -0.887880 -2.098725 1.122797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0124403 0.6907697 0.5919465 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 337.3260254664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000209 -0.000263 -0.000270 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372761264885E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011271 0.000014167 -0.000003805 2 6 -0.000013459 0.000001192 0.000009108 3 6 0.000002611 0.000025478 -0.000031072 4 6 0.000058506 -0.000023222 -0.000006042 5 6 -0.000016546 -0.000004468 0.000016419 6 6 0.000003114 -0.000020057 -0.000002609 7 1 0.000000932 -0.000010172 -0.000019013 8 1 -0.000000742 0.000000144 -0.000000245 9 1 -0.000000732 -0.000000063 -0.000000890 10 6 -0.000081509 0.000037048 -0.000034396 11 6 -0.000115520 0.000012008 -0.000062023 12 1 0.000000293 -0.000000544 -0.000000374 13 1 0.000000019 0.000000360 0.000000016 14 1 0.000032070 0.000002854 -0.000004379 15 8 0.000022546 0.000030108 0.000086987 16 16 0.000081321 -0.000088333 0.000060869 17 8 0.000015210 -0.000000660 0.000004501 18 1 0.000014508 0.000001718 0.000011035 19 1 -0.000013894 0.000022440 -0.000024087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115520 RMS 0.000033570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000374335 RMS 0.000085485 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07394 0.00427 0.00760 0.00900 0.01122 Eigenvalues --- 0.01636 0.01783 0.02231 0.02284 0.02418 Eigenvalues --- 0.02609 0.02766 0.03046 0.03259 0.04512 Eigenvalues --- 0.04937 0.06452 0.07145 0.07854 0.08541 Eigenvalues --- 0.10271 0.10752 0.10946 0.11133 0.11230 Eigenvalues --- 0.11399 0.14280 0.14860 0.15055 0.16496 Eigenvalues --- 0.20437 0.23912 0.25814 0.26252 0.26385 Eigenvalues --- 0.26628 0.27404 0.27507 0.28015 0.28063 Eigenvalues --- 0.29522 0.40670 0.41712 0.42535 0.45639 Eigenvalues --- 0.49676 0.62410 0.63582 0.66647 0.70750 Eigenvalues --- 0.88777 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 A29 1 -0.72141 -0.30608 -0.26118 0.21776 -0.16868 R7 D27 R9 R6 D30 1 0.16164 0.15570 0.14060 -0.13724 0.12686 RFO step: Lambda0=1.358573798D-06 Lambda=-2.23363740D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246375 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 0.00002 0.00000 -0.00003 -0.00003 2.55920 R2 2.73626 0.00001 0.00000 0.00004 0.00004 2.73630 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76102 -0.00002 0.00000 0.00001 0.00001 2.76103 R5 2.05838 0.00000 0.00000 0.00002 0.00002 2.05840 R6 2.75762 -0.00008 0.00000 0.00018 0.00018 2.75780 R7 2.59256 0.00004 0.00000 -0.00003 -0.00003 2.59253 R8 2.75645 -0.00003 0.00000 0.00012 0.00012 2.75657 R9 2.59020 -0.00004 0.00000 -0.00029 -0.00029 2.58991 R10 2.55908 0.00002 0.00000 -0.00005 -0.00005 2.55903 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00002 0.00002 2.05541 R13 2.05051 -0.00002 0.00000 0.00003 0.00003 2.05054 R14 2.04581 -0.00002 0.00000 0.00002 0.00002 2.04582 R15 2.04804 0.00001 0.00000 0.00001 0.00001 2.04805 R16 3.92201 -0.00017 0.00000 0.00528 0.00528 3.92729 R17 2.04837 0.00000 0.00000 -0.00009 -0.00009 2.04828 R18 2.74785 0.00005 0.00000 -0.00026 -0.00026 2.74759 R19 2.69835 -0.00001 0.00000 -0.00004 -0.00004 2.69831 A1 2.10880 0.00000 0.00000 -0.00003 -0.00003 2.10877 A2 2.12106 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A4 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A5 2.11845 0.00001 0.00000 0.00000 0.00000 2.11845 A6 2.04211 0.00001 0.00000 -0.00001 -0.00001 2.04210 A7 2.05096 0.00001 0.00000 0.00007 0.00007 2.05103 A8 2.10313 0.00008 0.00000 -0.00009 -0.00009 2.10304 A9 2.12242 -0.00009 0.00000 0.00003 0.00003 2.12245 A10 2.06238 0.00004 0.00000 -0.00016 -0.00016 2.06222 A11 2.11000 -0.00024 0.00000 0.00027 0.00027 2.11027 A12 2.10298 0.00019 0.00000 0.00000 0.00000 2.10298 A13 2.12380 -0.00003 0.00000 0.00007 0.00007 2.12386 A14 2.04208 0.00002 0.00000 -0.00005 -0.00005 2.04203 A15 2.11726 0.00002 0.00000 -0.00002 -0.00002 2.11724 A16 2.09756 0.00000 0.00000 0.00004 0.00004 2.09760 A17 2.05846 0.00000 0.00000 -0.00003 -0.00003 2.05843 A18 2.12716 0.00000 0.00000 -0.00001 -0.00001 2.12715 A19 2.14655 0.00001 0.00000 0.00001 0.00001 2.14655 A20 2.12625 0.00001 0.00000 0.00010 0.00010 2.12635 A21 1.94791 -0.00001 0.00000 0.00003 0.00003 1.94794 A22 2.13144 0.00004 0.00000 -0.00042 -0.00042 2.13102 A23 1.67297 -0.00034 0.00000 -0.00010 -0.00010 1.67287 A24 2.16419 -0.00004 0.00000 0.00048 0.00048 2.16467 A25 1.72784 0.00027 0.00000 0.00243 0.00243 1.73027 A26 1.97808 0.00001 0.00000 0.00010 0.00010 1.97818 A27 1.43496 0.00002 0.00000 -0.00340 -0.00340 1.43156 A28 2.12793 -0.00037 0.00000 0.00033 0.00033 2.12826 A29 2.24656 0.00001 0.00000 0.00043 0.00043 2.24699 D1 -0.02016 -0.00002 0.00000 -0.00005 -0.00005 -0.02021 D2 -3.14134 -0.00003 0.00000 -0.00016 -0.00016 -3.14150 D3 3.12231 0.00000 0.00000 0.00002 0.00002 3.12233 D4 0.00113 -0.00001 0.00000 -0.00009 -0.00009 0.00103 D5 0.00484 0.00001 0.00000 0.00009 0.00009 0.00493 D6 -3.13478 0.00002 0.00000 0.00012 0.00012 -3.13466 D7 -3.13759 -0.00001 0.00000 0.00002 0.00002 -3.13757 D8 0.00597 0.00000 0.00000 0.00006 0.00006 0.00603 D9 0.01007 -0.00001 0.00000 -0.00001 -0.00001 0.01006 D10 3.02968 -0.00006 0.00000 0.00010 0.00010 3.02978 D11 3.13210 0.00001 0.00000 0.00010 0.00010 3.13220 D12 -0.13147 -0.00005 0.00000 0.00021 0.00021 -0.13126 D13 0.01409 0.00003 0.00000 0.00003 0.00003 0.01412 D14 3.02217 0.00001 0.00000 0.00094 0.00094 3.02310 D15 -3.00409 0.00008 0.00000 -0.00008 -0.00008 -3.00417 D16 0.00399 0.00005 0.00000 0.00083 0.00083 0.00482 D17 2.77146 0.00003 0.00000 0.00067 0.00067 2.77214 D18 0.03372 0.00000 0.00000 0.00024 0.00024 0.03396 D19 -0.49719 -0.00001 0.00000 0.00079 0.00079 -0.49639 D20 3.04826 -0.00005 0.00000 0.00036 0.00036 3.04862 D21 -0.02959 -0.00004 0.00000 0.00001 0.00001 -0.02958 D22 3.12316 -0.00003 0.00000 -0.00008 -0.00008 3.12308 D23 -3.03822 0.00002 0.00000 -0.00092 -0.00092 -3.03914 D24 0.11453 0.00003 0.00000 -0.00101 -0.00101 0.11352 D25 -2.90362 0.00012 0.00000 -0.00103 -0.00103 -2.90466 D26 -1.08014 0.00023 0.00000 0.00173 0.00173 -1.07841 D27 0.39547 0.00003 0.00000 -0.00243 -0.00243 0.39304 D28 0.10135 0.00008 0.00000 -0.00011 -0.00011 0.10124 D29 1.92484 0.00019 0.00000 0.00265 0.00265 1.92749 D30 -2.88274 -0.00001 0.00000 -0.00151 -0.00151 -2.88424 D31 0.02047 0.00002 0.00000 -0.00006 -0.00006 0.02041 D32 -3.12317 0.00001 0.00000 -0.00010 -0.00010 -3.12327 D33 -3.13276 0.00001 0.00000 0.00003 0.00003 -3.13272 D34 0.00679 0.00000 0.00000 0.00000 0.00000 0.00678 D35 0.99246 -0.00005 0.00000 -0.00631 -0.00631 0.98615 D36 -3.12866 -0.00003 0.00000 -0.00621 -0.00621 -3.13487 D37 -1.16468 -0.00004 0.00000 -0.00670 -0.00670 -1.17138 D38 1.81666 -0.00002 0.00000 0.00702 0.00702 1.82368 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.013967 0.001800 NO RMS Displacement 0.002461 0.001200 NO Predicted change in Energy=-4.375901D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737555 -1.096397 -0.471018 2 6 0 1.590334 -1.542796 0.093478 3 6 0 0.593495 -0.621174 0.633536 4 6 0 0.871549 0.807861 0.532099 5 6 0 2.111295 1.223690 -0.114400 6 6 0 3.006881 0.321988 -0.582011 7 1 0 -1.242093 -0.537368 1.775559 8 1 0 3.488513 -1.785656 -0.857592 9 1 0 1.378549 -2.607620 0.181682 10 6 0 -0.616339 -1.088274 1.081027 11 6 0 -0.072045 1.735715 0.888536 12 1 0 2.291671 2.296224 -0.195844 13 1 0 3.939918 0.628493 -1.049484 14 1 0 0.021739 2.782852 0.625306 15 8 0 -1.478421 1.163398 -0.530480 16 16 0 -1.978905 -0.199313 -0.611385 17 8 0 -3.242588 -0.713663 -0.190188 18 1 0 -0.894972 1.534933 1.564794 19 1 0 -0.857410 -2.143691 1.078106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354269 0.000000 3 C 2.458225 1.461075 0.000000 4 C 2.848582 2.496924 1.459364 0.000000 5 C 2.429440 2.822776 2.503328 1.458714 0.000000 6 C 1.447989 2.437276 2.862087 2.457022 1.354178 7 H 4.604044 3.444260 2.163475 2.797020 4.233024 8 H 1.090164 2.136961 3.458412 3.937775 3.391936 9 H 2.134645 1.089257 2.183220 3.470641 3.911971 10 C 3.695607 2.459929 1.371907 2.471935 3.770175 11 C 4.214628 3.760885 2.462294 1.370521 2.456629 12 H 3.432843 3.913267 3.476044 2.182171 1.090641 13 H 2.180721 3.397264 3.948769 3.456655 2.138341 14 H 4.860674 4.631907 3.451719 2.152081 2.710055 15 O 4.783792 4.138849 2.971946 2.603428 3.614253 16 S 4.803067 3.878304 2.888777 3.232188 4.359090 17 O 5.998955 4.911726 3.924615 4.445543 5.694132 18 H 4.925817 4.220655 2.780570 2.171563 3.457486 19 H 4.052208 2.705923 2.149611 3.463970 4.644841 6 7 8 9 10 6 C 0.000000 7 H 4.934614 0.000000 8 H 2.179468 5.556109 0.000000 9 H 3.437629 3.700561 2.491519 0.000000 10 C 4.228742 1.085099 4.592864 2.663984 0.000000 11 C 3.693361 2.706055 5.303451 4.633403 2.882399 12 H 2.135008 4.939956 4.304892 5.002400 4.641309 13 H 1.087674 6.016090 2.463474 4.306833 5.314682 14 H 4.052720 3.734196 5.923578 5.576282 3.949740 15 O 4.563832 2.875112 5.785703 4.784352 2.900028 16 S 5.013051 2.520847 5.698224 4.207302 2.347572 17 O 6.346807 2.810198 6.848527 5.008020 2.941683 18 H 4.615676 2.111717 6.009094 4.923681 2.681955 19 H 4.875276 1.792957 4.770972 2.453227 1.082603 11 12 13 14 15 11 C 0.000000 12 H 2.660301 0.000000 13 H 4.591046 2.495346 0.000000 14 H 1.083781 2.462455 4.774758 0.000000 15 O 2.078232 3.950806 5.469360 2.491778 0.000000 16 S 3.103258 4.963688 5.992467 3.798064 1.453963 17 O 4.149149 6.299799 7.357184 4.852472 2.598353 18 H 1.083904 3.719422 5.570659 1.811160 2.206496 19 H 3.962642 5.590395 5.935150 5.024815 3.729617 16 17 18 19 16 S 0.000000 17 O 1.427886 0.000000 18 H 2.986348 3.694245 0.000000 19 H 2.809402 3.056570 3.710870 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717904 -1.140797 -0.450407 2 6 0 1.564538 -1.555412 0.125690 3 6 0 0.584169 -0.605573 0.646673 4 6 0 0.885682 0.816035 0.513021 5 6 0 2.130894 1.196731 -0.144524 6 6 0 3.010495 0.270099 -0.593362 7 1 0 -1.247553 -0.465911 1.789438 8 1 0 3.456577 -1.850863 -0.822729 9 1 0 1.335299 -2.614345 0.237903 10 6 0 -0.632371 -1.042441 1.106353 11 6 0 -0.041702 1.767136 0.850207 12 1 0 2.328869 2.264044 -0.250101 13 1 0 3.947575 0.550588 -1.069009 14 1 0 0.068920 2.806461 0.563591 15 8 0 -1.460131 1.186875 -0.553503 16 16 0 -1.983297 -0.168790 -0.603274 17 8 0 -3.254513 -0.652579 -0.168744 18 1 0 -0.866528 1.595138 1.532061 19 1 0 -0.890914 -2.093510 1.127301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109303 0.6910220 0.5920052 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 337.3194795277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000918 -0.000035 0.000276 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372751195670E-02 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005616 -0.000005621 -0.000000700 2 6 0.000005416 -0.000001240 -0.000001881 3 6 -0.000005490 -0.000007861 0.000002819 4 6 0.000006222 0.000006605 0.000045296 5 6 0.000004488 0.000000885 -0.000009549 6 6 -0.000001217 0.000008202 -0.000000235 7 1 0.000009315 -0.000002760 0.000024024 8 1 0.000000143 -0.000000213 0.000000219 9 1 0.000001835 -0.000000111 0.000003007 10 6 0.000024707 -0.000009830 0.000008786 11 6 -0.000003568 -0.000010070 -0.000018881 12 1 0.000001324 0.000000011 0.000002449 13 1 0.000000751 -0.000000031 0.000001851 14 1 -0.000025174 -0.000000201 -0.000016738 15 8 0.000027017 -0.000000028 -0.000017033 16 16 -0.000060326 0.000042339 -0.000066211 17 8 -0.000001848 -0.000002044 0.000015336 18 1 0.000015994 -0.000006050 0.000020888 19 1 0.000006029 -0.000011981 0.000006553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066211 RMS 0.000017476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000216044 RMS 0.000045480 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08580 0.00594 0.00768 0.00899 0.01122 Eigenvalues --- 0.01647 0.01925 0.02265 0.02282 0.02454 Eigenvalues --- 0.02610 0.02783 0.03045 0.03274 0.04504 Eigenvalues --- 0.04951 0.06451 0.07147 0.07898 0.08549 Eigenvalues --- 0.10275 0.10753 0.10946 0.11140 0.11230 Eigenvalues --- 0.11483 0.14280 0.14860 0.15056 0.16496 Eigenvalues --- 0.20452 0.24158 0.25841 0.26252 0.26388 Eigenvalues --- 0.26647 0.27408 0.27507 0.28026 0.28065 Eigenvalues --- 0.29598 0.40675 0.41717 0.42577 0.45646 Eigenvalues --- 0.49697 0.62517 0.63582 0.66658 0.70765 Eigenvalues --- 0.89279 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.73562 -0.28456 -0.24146 0.21812 0.16867 A29 R7 R9 R6 D30 1 -0.16138 0.16118 0.14171 -0.13758 0.13502 RFO step: Lambda0=1.990420595D-07 Lambda=-7.59079442D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104857 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55920 -0.00001 0.00000 -0.00002 -0.00002 2.55918 R2 2.73630 0.00000 0.00000 0.00002 0.00002 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76103 0.00001 0.00000 0.00006 0.00006 2.76109 R5 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R6 2.75780 0.00004 0.00000 0.00002 0.00002 2.75782 R7 2.59253 -0.00001 0.00000 -0.00010 -0.00010 2.59243 R8 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R9 2.58991 0.00003 0.00000 0.00004 0.00004 2.58995 R10 2.55903 -0.00001 0.00000 -0.00001 -0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05541 0.00000 0.00000 -0.00001 -0.00001 2.05540 R13 2.05054 0.00001 0.00000 -0.00005 -0.00005 2.05049 R14 2.04582 0.00001 0.00000 -0.00002 -0.00002 2.04581 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92729 0.00006 0.00000 -0.00162 -0.00162 3.92567 R17 2.04828 0.00000 0.00000 0.00002 0.00002 2.04830 R18 2.74759 -0.00001 0.00000 -0.00004 -0.00004 2.74755 R19 2.69831 0.00001 0.00000 -0.00002 -0.00002 2.69829 A1 2.10877 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12246 0.00001 0.00000 0.00002 0.00002 2.12249 A5 2.11845 -0.00001 0.00000 0.00000 0.00000 2.11845 A6 2.04210 -0.00001 0.00000 -0.00003 -0.00003 2.04208 A7 2.05103 -0.00001 0.00000 -0.00006 -0.00006 2.05098 A8 2.10304 -0.00004 0.00000 -0.00002 -0.00002 2.10302 A9 2.12245 0.00005 0.00000 0.00008 0.00008 2.12253 A10 2.06222 -0.00002 0.00000 0.00004 0.00004 2.06225 A11 2.11027 0.00010 0.00000 -0.00012 -0.00012 2.11015 A12 2.10298 -0.00008 0.00000 0.00001 0.00001 2.10299 A13 2.12386 0.00002 0.00000 0.00000 0.00000 2.12387 A14 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12715 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.14655 -0.00001 0.00000 0.00007 0.00007 2.14662 A20 2.12635 -0.00001 0.00000 0.00001 0.00001 2.12636 A21 1.94794 0.00000 0.00000 0.00002 0.00002 1.94796 A22 2.13102 -0.00001 0.00000 0.00018 0.00018 2.13120 A23 1.67287 0.00019 0.00000 0.00016 0.00016 1.67304 A24 2.16467 0.00000 0.00000 -0.00029 -0.00029 2.16438 A25 1.73027 -0.00016 0.00000 -0.00134 -0.00134 1.72893 A26 1.97818 0.00000 0.00000 0.00005 0.00005 1.97824 A27 1.43156 0.00000 0.00000 0.00148 0.00148 1.43304 A28 2.12826 0.00022 0.00000 0.00000 0.00000 2.12827 A29 2.24699 -0.00001 0.00000 -0.00007 -0.00007 2.24692 D1 -0.02021 0.00001 0.00000 0.00007 0.00007 -0.02013 D2 -3.14150 0.00002 0.00000 0.00016 0.00016 -3.14134 D3 3.12233 0.00000 0.00000 0.00001 0.00001 3.12233 D4 0.00103 0.00001 0.00000 