Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10088. 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 08-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\AltReactoin\2Exo_ TS_PM6.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; ---------- Exo_TS_PM6 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.05982 1.67107 1.13122 C 0.77525 1.57608 0.0522 C 1.56681 0.34698 -0.1994 C 1.03942 -0.9046 0.40822 C -0.17252 -0.75322 1.23914 C -0.54624 0.46613 1.73724 H 3.0752 1.31222 -1.36265 H -0.47045 2.62416 1.45278 H 1.01042 2.44552 -0.56371 C 2.69851 0.40261 -0.91698 C 1.61798 -2.10412 0.24262 H -0.6081 -1.67284 1.63571 H -1.30236 0.54786 2.5204 H 2.51121 -2.26144 -0.34313 H 1.24456 -3.01199 0.69144 H 3.32816 -0.45432 -1.10925 O -0.69086 0.80193 -1.2171 S -1.41503 -0.36919 -0.77796 O -2.76721 -0.5304 -0.36287 Add virtual bond connecting atoms O17 and C2 Dist= 3.95D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3677 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4338 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0865 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4834 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.088 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4879 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3412 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4772 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.342 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3692 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0921 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0797 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0794 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4453 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4236 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.8309 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6803 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.9408 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1407 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.438 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.395 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.7094 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 87.9585 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.9481 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.0122 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.4405 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.5371 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.7412 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.2754 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.9779 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.3221 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.4348 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.5939 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.1366 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 118.3782 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.1128 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.3446 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.6397 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 113.0157 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.6317 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.4582 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 112.9066 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 117.8754 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 131.0168 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -22.4529 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.5341 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 67.8161 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 166.1295 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.8835 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -103.6016 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.1725 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -172.9 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 171.8285 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -1.244 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 23.2049 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -155.6748 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -166.3296 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 14.7907 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -70.6973 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 110.423 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) -53.4245 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) 67.657 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,18) -175.6974 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -2.7755 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 178.0711 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 176.0657 