0.00010 0.00010 0.00113 D5 0.00493 -0.00001 0.00000 -0.00008 -0.00008 0.00485 D6 -3.13466 -0.00001 0.00000 -0.00014 -0.00014 -3.13480 D7 -3.13757 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D8 0.00603 0.00000 0.00000 -0.00007 -0.00007 0.00595 D9 0.01006 0.00000 0.00000 -0.00002 -0.00002 0.01004 D10 3.02978 0.00003 0.00000 0.00001 0.00001 3.02979 D11 3.13220 0.00000 0.00000 -0.00011 -0.00011 3.13209 D12 -0.13126 0.00002 0.00000 -0.00008 -0.00008 -0.13134 D13 0.01412 -0.00002 0.00000 -0.00002 -0.00002 0.01410 D14 3.02310 -0.00001 0.00000 -0.00064 -0.00064 3.02247 D15 -3.00417 -0.00004 0.00000 -0.00004 -0.00004 -3.00421 D16 0.00482 -0.00003 0.00000 -0.00066 -0.00066 0.00416 D17 2.77214 -0.00003 0.00000 -0.00005 -0.00005 2.77208 D18 0.03396 0.00000 0.00000 -0.00036 -0.00036 0.03360 D19 -0.49639 -0.00001 0.00000 -0.00003 -0.00003 -0.49643 D20 3.04862 0.00002 0.00000 -0.00034 -0.00034 3.04828 D21 -0.02958 0.00002 0.00000 0.00001 0.00001 -0.02956 D22 3.12308 0.00001 0.00000 0.00012 0.00012 3.12320 D23 -3.03914 0.00000 0.00000 0.00064 0.00064 -3.03850 D24 0.11352 -0.00001 0.00000 0.00074 0.00074 0.11426 D25 -2.90466 -0.00005 0.00000 0.00098 0.00098 -2.90368 D26 -1.07841 -0.00012 0.00000 -0.00048 -0.00048 -1.07889 D27 0.39304 0.00001 0.00000 0.00140 0.00140 0.39445 D28 0.10124 -0.00004 0.00000 0.00035 0.00035 0.10159 D29 1.92749 -0.00011 0.00000 -0.00112 -0.00112 1.92637 D30 -2.88424 0.00003 0.00000 0.00077 0.00077 -2.88347 D31 0.02041 -0.00001 0.00000 0.00003 0.00003 0.02044 D32 -3.12327 0.00000 0.00000 0.00010 0.00010 -3.12317 D33 -3.13272 0.00000 0.00000 -0.00007 -0.00007 -3.13280 D34 0.00678 0.00000 0.00000 -0.00001 -0.00001 0.00677 D35 0.98615 0.00001 0.00000 0.00253 0.00253 0.98869 D36 -3.13487 0.00001 0.00000 0.00245 0.00245 -3.13242 D37 -1.17138 0.00003 0.00000 0.00280 0.00279 -1.16858 D38 1.82368 -0.00003 0.00000 -0.00348 -0.00348 1.82020 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005516 0.001800 NO RMS Displacement 0.001049 0.001200 YES Predicted change in Energy=-2.800190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737823 -1.096322 -0.470946 2 6 0 1.590693 -1.542925 0.093547 3 6 0 0.593653 -0.621490 0.633637 4 6 0 0.871517 0.807596 0.532213 5 6 0 2.111206 1.223650 -0.114238 6 6 0 3.006952 0.322117 -0.581855 7 1 0 -1.241916 -0.538173 1.775673 8 1 0 3.488899 -1.785443 -0.857535 9 1 0 1.379133 -2.607785 0.181820 10 6 0 -0.616032 -1.088842 1.081107 11 6 0 -0.072588 1.735217 0.887988 12 1 0 2.291443 2.296216 -0.195547 13 1 0 3.939990 0.628777 -1.049214 14 1 0 0.020448 2.782247 0.624064 15 8 0 -1.477134 1.163518 -0.531831 16 16 0 -1.979768 -0.198444 -0.611628 17 8 0 -3.243509 -0.710744 -0.188152 18 1 0 -0.895080 1.534304 1.564754 19 1 0 -0.857004 -2.144273 1.077866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458258 1.461105 0.000000 4 C 2.848567 2.496916 1.459377 0.000000 5 C 2.429436 2.822773 2.503363 1.458708 0.000000 6 C 1.447999 2.437282 2.862137 2.457015 1.354175 7 H 4.604036 3.444233 2.163447 2.797121 4.233109 8 H 1.090162 2.136951 3.458443 3.937758 3.391927 9 H 2.134634 1.089255 2.183228 3.470631 3.911966 10 C 3.695574 2.459898 1.371855 2.471956 3.770186 11 C 4.214585 3.760832 2.462243 1.370544 2.456647 12 H 3.432844 3.913263 3.476067 2.182158 1.090639 13 H 2.180726 3.397262 3.948813 3.456649 2.138342 14 H 4.860707 4.631871 3.451678 2.152209 2.710274 15 O 4.782933 4.138537 2.971991 2.602889 3.613058 16 S 4.804336 3.879831 2.890008 3.232694 4.359566 17 O 6.000414 4.913388 3.925190 4.444965 5.693884 18 H 4.925673 4.220528 2.780423 2.171430 3.457351 19 H 4.052135 2.705868 2.149561 3.463964 4.644813 6 7 8 9 10 6 C 0.000000 7 H 4.934665 0.000000 8 H 2.179468 5.556084 0.000000 9 H 3.437633 3.700480 2.491509 0.000000 10 C 4.228743 1.085075 4.592825 2.663942 0.000000 11 C 3.693354 2.706218 5.303403 4.633339 2.882350 12 H 2.135007 4.940050 4.304889 5.002393 4.641323 13 H 1.087669 6.016137 2.463469 4.306828 5.314680 14 H 4.052862 3.734295 5.923603 5.576204 3.949599 15 O 4.562619 2.876744 5.784802 4.784379 2.901067 16 S 5.013905 2.521715 5.699592 4.209121 2.349029 17 O 6.347446 2.809406 6.850428 5.010435 2.942381 18 H 4.615537 2.111858 6.008949 4.923561 2.681917 19 H 4.875234 1.792944 4.770891 2.453171 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660340 0.000000 13 H 4.591051 2.495358 0.000000 14 H 1.083782 2.462804 4.774946 0.000000 15 O 2.077373 3.949464 5.467986 2.489805 0.000000 16 S 3.102455 4.963838 5.993272 3.796356 1.453942 17 O 4.146751 6.299012 7.357880 4.849134 2.598279 18 H 1.083915 3.719287 5.570522 1.811202 2.207247 19 H 3.962550 5.590370 5.935101 5.024585 3.730571 16 17 18 19 16 S 0.000000 17 O 1.427874 0.000000 18 H 2.985901 3.691617 0.000000 19 H 2.810914 3.058302 3.710854 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718764 -1.139515 -0.451125 2 6 0 1.565634 -1.555279 0.124589 3 6 0 0.584633 -0.606454 0.646311 4 6 0 0.885360 0.815443 0.513812 5 6 0 2.130388 1.197414 -0.143327 6 6 0 3.010567 0.271677 -0.592866 7 1 0 -1.247192 -0.468962 1.789120 8 1 0 3.457876 -1.848836 -0.823990 9 1 0 1.337063 -2.614437 0.236021 10 6 0 -0.631599 -1.044456 1.105570 11 6 0 -0.042961 1.765644 0.851049 12 1 0 2.327777 2.264931 -0.247915 13 1 0 3.947555 0.553098 -1.068135 14 1 0 0.066483 2.805133 0.564570 15 8 0 -1.459237 1.186463 -0.554010 16 16 0 -1.983960 -0.168577 -0.603784 17 8 0 -3.255013 -0.651150 -0.167465 18 1 0 -0.867314 1.592630 1.533236 19 1 0 -0.889598 -2.095672 1.125353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114116 0.6908525 0.5919406 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 337.3166139850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000378 -0.000001 -0.000106 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778388635E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002218 0.000002858 -0.000000901 2 6 -0.000002815 0.000000563 0.000001886 3 6 0.000007740 0.000003956 -0.000003497 4 6 0.000009416 -0.000011993 -0.000002913 5 6 -0.000003770 0.000001302 0.000003174 6 6 0.000000993 -0.000003983 -0.000000695 7 1 0.000000449 -0.000000488 -0.000000591 8 1 -0.000000059 0.000000029 -0.000000039 9 1 -0.000000079 0.000000021 -0.000000217 10 6 -0.000010851 0.000003084 -0.000001941 11 6 -0.000017556 0.000002869 -0.000012451 12 1 0.000000018 -0.000000046 -0.000000025 13 1 -0.000000069 -0.000000001 -0.000000096 14 1 0.000001405 0.000001048 0.000002693 15 8 0.000009006 0.000015851 0.000008246 16 16 0.000003281 -0.000015343 0.000004562 17 8 0.000000372 -0.000000355 0.000000867 18 1 0.000000779 -0.000000373 0.000002682 19 1 -0.000000477 0.000001002 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017556 RMS 0.000005444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000030268 RMS 0.000006334 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08310 0.00563 0.00763 0.00896 0.01121 Eigenvalues --- 0.01644 0.01916 0.02261 0.02282 0.02455 Eigenvalues --- 0.02620 0.02782 0.03045 0.03268 0.04493 Eigenvalues --- 0.04948 0.06452 0.07145 0.07902 0.08536 Eigenvalues --- 0.10276 0.10754 0.10946 0.11141 0.11230 Eigenvalues --- 0.11489 0.14280 0.14860 0.15056 0.16496 Eigenvalues --- 0.20452 0.24172 0.25844 0.26252 0.26389 Eigenvalues --- 0.26649 0.27408 0.27507 0.28028 0.28066 Eigenvalues --- 0.29604 0.40675 0.41717 0.42581 0.45647 Eigenvalues --- 0.49698 0.62526 0.63582 0.66660 0.70766 Eigenvalues --- 0.89366 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.73704 -0.28067 -0.23883 0.21710 0.16907 A29 R7 R9 R6 D30 1 -0.16294 0.15920 0.14073 -0.13602 0.13252 RFO step: Lambda0=1.247973439D-08 