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -3.0877 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -1.6409 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) 178.3109 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.567 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) -0.4811 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -18.5292 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 176.0294 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 160.6453 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -4.7961 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) -0.0041 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,15) 179.2574 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) -179.1148 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,15) 0.1467 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 20.7304 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -166.3897 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -174.4279 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -1.548 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) 109.6978 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. 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 -0.059818 1.671071 1.131223 2 6 0 0.775245 1.576083 0.052195 3 6 0 1.566813 0.346984 -0.199399 4 6 0 1.039422 -0.904603 0.408220 5 6 0 -0.172519 -0.753215 1.239137 6 6 0 -0.546241 0.466133 1.737244 7 1 0 3.075201 1.312219 -1.362647 8 1 0 -0.470446 2.624157 1.452778 9 1 0 1.010415 2.445517 -0.563711 10 6 0 2.698508 0.402607 -0.916980 11 6 0 1.617980 -2.104117 0.242621 12 1 0 -0.608102 -1.672843 1.635712 13 1 0 -1.302360 0.547858 2.520396 14 1 0 2.511210 -2.261443 -0.343128 15 1 0 1.244555 -3.011993 0.691435 16 1 0 3.328155 -0.454324 -1.109248 17 8 0 -0.690856 0.801927 -1.217097 18 16 0 -1.415027 -0.369187 -0.777964 19 8 0 -2.767212 -0.530402 -0.362869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367719 0.000000 3 C 2.483886 1.483430 0.000000 4 C 2.892258 2.519989 1.487888 0.000000 5 C 2.429302 2.780776 2.510996 1.477208 0.000000 6 C 1.433787 2.411992 2.868759 2.481844 1.369156 7 H 4.022003 2.713153 2.135429 3.492086 4.645749 8 H 1.086456 2.147519 3.473562 3.977807 3.397211 9 H 2.148945 1.091128 2.201396 3.488380 3.857652 10 C 3.662308 2.452608 1.341175 2.493495 3.771944 11 C 4.225715 3.780256 2.491164 1.342008 2.454357 12 H 3.425914 3.869974 3.489640 2.193460 1.092117 13 H 2.176079 3.386105 3.958508 3.472013 2.147314 14 H 4.924283 4.230421 2.777847 2.138153 3.461317 15 H 4.881177 4.656106 3.490009 2.136208 2.722160 16 H 4.584253 3.462492 2.138281 2.782761 4.225987 17 O 2.582291 2.088031 2.517886 2.923656 2.953003 18 S 3.105518 3.044755 3.120738 2.778133 2.400000 19 O 3.795889 4.142289 4.424963 3.901931 3.057532 6 7 8 9 10 6 C 0.000000 7 H 4.841490 0.000000 8 H 2.178011 4.713747 0.000000 9 H 3.411090 2.487168 2.508204 0.000000 10 C 4.192533 1.080699 4.537985 2.673563 0.000000 11 C 3.677490 4.046199 5.308727 4.660309 2.965785 12 H 2.142278 5.609588 4.303095 4.941452 4.664483 13 H 1.091660 5.901297 2.478489 4.296714 5.276703 14 H 4.595174 3.758798 5.998720 4.945353 2.731584 15 H 4.049448 5.125361 5.940291 5.604875 4.044808 16 H 4.894967 1.802462 5.519999 3.752147 1.080626 17 O 2.976878 3.803258 3.239959 2.454104 3.425977 18 S 2.789054 4.830231 3.850786 3.721724 4.187620 19 O 3.215007 6.207141 4.303830 4.813200 5.572400 11 12 13 14 15 11 C 0.000000 12 H 2.661229 0.000000 13 H 4.555175 2.489211 0.000000 14 H 1.079682 3.740637 5.534913 0.000000 15 H 1.079407 2.473322 4.743882 1.799461 0.000000 16 H 2.733874 4.951133 5.968279 2.126033 3.758393 17 O 3.988307 3.777546 3.795700 4.516778 4.683406 18 S 3.640152 2.859454 3.425324 4.380074 4.027025 19 O 4.698202 3.156145 3.409055 5.555055 4.833645 16 17 18 19 16 H 0.000000 17 O 4.212155 0.000000 18 S 4.755499 1.445258 0.000000 19 O 6.141365 2.610759 1.423622 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059818 -1.671071 1.131223 2 6 0 -0.775245 -1.576083 0.052195 3 6 0 -1.566813 -0.346984 -0.199399 4 6 0 -1.039422 0.904603 0.408220 5 6 0 0.172519 0.753215 1.239137 6 6 0 0.546241 -0.466133 1.737244 7 1 0 -3.075201 -1.312219 -1.362647 8 1 0 0.470446 -2.624157 1.452778 9 1 0 -1.010415 -2.445517 -0.563711 10 6 0 -2.698508 -0.402607 -0.916980 11 6 0 -1.617980 2.104117 0.242621 12 1 0 0.608102 1.672843 1.635712 13 1 0 1.302360 -0.547858 2.520396 14 1 0 -2.511210 2.261443 -0.343128 15 1 0 -1.244555 3.011993 0.691435 16 1 0 -3.328155 0.454324 -1.109248 17 8 0 0.690856 -0.801927 -1.217097 18 16 0 1.415027 0.369187 -0.777964 19 8 0 2.767212 0.530402 -0.362869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5158699 0.9327515 0.8575991 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 346.5250099228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.403006768187E-02 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 1.0001 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=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=8.