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010181 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75784 R7 2.59243 0.00001 0.00000 -0.00002 -0.00002 2.59241 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92567 -0.00002 0.00000 0.00027 0.00027 3.92594 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00001 0.00001 2.10302 A9 2.12253 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00002 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13120 0.00000 0.00000 0.00001 0.00001 2.13121 A23 1.67304 -0.00002 0.00000 0.00003 0.00003 1.67306 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72893 0.00002 0.00000 0.00007 0.00007 1.72900 A26 1.97824 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 1.43304 0.00000 0.00000 -0.00013 -0.00013 1.43291 A28 2.12827 -0.00003 0.00000 -0.00001 -0.00001 2.12825 A29 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 D1 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D2 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D3 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00485 0.00000 0.00000 0.00000 0.00000 0.00485 D6 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13480 D7 -3.13759 0.00000 0.00000 0.00000 0.00000 -3.13759 D8 0.00595 0.00000 0.00000 0.00000 0.00000 0.00595 D9 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D10 3.02979 0.00000 0.00000 0.00002 0.00002 3.02981 D11 3.13209 0.00000 0.00000 0.00001 0.00001 3.13210 D12 -0.13134 0.00000 0.00000 0.00003 0.00003 -0.13131 D13 0.01410 0.00000 0.00000 -0.00001 -0.00001 0.01409 D14 3.02247 0.00000 0.00000 0.00003 0.00003 3.02250 D15 -3.00421 0.00000 0.00000 -0.00003 -0.00003 -3.00424 D16 0.00416 0.00000 0.00000 0.00001 0.00001 0.00417 D17 2.77208 0.00000 0.00000 0.00013 0.00013 2.77221 D18 0.03360 0.00000 0.00000 -0.00002 -0.00002 0.03359 D19 -0.49643 0.00000 0.00000 0.00015 0.00015 -0.49627 D20 3.04828 0.00000 0.00000 0.00001 0.00001 3.04829 D21 -0.02956 0.00000 0.00000 0.00001 0.00001 -0.02955 D22 3.12320 0.00000 0.00000 0.00001 0.00001 3.12321 D23 -3.03850 0.00000 0.00000 -0.00003 -0.00003 -3.03853 D24 0.11426 0.00000 0.00000 -0.00003 -0.00003 0.11423 D25 -2.90368 0.00001 0.00000 -0.00009 -0.00009 -2.90377 D26 -1.07889 0.00001 0.00000 0.00002 0.00002 -1.07888 D27 0.39445 0.00000 0.00000 -0.00012 -0.00012 0.39433 D28 0.10159 0.00000 0.00000 -0.00005 -0.00005 0.10154 D29 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D30 -2.88347 0.00000 0.00000 -0.00008 -0.00008 -2.88355 D31 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D32 -3.12317 0.00000 0.00000 -0.00001 -0.00001 -3.12318 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98869 0.00000 0.00000 -0.00026 -0.00026 0.98842 D36 -3.13242 0.00000 0.00000 -0.00023 -0.00023 -3.13265 D37 -1.16858 0.00000 0.00000 -0.00026 -0.00026 -1.16884 D38 1.82020 0.00000 0.00000 0.00025 0.00025 1.82044 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy= 1.910607D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5122 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4941 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6118 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9026 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4922 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3091 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1828 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9923 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8314 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6099 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1086 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8579 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0099 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.0602 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3447 -DE/DX = 0.0 ! ! A27 A(15,11,18) 82.1072 -DE/DX = 0.0 ! ! A28 A(11,15,16) 121.9406 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7392 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1536 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9853 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2777 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6109 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7704 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.341 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.575 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5941 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4556 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5253 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8077 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1745 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1285 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2383 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8287 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9254 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4431 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6537 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6938 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.946 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0932 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5466 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3684 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.8161 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.6003 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8206 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3729 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2108 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1713 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9446 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.496 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3881 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 56.6476 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -179.4743 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) -66.9548 -DE/DX = 0.0 ! ! D38 D(11,15,16,17) 104.2896 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737823 -1.096322 -0.470946 2 6 0 1.590693 -1.542925 0.093547 3 6 0 0.593653 -0.621490 0.633637 4 6 0 0.871517 0.807596 0.532213 5 6 0 2.111206 1.223650 -0.114238 6 6 0 3.006952 0.322117 -0.581855 7 1 0 -1.241916 -0.538173 1.775673 8 1 0 3.488899 -1.785443 -0.857535 9 1 0 1.379133 -2.607785 0.181820 10 6 0 -0.616032 -1.088842 1.081107 11 6 0 -0.072588 1.735217 0.887988 12 1 0 2.291443 2.296216 -0.195547 13 1 0 3.939990 0.628777 -1.049214 14 1 0 0.020448 2.782247 0.624064 15 8 0 -1.477134 1.163518 -0.531831 16 16 0 -1.979768 -0.198444 -0.611628 17 8 0 -3.243509 -0.710744 -0.188152 18 1 0 -0.895080 1.534304 1.564754 19 1 0 -0.857004 -2.144273 1.077866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458258 1.461105 0.000000 4 C 2.848567 2.496916 1.459377 0.000000 5 C 2.429436 2.822773 2.503363 1.458708 0.000000 6 C 1.447999 2.437282 2.862137 2.457015 1.354175 7 H 4.604036 3.444233 2.163447 2.797121 4.233109 8 H 1.090162 2.136951 3.458443 3.937758 3.391927 9 H 2.134634 1.089255 2.183228 3.470631 3.911966 10 C 3.695574 2.459898 1.371855 2.471956 3.770186 11 C 4.214585 3.760832 2.462243 1.370544 2.456647 12 H 3.432844 3.913263 3.476067 2.182158 1.090639 13 H 2.180726 3.397262 3.948813 3.456649 2.138342 14 H 4.860707 4.631871 3.451678 2.152209 2.710274 15 O 4.782933 4.138537 2.971991 2.602889 3.613058 16 S 4.804336 3.879831 2.890008 3.232694 4.359566 17 O 6.000414 4.913388 3.925190 4.444965 5.693884 