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.27D-05 Max=3.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.21D-06 Max=8.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.74D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.23D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.03D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.75D-08 Max=1.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.83D-09 Max=3.80D-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 -- -1.17563 -1.10905 -1.08070 -1.01807 -0.99480 Alpha occ. eigenvalues -- -0.90444 -0.84658 -0.77274 -0.74245 -0.72061 Alpha occ. eigenvalues -- -0.63475 -0.61029 -0.59997 -0.58057 -0.54397 Alpha occ. eigenvalues -- -0.54238 -0.52949 -0.52458 -0.51327 -0.49316 Alpha occ. eigenvalues -- -0.47584 -0.45533 -0.44098 -0.43604 -0.42855 Alpha occ. eigenvalues -- -0.40436 -0.38113 -0.34719 -0.31836 Alpha virt. eigenvalues -- -0.03298 -0.01286 0.01661 0.02712 0.04487 Alpha virt. eigenvalues -- 0.08355 0.10206 0.13414 0.13496 0.14905 Alpha virt. eigenvalues -- 0.16243 0.17561 0.18827 0.19453 0.20371 Alpha virt. eigenvalues -- 0.20931 0.21153 0.21319 0.21699 0.22102 Alpha virt. eigenvalues -- 0.22200 0.22606 0.23388 0.28383 0.29337 Alpha virt. eigenvalues -- 0.29841 0.30465 0.33551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.299546 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.953681 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.985490 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.914859 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.300248 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.034993 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841319 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833200 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851859 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.336441 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.391609 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831839 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.851479 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838092 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839666 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841248 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.616421 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.820661 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.617347 Mulliken charges: 1 1 C -0.299546 2 C 0.046319 3 C 0.014510 4 C 0.085141 5 C -0.300248 6 C -0.034993 7 H 0.158681 8 H 0.166800 9 H 0.148141 10 C -0.336441 11 C -0.391609 12 H 0.168161 13 H 0.148521 14 H 0.161908 15 H 0.160334 16 H 0.158752 17 O -0.616421 18 S 1.179339 19 O -0.617347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.132747 2 C 0.194459 3 C 0.014510 4 C 0.085141 5 C -0.132087 6 C 0.113528 10 C -0.019009 11 C -0.069367 17 O -0.616421 18 S 1.179339 19 O -0.617347 APT charges: 1 1 C -0.299546 2 C 0.046319 3 C 0.014510 4 C 0.085141 5 C -0.300248 6 C -0.034993 7 H 0.158681 8 H 0.166800 9 H 0.148141 10 C -0.336441 11 C -0.391609 12 H 0.168161 13 H 0.148521 14 H 0.161908 15 H 0.160334 16 H 0.158752 17 O -0.616421 18 S 1.179339 19 O -0.617347 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.132747 2 C 0.194459 3 C 0.014510 4 C 0.085141 5 C -0.132087 6 C 0.113528 10 C -0.019009 11 C -0.069367 17 O -0.616421 18 S 1.179339 19 O -0.617347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1463 Y= 0.5051 Z= 0.1933 Tot= 2.2133 N-N= 3.465250099228D+02 E-N=-6.212977222931D+02 KE=-3.449365865095D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.197 11.934 96.026 30.601 4.255 62.179 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 0.000010087 0.000002099 -0.000009052 2 6 0.006858694 0.003621937 0.005944397 3 6 -0.000001864 0.000008651 -0.000002259 4 6 0.000007456 0.000025031 -0.000013287 5 6 0.003315299 -0.001036361 0.005384165 6 6 -0.000012681 0.000005703 0.000013509 7 1 -0.000000840 0.000001197 0.000005473 8 1 -0.000014834 -0.000001217 -0.000007278 9 1 0.000010762 0.000001381 0.000003548 10 6 -0.000000865 -0.000006160 -0.000005051 11 6 -0.000002674 -0.000022147 0.000001517 12 1 -0.000006412 0.000001339 0.000000336 13 1 0.000005469 -0.000000627 0.000003751 14 1 0.000006282 0.000000391 0.000006587 15 1 -0.000003654 -0.000001725 -0.000008514 16 1 -0.000005573 -0.000000366 -0.000002078 17 8 -0.006861451 -0.003596049 -0.005953433 18 16 -0.003296609 0.000990698 -0.005367705 19 8 -0.000006591 0.000006224 0.000005372 ------------------------------------------------------------------- Cartesian Forces: Max 0.006861451 RMS 0.002187160 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017223175 RMS 0.003032612 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00980 0.00170 