18 H 4.925673 4.220528 2.780423 2.171430 3.457351 19 H 4.052135 2.705868 2.149561 3.463964 4.644813 6 7 8 9 10 6 C 0.000000 7 H 4.934665 0.000000 8 H 2.179468 5.556084 0.000000 9 H 3.437633 3.700480 2.491509 0.000000 10 C 4.228743 1.085075 4.592825 2.663942 0.000000 11 C 3.693354 2.706218 5.303403 4.633339 2.882350 12 H 2.135007 4.940050 4.304889 5.002393 4.641323 13 H 1.087669 6.016137 2.463469 4.306828 5.314680 14 H 4.052862 3.734295 5.923603 5.576204 3.949599 15 O 4.562619 2.876744 5.784802 4.784379 2.901067 16 S 5.013905 2.521715 5.699592 4.209121 2.349029 17 O 6.347446 2.809406 6.850428 5.010435 2.942381 18 H 4.615537 2.111858 6.008949 4.923561 2.681917 19 H 4.875234 1.792944 4.770891 2.453171 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660340 0.000000 13 H 4.591051 2.495358 0.000000 14 H 1.083782 2.462804 4.774946 0.000000 15 O 2.077373 3.949464 5.467986 2.489805 0.000000 16 S 3.102455 4.963838 5.993272 3.796356 1.453942 17 O 4.146751 6.299012 7.357880 4.849134 2.598279 18 H 1.083915 3.719287 5.570522 1.811202 2.207247 19 H 3.962550 5.590370 5.935101 5.024585 3.730571 16 17 18 19 16 S 0.000000 17 O 1.427874 0.000000 18 H 2.985901 3.691617 0.000000 19 H 2.810914 3.058302 3.710854 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718764 -1.139515 -0.451125 2 6 0 1.565634 -1.555279 0.124589 3 6 0 0.584633 -0.606454 0.646311 4 6 0 0.885360 0.815443 0.513812 5 6 0 2.130388 1.197414 -0.143327 6 6 0 3.010567 0.271677 -0.592866 7 1 0 -1.247192 -0.468962 1.789120 8 1 0 3.457876 -1.848836 -0.823990 9 1 0 1.337063 -2.614437 0.236021 10 6 0 -0.631599 -1.044456 1.105570 11 6 0 -0.042961 1.765644 0.851049 12 1 0 2.327777 2.264931 -0.247915 13 1 0 3.947555 0.553098 -1.068135 14 1 0 0.066483 2.805133 0.564570 15 8 0 -1.459237 1.186463 -0.554010 16 16 0 -1.983960 -0.168577 -0.603784 17 8 0 -3.255013 -0.651150 -0.167465 18 1 0 -0.867314 1.592630 1.533236 19 1 0 -0.889598 -2.095672 1.125353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114116 0.6908525 0.5919406 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795473 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142578 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543481 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089112 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856680 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852236 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638802 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801847 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633190 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852410 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.055096 2 C -0.259802 3 C 0.204527 4 C -0.142578 5 C -0.069767 6 C -0.221148 7 H 0.178584 8 H 0.141272 9 H 0.160587 10 C -0.543481 11 C -0.089112 12 H 0.143320 13 H 0.154487 14 H 0.147764 15 O -0.638802 16 S 1.198153 17 O -0.633190 18 H 0.147590 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086176 2 C -0.099215 3 C 0.204527 4 C -0.142578 5 C 0.073553 6 C -0.066662 10 C -0.188204 11 C 0.206242 15 O -0.638802 16 S 1.198153 17 O -0.633190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9002 N-N= 3.373166139850D+02 E-N=-6.031500151051D+02 KE=-3.430473038452D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|WL5015|06-Feb-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,2.7378232035,-1.0963221466,-0.47094572 63|C,1.5906927245,-1.5429248956,0.0935473073|C,0.5936532287,-0.6214899 028,0.6336367351|C,0.8715166945,0.807596213,0.5322131858|C,2.111206470 3,1.223650283,-0.1142375398|C,3.0069524917,0.3221170717,-0.5818548784| H,-1.2419156944,-0.5381734381,1.7756727203|H,3.4888988244,-1.785442524 7,-0.8575349019|H,1.3791331074,-2.6077847008,0.1818196947|C,-0.6160323 516,-1.0888424143,1.0811067966|C,-0.0725881575,1.7352172311,0.88798847 67|H,2.2914425029,2.2962160364,-0.1955471397|H,3.9399902036,0.62877709 59,-1.0492143554|H,0.0204479883,2.7822473306,0.6240637093|O,-1.4771343 247,1.1635176924,-0.531831038|S,-1.9797676253,-0.198443829,-0.61162819 25|O,-3.2435085978,-0.7107444627,-0.1881517103|H,-0.8950800685,1.53430 4072,1.5647542748|H,-0.8570036198,-2.1442727116,1.0778655819||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.656e-009|RMSF=5.444e-0 06|Dipole=1.1061781,0.2407497,-0.1427788|PG=C01 [X(C8H8O2S1)]||@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:29:06 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-ts1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7378232035,-1.0963221466,-0.4709457263 C,0,1.5906927245,-1.5429248956,0.0935473073 C,0,0.5936532287,-0.6214899028,0.6336367351 C,0,0.8715166945,0.807596213,0.5322131858 C,0,2.1112064703,1.223650283,-0.1142375398 C,0,3.0069524917,0.3221170717,-0.5818548784 H,0,-1.2419156944,-0.5381734381,1.7756727203 H,0,3.4888988244,-1.7854425247,-0.8575349019 H,0,1.3791331074,-2.6077847008,0.1818196947 C,0,-0.6160323516,-1.0888424143,1.0811067966 C,0,-0.0725881575,1.7352172311,0.8879884767 H,0,2.2914425029,2.2962160364,-0.1955471397 H,0,3.9399902036,0.6287770959,-1.0492143554 H,0,0.0204479883,2.7822473306,0.6240637093 O,0,-1.4771343247,1.1635176924,-0.531831038 S,0,-1.9797676253,-0.198443829,-0.6116281925 O,0,-3.2435085978,-0.7107444627,-0.1881517103 H,0,-0.8950800685,1.534304072,1.5647542748 H,0,-0.8570036198,-2.1442727116,1.0778655819 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0774 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6095 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0023 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5122 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4941 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6118 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1584 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9026 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4922 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3091 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1828 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9394 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9923 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8314 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6099 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1086 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8579 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0099 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 99.0602 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3447 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 82.1072 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 121.9406 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7392 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1536 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9853 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8965 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0647 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2777 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6109 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7704 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.341 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.575 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5941 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4556 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5253 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8077 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1745 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1285 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2383 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8287 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9254 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4431 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6537 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6938 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.946 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0932 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5466 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3684 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -61.8161 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.6003 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8206 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 110.3729 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2108 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1713 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9446 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.496 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3881 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 56.6476 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) -179.4743 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,16) -66.9548 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) 104.2896 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737823 -1.096322 -0.470946 2 6 0 1.590693 -1.542925 0.093547 3 6 0 0.593653 -0.621490 0.633637 4 6 0 0.871517 0.807596 0.532213 5 6 0 2.111206 1.223650 -0.114238 6 6 0 3.006952 0.322117 -0.581855 7 1 0 -1.241916 -0.538173 1.775673 8 1 0 3.488899 -1.785443 -0.857535 9 1 0 1.379133 -2.607785 0.181820 10 6 0 -0.616032 -1.088842 1.081107 11 6 0 -0.072588 1.735217 0.887988 12 1 0 2.291443 2.296216 -0.195547 13 1 0 3.939990 0.628777 -1.049214 14 1 0 0.020448 2.782247 0.624064 15 8 0 -1.477134 1.163518 -0.531831 16 16 0 -1.979768 -0.198444 -0.611628 17 8 0 -3.243509 -0.710744 -0.188152 18 1 0 -0.895080 1.534304 1.564754 19 1 0 -0.857004 -2.144273 1.077866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458258 1.461105 0.000000 4 C 2.848567 2.496916 1.459377 0.000000 5 C 2.429436 2.822773 2.503363 1.458708 0.000000 6 C 1.447999 2.437282 2.862137 2.457015 1.354175 7 H 4.604036 3.444233 2.163447 2.797121 4.233109 8 H 1.090162 2.136951 3.458443 3.937758 3.391927 9 H 2.134634 1.089255 2.183228 3.470631 3.911966 10 C 3.695574 2.459898 1.371855 2.471956 3.770186 11 C 4.214585 3.760832 2.462243 1.370544 2.456647 12 H 3.432844 3.913263 3.476067 2.182158 1.090639 13 H 2.180726 3.397262 3.948813 3.456649 2.138342 14 H 4.860707 4.631871 3.451678 2.152209 2.710274 15 O 4.782933 4.138537 2.971991 2.602889 3.613058 16 S 4.804336 3.879831 2.890008 3.232694 4.359566 17 O 6.000414 4.913388 3.925190 4.444965 5.693884 18 H 4.925673 4.220528 2.780423 2.171430 3.457351 19 H 4.052135 2.705868 2.149561 3.463964 4.644813 6 7 8 9 10 6 C 0.000000 7 H 4.934665 0.000000 8 H 2.179468 5.556084 0.000000 9 H 3.437633 3.700480 2.491509 0.000000 10 C 4.228743 1.085075 4.592825 2.663942 0.000000 11 C 3.693354 2.706218 5.303403 4.633339 2.882350 12 H 2.135007 4.940050 4.304889 5.002393 4.641323 13 H 1.087669 6.016137 2.463469 4.306828 5.314680 14 H 4.052862 3.734295 5.923603 5.576204 3.949599 15 O 4.562619 2.876744 5.784802 4.784379 2.901067 16 S 5.013905 2.521715 5.699592 4.209121 2.349029 17 O 6.347446 2.809406 6.850428 5.010435 2.942381 18 H 4.615537 2.111858 6.008949 4.923561 2.681917 19 H 4.875234 1.792944 4.770891 2.453171 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660340 0.000000 13 H 4.591051 2.495358 0.000000 14 H 1.083782 2.462804 4.774946 0.000000 15 O 2.077373 3.949464 5.467986 2.489805 0.000000 16 S 3.102455 4.963838 5.993272 3.796356 1.453942 17 O 4.146751 6.299012 7.357880 4.849134 2.598279 18 H 1.083915 3.719287 5.570522 1.811202 2.207247 19 H 3.962550 5.590370 5.935101 5.024585 3.730571 16 17 18 19 16 S 0.000000 17 O 1.427874 0.000000 18 H 2.985901 3.691617 0.000000 19 H 2.810914 3.058302 3.710854 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718764 -1.139515 -0.451125 2 6 0 1.565634 -1.555279 0.124589 3 6 0 0.584633 -0.606454 0.646311 4 6 0 0.885360 0.815443 0.513812 5 6 0 2.130388 1.197414 -0.143327 6 6 0 3.010567 0.271677 -0.592866 7 1 0 -1.247192 -0.468962 1.789120 8 1 0 3.457876 -1.848836 -0.823990 9 1 0 1.337063 -2.614437 0.236021 10 6 0 -0.631599 -1.044456 1.105570 11 6 0 -0.042961 1.765644 0.851049 12 1 0 2.327777 2.264931 -0.247915 13 1 0 3.947555 0.553098 -1.068135 14 1 0 0.066483 2.805133 0.564570 15 8 0 -1.459237 1.186463 -0.554010 16 16 0 -1.983960 -0.168577 -0.603784 17 8 0 -3.255013 -0.651150 -0.167465 18 1 0 -0.867314 1.592630 1.533236 19 1 0 -0.889598 -2.095672 1.125353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114116 0.6908525 0.5919406 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 337.3166139850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-ts1.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) = -0.372778388635E-02 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 0.9999 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795473 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142578 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543481 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089112 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856680 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852236 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638802 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801846 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633190 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852410 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.055096 2 C -0.259802 3 C 0.204527 4 C -0.142578 5 C -0.069767 6 C -0.221148 7 H 0.178584 8 H 0.141272 9 H 0.160587 10 C -0.543481 11 C -0.089112 12 H 0.143320 13 H 0.154487 14 H 0.147764 15 O -0.638802 16 S 1.198154 17 O -0.633190 18 H 0.147590 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086176 2 C -0.099215 3 C 0.204527 4 C -0.142578 5 C 0.073553 6 C -0.066662 10 C -0.188204 11 C 0.206242 15 O -0.638802 16 S 1.198154 17 O -0.633190 APT charges: 1 1 C 0.118609 2 C -0.407815 3 C 0.488969 4 C -0.430194 5 C 0.039206 6 C -0.439015 7 H 0.186820 8 H 0.172897 9 H 0.183925 10 C -0.885607 11 C 0.039459 12 H 0.161254 13 H 0.201006 14 H 0.185729 15 O -0.536318 16 S 1.399858 17 O -0.835928 18 H 0.129412 19 H 0.227715 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291505 2 C -0.223890 3 C 0.488969 4 C -0.430194 5 C 0.200460 6 C -0.238009 10 C -0.471071 11 C 0.354600 15 O -0.536318 16 S 1.399858 17 O -0.835928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9002 N-N= 3.373166139850D+02 E-N=-6.031500151083D+02 KE=-3.430473038436D+01 Exact polarizability: 159.981 11.121 117.252 -17.450 0.061 47.191 Approx polarizability: 127.273 14.941 106.596 -18.807 -1.835 37.928 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 --- -351.8199 -1.4143 -0.4688 -0.1166 0.3653 0.5339 Low frequencies --- 1.2777 66.1110 96.0163 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2716697 37.4189528 41.2720559 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 -- -351.8199 66.1110 96.0163 Red. masses -- 7.2557 7.5123 5.8483 Frc consts -- 0.5291 0.0193 0.0318 IR Inten -- 33.3670 3.0376 0.9190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 16 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7870 