0.00556 0.01042 0.01173 Eigenvalues --- 0.01700 0.01802 0.01933 0.01996 0.02095 Eigenvalues --- 0.02291 0.02832 0.03677 0.04171 0.04431 Eigenvalues --- 0.04515 0.06597 0.07888 0.08531 0.08573 Eigenvalues --- 0.08738 0.10194 0.10522 0.10703 0.10812 Eigenvalues --- 0.10973 0.13512 0.13752 0.14919 0.15414 Eigenvalues --- 0.17917 0.18527 0.26012 0.26327 0.26853 Eigenvalues --- 0.26926 0.27275 0.27927 0.27947 0.28083 Eigenvalues --- 0.33200 0.37107 0.37835 0.39262 0.46131 Eigenvalues --- 0.49587 0.57731 0.61076 0.72849 0.75525 Eigenvalues --- 0.77082 Eigenvectors required to have negative eigenvalues: R6 D36 D1 D28 D11 1 0.75370 -0.22591 0.22336 0.22176 -0.21100 D30 D12 D37 D4 R18 1 0.19402 -0.18278 -0.18014 0.17239 -0.10262 RFO step: Lambda0=7.787519467D-03 Lambda=-2.36507518D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.05857052 RMS(Int)= 0.00803839 Iteration 2 RMS(Cart)= 0.01214934 RMS(Int)= 0.00077287 Iteration 3 RMS(Cart)= 0.00001222 RMS(Int)= 0.00077284 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58461 0.00086 0.00000 0.02710 0.02693 2.61155 R2 2.70946 0.00098 0.00000 -0.02866 -0.02860 2.68086 R3 2.05310 0.00000 0.00000 -0.00156 -0.00156 2.05154 R4 2.80328 0.00064 0.00000 0.00915 0.00888 2.81216 R5 2.06193 0.00000 0.00000 -0.00067 -0.00067 2.06126 R6 3.94581 0.01498 0.00000 -0.27257 -0.27257 3.67324 R7 2.81170 0.00098 0.00000 0.00045 0.00039 2.81210 R8 2.53445 -0.00001 0.00000 -0.00210 -0.00210 2.53235 R9 2.79152 0.00035 0.00000 0.00093 0.00116 2.79267 R10 2.53603 0.00002 0.00000 -0.00128 -0.00128 2.53475 R11 2.58733 0.00012 0.00000 0.02348 0.02370 2.61103 R12 2.06380 0.00000 0.00000 -0.00097 -0.00097 2.06283 R13 2.06294 0.00000 0.00000 0.00062 0.00062 2.06355 R14 2.04223 0.00000 0.00000 0.00008 0.00008 2.04230 R15 2.04209 0.00000 0.00000 0.00074 0.00074 2.04283 R16 2.04030 0.00000 0.00000 -0.00061 -0.00061 2.03970 R17 2.03978 0.00000 0.00000 -0.00029 -0.00029 2.03950 R18 2.73114 -0.00078 0.00000 0.03242 0.03242 2.76357 R19 2.69025 0.00001 0.00000 0.00807 0.00807 2.69833 A1 2.07399 0.00125 0.00000 -0.01075 -0.01288 2.06111 A2 2.12372 -0.00083 0.00000 -0.00806 -0.00717 2.11655 A3 2.07591 -0.00020 0.00000 0.01546 0.01636 2.09227 A4 2.11430 -0.00212 0.00000 -0.02715 -0.03098 2.08333 A5 2.11949 0.00094 0.00000 0.00192 0.00155 2.12104 A6 1.64750 0.00430 0.00000 0.06448 0.06546 1.71297 A7 2.03696 0.00082 0.00000 0.01041 0.01008 2.04704 A8 1.53517 0.00390 0.00000 0.04383 0.04496 1.58013 A9 1.67461 -0.00625 0.00000 -0.02302 -0.02347 1.65114 A10 2.02479 0.00103 0.00000 -0.00916 -0.01119 2.01361 A11 2.10208 -0.00046 0.00000 0.00204 0.00305 2.10514 A12 2.15613 -0.00058 0.00000 0.00711 0.00812 2.16425 A13 2.02007 0.00042 0.00000 -0.00905 -0.01064 2.00943 A14 2.15156 -0.00020 0.00000 0.00176 0.00255 2.15411 A15 2.11146 -0.00024 0.00000 0.00730 0.00810 2.11956 A16 2.11747 -0.00076 0.00000 -0.01781 -0.02065 2.09682 A17 2.03217 0.00042 0.00000 0.00171 0.00069 2.03286 A18 2.10476 0.00049 0.00000 -0.00655 -0.00734 2.09742 A19 2.09678 0.00038 0.00000 -0.00518 -0.00687 2.08990 A20 2.06609 -0.00017 0.00000 0.01155 0.01226 2.07835 A21 2.11382 -0.00007 0.00000 -0.00874 -0.00798 2.10584 A22 2.15277 0.00000 0.00000 0.00149 0.00149 2.15426 A23 2.15792 0.00000 0.00000 -0.00182 -0.00182 2.15610 A24 1.97250 0.00000 0.00000 0.00032 0.00032 1.97282 A25 2.15778 0.00000 0.00000 0.00040 0.00040 2.15818 A26 2.15475 0.00000 0.00000 -0.00060 -0.00060 2.15415 A27 1.97059 0.00000 0.00000 0.00020 0.00020 1.97079 A28 2.05731 0.01722 0.00000 0.03611 0.03611 2.09342 A29 2.28667 -0.00002 0.00000 -0.03173 -0.03173 2.25495 D1 -0.39188 -0.00019 0.00000 -0.13241 -0.13152 -0.52340 D2 2.92402 0.00229 0.00000 -0.03039 -0.03039 2.89364 D3 1.18361 0.00681 0.00000 -0.04427 -0.04473 1.13888 D4 2.89951 -0.00196 0.00000 -0.10764 -0.10686 2.79264 D5 -0.06778 0.00052 0.00000 -0.00562 -0.00573 -0.07351 D6 -1.80819 0.00504 0.00000 -0.01950 -0.02008 -1.82827 D7 0.00301 0.00085 0.00000 0.00813 0.00828 0.01129 D8 -3.01767 -0.00044 0.00000 0.03060 0.03090 -2.98677 D9 2.99897 0.00251 0.00000 -0.01793 -0.01803 2.98095 D10 -0.02171 0.00122 0.00000 0.00455 0.00460 -0.01712 D11 0.40500 0.00032 0.00000 0.13687 0.13609 0.54109 D12 -2.71704 0.00151 0.00000 0.13738 0.13675 -2.58029 D13 -2.90300 -0.00202 0.00000 0.03888 0.03859 -2.86441 D14 0.25815 -0.00083 0.00000 0.03938 0.03925 0.29740 D15 -1.23390 -0.00705 0.00000 0.03525 0.03556 -1.19834 D16 1.92724 -0.00586 0.00000 0.03576 0.03622 1.96346 D17 -0.93243 0.00128 0.00000 0.06085 0.06024 -0.87219 D18 1.18084 -0.00057 0.00000 0.03692 0.03761 1.21845 D19 -3.06650 0.00056 0.00000 0.05143 0.05134 -3.01516 D20 -0.04844 -0.00117 0.00000 -0.02210 -0.02206 -0.07051 D21 3.10793 -0.00004 0.00000 -0.02302 -0.02282 3.08510 D22 3.07293 -0.00240 0.00000 -0.02270 -0.02282 3.05011 D23 -0.05389 -0.00127 0.00000 -0.02361 -0.02358 -0.07747 D24 -0.02864 -0.00063 0.00000 -0.00136 -0.00146 -0.03010 D25 3.11211 -0.00063 0.00000 -0.00455 -0.00466 3.10745 D26 3.13404 0.00063 0.00000 -0.00062 -0.00051 3.13352 D27 -0.00840 0.00064 0.00000 -0.00382 -0.00371 -0.01211 D28 -0.32340 0.00144 0.00000 -0.09767 -0.09724 -0.42063 D29 3.07229 0.00071 0.00000 0.00117 0.00145 3.07375 D30 2.80379 0.00034 0.00000 -0.09682 -0.09654 2.70725 D31 -0.08371 -0.00039 0.00000 0.00202 0.00215 -0.08156 D32 -0.00007 -0.00058 0.00000 -0.00164 -0.00173 -0.00180 D33 3.12863 -0.00058 0.00000 -0.00221 -0.00230 3.12633 D34 -3.12614 0.00060 0.00000 -0.00246 -0.00238 -3.12852 D35 0.00256 0.00060 0.00000 -0.00303 -0.00295 -0.00038 D36 0.36181 -0.00130 0.00000 0.11077 0.11053 0.47234 D37 -2.90405 0.00002 0.00000 0.08910 0.08896 -2.81508 D38 -3.04434 -0.00055 0.00000 0.00894 0.00923 -3.03511 D39 -0.02702 0.00076 0.00000 -0.01272 -0.01233 -0.03935 D40 1.91459 -0.00001 0.00000 -0.07323 -0.07323 1.84136 Item Value Threshold Converged? Maximum Force 0.017223 0.000450 NO RMS Force 0.003033 0.000300 NO Maximum Displacement 0.225908 0.001800 NO RMS Displacement 0.060423 0.001200 NO Predicted change in Energy= 3.113200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053691 1.651233 1.126557 2 6 0 0.708195 1.541247 -0.021171 3 6 0 1.556027 0.334762 -0.221440 4 6 0 1.033161 -0.919738 0.384592 5 6 0 -0.204988 -0.765612 1.176540 6 6 0 -0.525226 0.458195 1.732265 7 1 0 3.083743 1.333490 -1.329654 8 1 0 -0.422687 2.613471 1.467922 9 1 0 0.907544 2.403887 -0.658275 10 6 0 2.716189 0.418717 -0.886831 11 6 0 1.633575 -2.111566 0.249594 12 1 0 -0.644062 -1.681532 1.576421 13 1 0 -1.245772 0.526977 2.549893 14 1 0 2.544087 -2.262683 -0.310004 15 1 0 1.261829 -3.018962 0.700402 16 1 0 3.382719 -0.419678 -1.033224 17 8 0 -0.657192 0.797794 -1.187928 18 16 0 -1.441246 -0.356716 -0.750862 19 8 0 -2.797281 -0.410857 -0.306880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381972 0.000000 3 C 2.478182 1.488131 0.000000 4 C 2.888192 2.515293 1.488097 0.000000 5 C 2.422092 2.754998 2.503267 1.477820 0.000000 6 C 1.418650 2.401847 2.857239 2.478607 1.381696 7 H 3.997177 2.720022 2.135301 3.495792 4.637132 8 H 1.085629 2.155447 3.458579 3.971985 3.398602 9 H 2.162426 1.090774 2.211930 3.485661 3.827531 10 C 3.639377 2.457943 1.340063 2.498112 3.767415 11 C 4.215991 3.777921 2.492470 1.341333 2.459905 12 H 3.414416 3.842812 3.483983 2.194052 1.091604 13 H 2.170459 3.384834 3.945543 3.460498 2.154092 14 H 4.912321 4.233652 2.780436 2.137489 3.465321 15 H 4.870618 4.650020 3.490531 2.135126 2.730539 16 H 4.556560 3.467356 2.136580 2.789387 4.227809 17 O 2.539569 1.943792 2.459032 2.877505 2.870442 18 S 3.079264 2.958853 3.121230 2.780098 2.326029 19 O 3.719441 4.022524 4.417526 3.925479 3.007718 6 7 8 9 10 6 C 0.000000 7 H 4.813122 0.000000 8 H 2.173846 4.664743 0.000000 9 H 3.399004 2.516415 2.516774 0.000000 10 C 4.167492 1.080740 4.496037 2.695243 0.000000 11 C 3.669114 4.057761 5.295139 4.662688 2.977557 12 H 2.148683 5.606439 4.302072 4.908359 4.665827 13 H 1.091986 5.869075 2.490298 4.295567 5.245944 14 H 4.581999 3.776689 5.978264 4.957463 2.748137 15 H 4.043380 5.136568 5.928826 5.601679 4.056120 16 H 4.867301 1.803013 5.471456 3.773539 1.081018 17 O 2.942834 3.781752 3.225712 2.304011 3.407941 18 S 2.769313 4.864907 3.844799 3.625785 4.231318 19 O 3.174208 6.218943 4.234994 4.666046 5.605612 11 12 13 14 15 11 C 0.000000 12 H 2.670773 0.000000 13 H 4.532540 2.487411 0.000000 14 H 1.079361 3.749751 5.506745 0.000000 15 H 1.079254 2.487679 4.720419 1.799184 0.000000 16 H 2.750929 4.961601 5.929402 2.150120 3.776229 17 O 3.972210 3.713334 3.793557 4.515026 4.670766 18 S 3.678985 2.794080 3.422588 4.439588 4.062060 19 O 4.778552 3.130142 3.383469 5.653272 4.928813 16 17 18 19 16 H 0.000000 17 O 4.222209 0.000000 18 S 4.832632 1.462416 0.000000 19 O 6.222543 2.610950 1.427894 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104519 -1.580892 1.209154 2 6 0 -0.672150 -1.553528 0.066401 3 6 0 -1.555757 -0.383366 -0.187558 4 6 0 -1.062197 0.915712 0.344633 5 6 0 0.188039 0.838425 1.128782 6 6 0 0.548503 -0.344599 1.744902 7 1 0 -3.066193 -1.481755 -1.222756 8 1 0 0.504088 -2.512936 1.596745 9 1 0 -0.853728 -2.454178 -0.521516 10 6 0 -2.719993 -0.534806 -0.833615 11 6 0 -1.697399 2.081569 0.153667 12 1 0 0.605245 1.786199 1.474127 13 1 0 1.279229 -0.349628 2.556349 14 1 0 -2.617627 2.177331 -0.402238 15 1 0 -1.346717 3.021697 0.551123 16 1 0 -3.411423 0.275823 -1.016381 17 8 0 0.659407 -0.836079 -1.154480 18 16 0 1.415089 0.361374 -0.788815 19 8 0 2.773632 0.476627 -0.364597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588212 0.9359971 0.8569160 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6377110020 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\AltReactoin\2Exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 0.027305 -0.002297 -0.009929 Ang= 3.