158.3590 218.3092 Red. masses -- 4.9988 13.1316 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9392 6.9539 38.8532 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.14 0.22 0.13 0.33 15 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 16 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2862 291.8224 304.0096 Red. masses -- 3.7029 10.5479 10.8847 Frc consts -- 0.1249 0.5292 0.5927 IR Inten -- 8.2990 42.1446 109.5320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 2 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 3 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 4 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 5 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 6 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 7 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 8 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 9 1 0.22 0.00 0.38 -0.04 0.00 -0.04 -0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 0.06 0.19 0.05 0.12 0.18 11 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 12 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 13 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 14 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 15 8 -0.05 0.03 -0.01 -0.26 0.00 0.39 0.47 -0.19 0.20 16 16 -0.08 0.04 -0.04 0.08 -0.16 -0.30 -0.25 0.13 -0.20 17 8 -0.02 -0.06 0.03 0.00 0.31 0.11 0.01 -0.22 0.09 18 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.14 0.24 19 1 0.00 0.00 -0.16 0.11 0.08 0.43 -0.03 0.15 0.34 10 11 12 A A A Frequencies -- 348.0493 419.6488 436.5644 Red. masses -- 2.7380 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6254 4.4571 8.3231 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 8 -0.05 0.04 -0.10 0.01 0.00 -0.03 -0.02 0.01 0.00 16 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2757 489.4016 558.2167 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6055 0.5125 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.08 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 16 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5807 712.7008 747.5113 Red. masses -- 1.4248 1.7225 1.1258 Frc consts -- 0.4203 0.5155 0.3706 IR Inten -- 21.3436 0.7304 7.5429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.10 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7914 822.3797 855.4527 Red. masses -- 1.2854 5.2312 2.8849 Frc consts -- 0.5016 2.0845 1.2439 IR Inten -- 51.6955 5.3826 28.6786 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3354 897.8420 945.4784 Red. masses -- 4.4583 1.6001 1.5382 Frc consts -- 2.0963 0.7600 0.8101 IR Inten -- 84.3385 16.2802 6.3013 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.08 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 16 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6363 962.5820 985.6935 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0119 1.4697 3.7765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5376 1058.0324 1106.3709 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4861 19.8794 4.0104 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 16 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9203 1178.5230 1194.4451 Red. masses -- 1.3701 11.5423 1.0587 Frc consts -- 1.0992 9.4454 0.8900 IR Inten -- 11.9943 266.7729 1.8199 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.07 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 16 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4445 1301.9205 1322.5806 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0048 27.1109 23.0331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6746 1382.1715 1448.0913 Red. masses -- 1.9050 1.9546 6.5204 Frc consts -- 2.0750 2.2001 8.0560 IR Inten -- 7.2003 14.5442 16.7470 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.6694 1651.0573 1658.7782 Red. masses -- 8.3344 9.6258 9.8552 Frc consts -- 12.1450 15.4601 15.9769 IR Inten -- 140.3660 98.5077 18.0717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2671 2707.7571 2709.9238 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6942 34.7756 63.6539 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8975 2746.8367 2756.4951 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5686 50.1964 71.8079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2190 2765.5645 2776.0025 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7895 IR Inten -- 225.1224 209.5083 111.9639 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.70 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 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 -- 897.251072612.339243048.85530 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01141 0.69085 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.1 (Joules/Mol) 82.76795 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.15 155.08 227.84 314.10 (Kelvin) 344.28 419.87 437.40 500.76 603.78 628.12 644.97 704.14 803.15 1018.05 1025.42 1075.50 1170.86 1183.22 1230.80 1285.31 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.27 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.72 2375.50 2386.61 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.77 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856312D-44 -44.067368 -101.468864 Total V=0 0.399840D+17 16.601887 38.227257 Vib (Bot) 0.104528D-57 -57.980769 -133.505653 Vib (Bot) 1 0.312124D+01 0.494328 1.138232 Vib (Bot) 2 0.213904D+01 0.330219 0.760357 Vib (Bot) 3 0.190104D+01 0.278991 0.642400 Vib (Bot) 4 0.127727D+01 0.106283 0.244725 Vib (Bot) 5 0.906711D+00 -0.042531 -0.097931 Vib (Bot) 6 0.819707D+00 -0.086341 -0.198808 Vib (Bot) 7 0.654654D+00 -0.183988 -0.423648 Vib (Bot) 8 0.624143D+00 -0.204716 -0.471376 Vib (Bot) 9 0.530766D+00 -0.275097 -0.633434 Vib (Bot) 10 0.418532D+00 -0.378271 -0.871001 Vib (Bot) 11 0.397061D+00 -0.401142 -0.923664 Vib (Bot) 12 0.383084D+00 -0.416706 -0.959502 Vib (Bot) 13 0.338970D+00 -0.469839 -1.081843 Vib (Bot) 14 0.278910D+00 -0.554536 -1.276866 Vib (V=0) 0.488074D+03 2.688486 6.190468 Vib (V=0) 1 0.366104D+01 0.563604 1.297747 Vib (V=0) 2 0.269670D+01 0.430833 0.992029 Vib (V=0) 3 0.246569D+01 0.391939 0.902472 Vib (V=0) 4 0.187165D+01 0.272224 0.626819 Vib (V=0) 5 0.153543D+01 0.186231 0.428814 Vib (V=0) 6 0.146017D+01 0.164402 0.378550 Vib (V=0) 7 0.132376D+01 0.121808 0.280472 Vib (V=0) 8 0.129972D+01 0.113850 0.262150 Vib (V=0) 9 0.122919D+01 0.089618 0.206352 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129695 Vib (V=0) 12 0.112988D+01 0.053034 0.122114 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956944D+06 5.980887 13.771500 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002219 0.000002860 -0.000000901 2 6 -0.000002817 0.000000564 0.000001886 3 6 0.000007743 0.000003956 -0.000003497 4 6 0.000009418 -0.000011995 -0.000002913 5 6 -0.000003772 0.000001302 0.000003174 6 6 0.000000994 -0.000003985 -0.000000695 7 1 0.000000449 -0.000000488 -0.000000591 8 1 -0.000000058 0.000000029 -0.000000040 9 1 -0.000000079 0.000000021 -0.000000217 10 6 -0.000010854 0.000003084 -0.000001942 11 6 -0.000017558 0.000002869 -0.000012452 12 1 0.000000018 -0.000000046 -0.000000025 13 1 -0.000000069 -0.000000001 -0.000000096 14 1 0.000001405 0.000001048 0.000002692 15 8 0.000009007 0.000015853 0.000008247 16 16 0.000003282 -0.000015344 0.000004562 17 8 0.000000372 -0.000000356 0.000000867 18 1 0.000000779 -0.000000373 0.000002682 19 1 -0.000000477 0.000001002 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017558 RMS 0.000005445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030274 RMS 0.000006335 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04921 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31120 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64519 0.67271 0.71104 Eigenvalues --- 0.96928 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74601 -0.32283 -0.27504 0.21018 0.16790 D30 A29 R7 R6 R9 1 0.16629 -0.15395 0.12898 -0.11372 0.11291 Angle between quadratic step and forces= 97.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011110 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 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.59243 0.00001 0.00000 -0.00003 -0.00003 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92567 -0.00002 0.00000 0.00036 0.00036 3.92602 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00001 0.00001 2.10303 A9 2.12253 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 -0.00001 -0.00001 2.06225 A11 2.11015 -0.00002 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13120 0.00000 0.00000 0.00002 0.00002 2.13122 A23 1.67304 -0.00002 0.00000 0.00001 0.00001 1.67305 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72893 0.00002 0.00000 0.00010 0.00010 1.72903 A26 1.97824 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 1.43304 0.00000 0.00000 -0.00015 -0.00015 1.43289 A28 2.12827 -0.00003 0.00000 -0.00003 -0.00003 2.12823 A29 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 D1 -0.02013 0.00000 0.00000 0.00001 0.00001 -0.02013 D2 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D3 3.12233 0.00000 0.00000 0.00001 0.00001 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00485 0.00000 0.00000 0.00000 0.00000 0.00484 D6 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D7 -3.13759 0.00000 0.00000 0.00000 0.00000 -3.13759 D8 0.00595 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01004 0.00000 0.00000 0.00001 0.00001 0.01004 D10 3.02979 0.00000 0.00000 0.00004 0.00004 3.02983 D11 3.13209 0.00000 0.00000 0.00001 0.00001 3.13211 D12 -0.13134 0.00000 0.00000 0.00004 0.00004 -0.13130 D13 0.01410 0.00000 0.00000 -0.00003 -0.00003 0.01407 D14 3.02247 0.00000 0.00000 0.00002 0.00002 3.02249 D15 -3.00421 0.00000 0.00000 -0.00006 -0.00006 -3.00427 D16 0.00416 0.00000 0.00000 -0.00001 -0.00001 0.00415 D17 2.77208 0.00000 0.00000 0.00017 0.00017 2.77225 D18 0.03360 0.00000 0.00000 -0.00002 -0.00002 0.03359 D19 -0.49643 0.00000 0.00000 0.00020 0.00020 -0.49622 D20 3.04828 0.00000 0.00000 0.00001 0.00001 3.04830 D21 -0.02956 0.00000 0.00000 0.00003 0.00003 -0.02953 D22 3.12320 0.00000 0.00000 0.00002 0.00002 3.12322 D23 -3.03850 0.00000 0.00000 -0.00002 -0.00002 -3.03852 D24 0.11426 0.00000 0.00000 -0.00003 -0.00003 0.11423 D25 -2.90368 0.00001 0.00000 -0.00013 -0.00013 -2.90380 D26 -1.07889 0.00001 0.00000 0.00001 0.00001 -1.07889 D27 0.39445 0.00000 0.00000 -0.00017 -0.00017 0.39428 D28 0.10159 0.00000 0.00000 -0.00008 -0.00008 0.10151 D29 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D30 -2.88347 0.00000 0.00000 -0.00012 -0.00012 -2.88359 D31 0.02044 0.00000 0.00000 -0.00002 -0.00002 0.02043 D32 -3.12317 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D33 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98869 0.00000 0.00000 -0.00023 -0.00023 0.98845 D36 -3.13242 0.00000 0.00000 -0.00019 -0.00019 -3.13261 D37 -1.16858 0.00000 0.00000 -0.00022 -0.00022 -1.16881 D38 1.82020 0.00000 0.00000 0.00022 0.00022 1.82041 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000547 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy= 2.583151D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5122 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4941 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6118 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9026 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4922 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3091 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1828 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9923 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8314 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6099 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1086 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8579 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0099 -DE/DX = 0.0 ! ! A25 A(14,11,15) 99.0602 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3447 -DE/DX = 0.0 ! ! A27 A(15,11,18) 82.1072 -DE/DX = 0.0 ! ! A28 A(11,15,16) 121.9406 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.7392 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1536 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9853 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2777 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6109 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7704 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.341 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.575 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5941 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4556 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5253 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8077 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1745 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1285 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2383 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8287 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9254 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4431 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6537 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6938 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.946 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0932 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5466 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3684 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -61.8161 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.6003 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8206 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 110.3729 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2108 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1713 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9446 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.496 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3881 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 56.6476 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) -179.4743 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) -66.9548 -DE/DX = 0.0 ! ! D38 D(11,15,16,17) 104.2896 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|WL5015|06-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.7378232035,-1.0963221466,-0.4709457263|C,1 .5906927245,-1.5429248956,0.0935473073|C,0.5936532287,-0.6214899028,0. 6336367351|C,0.8715166945,0.807596213,0.5322131858|C,2.1112064703,1.22 3650283,-0.1142375398|C,3.0069524917,0.3221170717,-0.5818548784|H,-1.2 419156944,-0.5381734381,1.7756727203|H,3.4888988244,-1.7854425247,-0.8 575349019|H,1.3791331074,-2.6077847008,0.1818196947|C,-0.6160323516,-1 .0888424143,1.0811067966|C,-0.0725881575,1.7352172311,0.8879884767|H,2 .2914425029,2.2962160364,-0.1955471397|H,3.9399902036,0.6287770959,-1. 0492143554|H,0.0204479883,2.7822473306,0.6240637093|O,-1.4771343247,1. 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Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:29:25 2018.