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.658974430786E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004303399 -0.001040199 0.003432665 2 6 0.004199568 0.000226838 -0.001118550 3 6 0.001096489 -0.000633356 -0.000761385 4 6 -0.000057455 0.000097892 -0.000246060 5 6 0.001113069 -0.003235695 0.000382960 6 6 -0.000619786 0.004638504 -0.000291691 7 1 -0.000001548 -0.000002476 0.000022301 8 1 0.000090592 -0.000092592 0.000284465 9 1 0.000677166 0.000583230 0.000134878 10 6 -0.000146636 -0.000094775 0.000107452 11 6 -0.000096220 0.000091049 -0.000179243 12 1 0.000031259 -0.000091805 0.000116310 13 1 0.000220123 0.000086713 0.000094434 14 1 -0.000023248 0.000000532 -0.000025732 15 1 -0.000014088 0.000011415 -0.000008770 16 1 -0.000036116 -0.000010861 -0.000045919 17 8 -0.000605915 0.002502423 -0.003013462 18 16 -0.001399363 -0.002873316 0.000824441 19 8 -0.000124491 -0.000163522 0.000290905 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638504 RMS 0.001415769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004321824 RMS 0.000843229 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.02640 0.00201 0.00601 0.01052 0.01282 Eigenvalues --- 0.01704 0.01802 0.01933 0.01998 0.02111 Eigenvalues --- 0.02302 0.02831 0.03734 0.04168 0.04430 Eigenvalues --- 0.04517 0.06606 0.07861 0.08530 0.08576 Eigenvalues --- 0.08754 0.10181 0.10504 0.10698 0.10809 Eigenvalues --- 0.10947 0.13505 0.13707 0.14918 0.15401 Eigenvalues --- 0.17912 0.18497 0.26011 0.26326 0.26853 Eigenvalues --- 0.26926 0.27272 0.27921 0.27947 0.28082 Eigenvalues --- 0.33084 0.37068 0.37795 0.39256 0.46124 Eigenvalues --- 0.49587 0.57686 0.60998 0.72837 0.75525 Eigenvalues --- 0.77081 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 -0.76445 0.21615 -0.20643 -0.20225 0.19537 D37 D30 D12 D4 R18 1 0.18016 -0.17566 0.16976 -0.16799 0.13105 RFO step: Lambda0=1.011542054D-04 Lambda=-2.61591056D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02533522 RMS(Int)= 0.00017568 Iteration 2 RMS(Cart)= 0.00035323 RMS(Int)= 0.00004103 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61155 0.00432 0.00000 0.01450 0.01450 2.62605 R2 2.68086 -0.00205 0.00000 -0.01520 -0.01517 2.66569 R3 2.05154 -0.00002 0.00000 -0.00077 -0.00077 2.05077 R4 2.81216 0.00098 0.00000 0.00216 0.00213 2.81429 R5 2.06126 0.00051 0.00000 0.00149 0.00149 2.06275 R6 3.67324 0.00284 0.00000 -0.03809 -0.03809 3.63514 R7 2.81210 0.00045 0.00000 -0.00006 -0.00009 2.81201 R8 2.53235 -0.00021 0.00000 -0.00088 -0.00088 2.53148 R9 2.79267 0.00070 0.00000 0.00070 0.00071 2.79339 R10 2.53475 -0.00013 0.00000 -0.00011 -0.00011 2.53464 R11 2.61103 0.00322 0.00000 0.01373 0.01375 2.62478 R12 2.06283 0.00011 0.00000 0.00015 0.00015 2.06298 R13 2.06355 -0.00007 0.00000 0.00013 0.00013 2.06369 R14 2.04230 -0.00001 0.00000 0.00018 0.00018 2.04248 R15 2.04283 -0.00001 0.00000 0.00041 0.00041 2.04324 R16 2.03970 -0.00001 0.00000 -0.00021 -0.00021 2.03949 R17 2.03950 -0.00001 0.00000 0.00003 0.00003 2.03953 R18 2.76357 0.00355 0.00000 0.01875 0.01875 2.78232 R19 2.69833 0.00021 0.00000 0.00433 0.00433 2.70266 A1 2.06111 -0.00002 0.00000 -0.00331 -0.00334 2.05777 A2 2.11655 0.00022 0.00000 -0.00174 -0.00176 2.11479 A3 2.09227 -0.00013 0.00000 0.00701 0.00699 2.09926 A4 2.08333 0.00008 0.00000 -0.00295 -0.00308 2.08025 A5 2.12104 -0.00015 0.00000 -0.00407 -0.00413 2.11691 A6 1.71297 -0.00038 0.00000 -0.00737 -0.00734 1.70563 A7 2.04704 0.00008 0.00000 0.00023 0.00004 2.04709 A8 1.58013 0.00029 0.00000 0.02045 0.02044 1.60057 A9 1.65114 0.00011 0.00000 0.01305 0.01303 1.66417 A10 2.01361 -0.00031 0.00000 -0.00330 -0.00340 2.01020 A11 2.10514 0.00027 0.00000 0.00115 0.00120 2.10633 A12 2.16425 0.00003 0.00000 0.00207 0.00211 2.16636 A13 2.00943 0.00055 0.00000 -0.00090 -0.00096 2.00847 A14 2.15411 -0.00036 0.00000 -0.00114 -0.00112 2.15299 A15 2.11956 -0.00020 0.00000 0.00213 0.00215 2.12171 A16 2.09682 0.00003 0.00000 -0.00084 -0.00091 2.09591 A17 2.03286 0.00002 0.00000 -0.00010 -0.00017 2.03269 A18 2.09742 0.00007 0.00000 -0.00534 -0.00538 2.09204 A19 2.08990 0.00011 0.00000 0.00086 0.00085 2.09076 A20 2.07835 -0.00011 0.00000 0.00555 0.00554 2.08389 A21 2.10584 0.00006 0.00000 -0.00551 -0.00551 2.10032 A22 2.15426 -0.00001 0.00000 0.00055 0.00055 2.15481 A23 2.15610 0.00000 0.00000 -0.00063 -0.00063 2.15547 A24 1.97282 0.00001 0.00000 0.00008 0.00008 1.97290 A25 2.15818 0.00000 0.00000 0.00033 0.00033 2.15851 A26 2.15415 -0.00001 0.00000 -0.00030 -0.00030 2.15385 A27 1.97079 0.00001 0.00000 -0.00002 -0.00002 1.97076 A28 2.09342 -0.00115 0.00000 -0.00792 -0.00792 2.08550 A29 2.25495 0.00051 0.00000 -0.01352 -0.01352 2.24143 D1 -0.52340 0.00046 0.00000 -0.01111 -0.01109 -0.53449 D2 2.89364 0.00044 0.00000 0.01767 0.01765 2.91128 D3 1.13888 0.00060 0.00000 0.00785 0.00784 1.14672 D4 2.79264 0.00000 0.00000 -0.02459 -0.02454 2.76810 D5 -0.07351 -0.00003 0.00000 0.00419 0.00420 -0.06931 D6 -1.82827 0.00013 0.00000 -0.00563 -0.00561 -1.83388 D7 0.01129 -0.00003 0.00000 -0.00791 -0.00791 0.00339 D8 -2.98677 -0.00045 0.00000 -0.01454 -0.01455 -3.00132 D9 2.98095 0.00047 0.00000 0.00448 0.00453 2.98547 D10 -0.01712 0.00005 0.00000 -0.00214 -0.00212 -0.01923 D11 0.54109 -0.00046 0.00000 0.02828 0.02828 0.56937 D12 -2.58029 -0.00033 0.00000 0.03281 0.03282 -2.54747 D13 -2.86441 -0.00048 0.00000 0.00005 0.00005 -2.86436 D14 0.29740 -0.00034 0.00000 0.00459 0.00459 0.30198 D15 -1.19834 -0.00020 0.00000 0.02538 0.02540 -1.17294 D16 1.96346 -0.00007 0.00000 0.02991 0.02994 1.99340 D17 -0.87219 -0.00059 0.00000 -0.02825 -0.02823 -0.90042 D18 1.21845 -0.00050 0.00000 -0.02845 -0.02859 1.18985 D19 -3.01516 -0.00039 0.00000 -0.02558 -0.02546 -3.04061 D20 -0.07051 -0.00013 0.00000 -0.02524 -0.02522 -0.09572 D21 3.08510 -0.00002 0.00000 -0.03278 -0.03275 3.05236 D22 3.05011 -0.00027 0.00000 -0.02996 -0.02995 3.02016 D23 -0.07747 -0.00015 0.00000 -0.03750 -0.03748 -0.11495 D24 -0.03010 -0.00006 0.00000 -0.00309 -0.00310 -0.03320 D25 3.10745 -0.00003 0.00000 -0.00267 -0.00268 3.10477 D26 3.13352 0.00009 0.00000 0.00191 0.00192 3.13545 D27 -0.01211 0.00013 0.00000 0.00233 0.00235 -0.00976 D28 -0.42063 0.00057 0.00000 0.00862 0.00864 -0.41199 D29 3.07375 0.00017 0.00000 0.02872 0.02876 3.10250 D30 2.70725 0.00045 0.00000 0.01597 0.01600 2.72324 D31 -0.08156 0.00005 0.00000 0.03607 0.03611 -0.04545 D32 -0.00180 -0.00009 0.00000 -0.00007 -0.00007 -0.00187 D33 3.12633 -0.00005 0.00000 0.00069 0.00069 3.12702 D34 -3.12852 0.00003 0.00000 -0.00805 -0.00805 -3.13657 D35 -0.00038 0.00007 0.00000 -0.00729 -0.00729 -0.00767 D36 0.47234 -0.00061 0.00000 0.00945 0.00947 0.48181 D37 -2.81508 -0.00020 0.00000 0.01712 0.01710 -2.79798 D38 -3.03511 -0.00021 0.00000 -0.01030 -0.01024 -3.04535 D39 -0.03935 0.00021 0.00000 -0.00263 -0.00260 -0.04195 D40 1.84136 -0.00044 0.00000 0.00866 0.00866 1.85001 Item Value Threshold Converged? Maximum Force 0.004322 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.085550 0.001800 NO RMS Displacement 0.025265 0.001200 NO Predicted change in Energy=-8.185412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065126 1.655455 1.112493 2 6 0 0.697245 1.536064 -0.043212 3 6 0 1.557989 0.334355 -0.224599 4 6 0 1.027937 -0.920267 0.374786 5 6 0 -0.209034 -0.761613 1.168384 6 6 0 -0.526362 0.471062 1.724314 7 1 0 3.105018 1.340926 -1.298333 8 1 0 -0.424289 2.621923 1.451087 9 1 0 0.903234 2.399673 -0.678233 10 6 0 2.732757 0.424835 -0.861985 11 6 0 1.617510 -2.115661 0.224939 12 1 0 -0.638710 -1.673628 1.587162 13 1 0 -1.234065 0.536513 2.553445 14 1 0 2.522562 -2.269584 -0.342487 15 1 0 1.240967 -3.023907 0.670057 16 1 0 3.407909 -0.409889 -0.990332 17 8 0 -0.669207 0.799783 -1.179467 18 16 0 -1.430445 -0.377045 -0.728493 19 8 0 -2.780967 -0.436567 -0.261609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389647 0.000000 3 C 2.483470 1.489257 0.000000 4 C 2.893673 2.513493 1.488051 0.000000 5 C 2.421993 2.751114 2.502782 1.478197 0.000000 6 C 1.410620 2.399082 2.856828 2.484526 1.388972 7 H 3.995100 2.722274 2.135272 3.496654 4.635548 8 H 1.085221 2.160986 3.459815 3.976745 3.402142 9 H 2.167552 1.091560 2.213601 3.485170 3.826339 10 C 3.638838 2.459376 1.339600 2.499063 3.766191 11 C 4.223782 3.775432 2.491627 1.341274 2.461666 12 H 3.411320 3.839924 3.484245 2.194338 1.091681 13 H 2.166747 3.386988 3.943851 3.461996 2.157362 14 H 4.921283 4.231348 2.779352 2.137531 3.466746 15 H 4.878325 4.647335 3.489819 2.134916 2.732911 16 H 4.555161 3.468641 2.135989 2.790752 4.226824 17 O 2.519954 1.923636 2.467549 2.873077 2.856943 18 S 3.063394 2.942220 3.112995 2.748810 2.288642 19 O 3.693306 4.004614 4.407066 3.891878 2.960637 6 7 8 9 10 6 C 0.000000 7 H 4.804162 0.000000 8 H 2.170547 4.653630 0.000000 9 H 3.396398 2.520580 2.519071 0.000000 10 C 4.160882 1.080834 4.488256 2.698316 0.000000 11 C 3.679055 4.059684 5.302555 4.659845 2.979815 12 H 2.152006 5.606168 4.303051 4.909316 4.665689 13 H 1.092055 5.857551 2.493966 4.299204 5.235772 14 H 4.591159 3.780038 5.985623 4.953475 2.752082 15 H 4.055825 5.138192 5.937885 5.598855 4.057882 16 H 4.860438 1.803320 5.462431 3.776830 1.081234 17 O 2.925817 3.814674 3.209360 2.298576 3.437257 18 S 2.748256 4.883295 3.841448 3.627499 4.241825 19 O 3.138619 6.235310 4.223934 4.668101 5.612808 11 12 13 14 15 11 C 0.000000 12 H 2.672372 0.000000 13 H 4.537339 2.484526 0.000000 14 H 1.079251 3.751313 5.511156 0.000000 15 H 1.079271 2.489482 4.727528 1.799093 0.000000 16 H 2.755371 4.961415 5.916244 2.159168 3.779632 17 O 3.962480 3.711189 3.784574 4.506544 4.657264 18 S 3.636186 2.769517 3.412369 4.399656 4.012264 19 O 4.733147 3.088290 3.356236 5.611944 4.872194 16 17 18 19 16 H 0.000000 17 O 4.256989 0.000000 18 S 4.845545 1.472340 0.000000 19 O 6.231687 2.613533 1.430186 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114933 -1.608592 1.166152 2 6 0 -0.675834 -1.547765 0.025054 3 6 0 -1.563190 -0.369747 -0.181731 4 6 0 -1.043491 0.916489 0.356606 5 6 0 0.214121 0.811040 1.126255 6 6 0 0.567466 -0.393289 1.721220 7 1 0 -3.114991 -1.444901 -1.179399 8 1 0 0.500060 -2.554595 1.532842 9 1 0 -0.879861 -2.438851 -0.571472 10 6 0 -2.750314 -0.506044 -0.787277 11 6 0 -1.658953 2.094327 0.175168 12 1 0 0.635864 1.746185 1.499625 13 1 0 1.295087 -0.413831 2.535303 14 1 0 -2.579523 2.209797 -0.376194 15 1 0 -1.289644 3.025761 0.576250 16 1 0 -3.443970 0.310734 -0.931438 17 8 0 0.649999 -0.831303 -1.170447 18 16 0 1.398862 0.375662 -0.782859 19 8 0 2.758345 0.477627 -0.350610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5689209 0.9453940 0.8580348 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 348.0318754769 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\AltReactoin\2Exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.008873 -0.004163 0.003264 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.640239172566E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001854040 -0.000778565 0.002394556 2 6 -0.000360496 -0.000758241 -0.002910881 3 6 0.000376681 -0.000244250 -0.000104212 4 6 0.000493052 -0.000046471 0.000378448 5 6 -0.000090675 -0.001660239 -0.001965721 6 6 -0.000163350 0.002817735 0.000651183 7 1 0.000009327 0.000007152 0.000009136 8 1 0.000025547 0.000040148 0.000074654 9 1 0.000167560 0.000151089 0.000051109 10 6 -0.000144681 -0.000065478 -0.000107853 11 6 -0.000033240 0.000072929 -0.000068883 12 1 0.000065250 -0.000088260 0.000216491 13 1 0.000048575 0.000023286 0.000045130 14 1 -0.000018532 -0.000008703 -0.000031187 15 1 0.000003875 0.000000183 0.000008081 16 1 -0.000014146 -0.000015831 -0.000031803 17 8 0.002914532 0.002799063 -0.000123374 18 16 -0.000934719 -0.002206264 0.001534445 19 8 -0.000490521 -0.000039283 -0.000019320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914532 RMS 0.001021134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002995812 RMS 0.000585510 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.05178 0.00455 0.01025 0.01110 0.01271 Eigenvalues --- 0.01703 0.01814 0.01935 0.01996 0.02095 Eigenvalues --- 0.02380 0.02833 0.03802 0.04329 0.04437 Eigenvalues --- 0.04568 0.06674 0.07840 0.08530 0.08572 Eigenvalues --- 0.08751 0.10158 0.10500 0.10700 0.10809 Eigenvalues --- 0.10937 0.13495 0.13692 0.14916 0.15408 Eigenvalues --- 0.17914 0.18481 0.26011 0.26322 0.26853 Eigenvalues --- 0.26926 0.27269 0.27918 0.27946 0.28082 Eigenvalues --- 0.32253 0.37049 0.37769 0.39245 0.46088 Eigenvalues --- 0.49580 0.57675 0.60959 0.72650 0.75523 Eigenvalues --- 0.77067 Eigenvectors required to have negative eigenvalues: R6 D36 D11 R18 D12 1 -0.76844 0.19046 0.18859 0.17520 0.17012 D37 D1 D4 D28 R2 1 0.16928 -0.16665 -0.15872 -0.15463 -0.13170 RFO step: Lambda0=1.904827275D-04 Lambda=-9.58993972D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01134582 RMS(Int)= 0.00005683 Iteration 2 RMS(Cart)= 0.00009339 RMS(Int)= 0.00001809 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62605 0.00237 0.00000 -0.00261 -0.00262 2.62344 R2 2.66569 -0.00121 0.00000 0.00314 0.00314 2.66883 R3 2.05077 0.00005 0.00000 0.00032 0.00032 2.05109 R4 2.81429 0.00033 0.00000 -0.00110 -0.00111 2.81318 R5 2.06275 0.00012 0.00000 -0.00003 -0.00003 2.06272 R6 3.63514 -0.00209 0.00000 0.03891 0.03891 3.67405 R7 2.81201 -0.00015 0.00000 0.00000 0.00000 2.81201 R8 2.53148 -0.00007 0.00000 0.00034 0.00034 2.53181 R9 2.79339 0.00017 0.00000 -0.00063 -0.00062 2.79277 R10 2.53464 -0.00007 0.00000 0.00019 0.00019 2.53484 R11 2.62478 0.00228 0.00000 -0.00251 -0.00250 2.62228 R12 2.06298 0.00013 0.00000 -0.00001 -0.00001 2.06297 R13 2.06369 0.00000 0.00000 -0.00015 -0.00015 2.06353 R14 2.04248 0.00001 0.00000 -0.00003 -0.00003 2.04245 R15 2.04324 0.00001 0.00000 -0.00013 -0.00013 2.04311 R16 2.03949 0.00000 0.00000 0.00010 0.00010 2.03959 R17 2.03953 0.00000 0.00000 0.00001 0.00001 2.03953 R18 2.78232 0.00300 0.00000 -0.00290 -0.00290 2.77941 R19 2.70266 0.00046 0.00000 -0.00118 -0.00118 2.70148 A1 2.05777 -0.00029 0.00000 0.00266 0.00261 2.06037 A2 2.11479 0.00019 0.00000 0.00010 0.00012 2.11491 A3 2.09926 0.00009 0.00000 -0.00216 -0.00214 2.09712 A4 2.08025 0.00026 0.00000 0.00545 0.00536 2.08560 A5 2.11691 -0.00001 0.00000 -0.00066 -0.00066 2.11625 A6 1.70563 -0.00032 0.00000 -0.00406 -0.00403 1.70160 A7 2.04709 -0.00021 0.00000 -0.00097 -0.00097 2.04611 A8 1.60057 -0.00031 0.00000 -0.01154 -0.01152 1.58904 A9 1.66417 0.00051 0.00000 0.00257 0.00256 1.66673 A10 2.01020 -0.00006 0.00000 0.00189 0.00182 2.01203 A11 2.10633 0.00007 0.00000 -0.00050 -0.00047 2.10586 A12 2.16636 0.00000 0.00000 -0.00132 -0.00129 2.16507 A13 2.00847 0.00003 0.00000 0.00221 0.00217 2.01064 A14 2.15299 -0.00007 0.00000 -0.00067 -0.00065 2.15234 A15 2.12171 0.00004 0.00000 -0.00154 -0.00152 2.12019 A16 2.09591 0.00019 0.00000 0.00279 0.00275 2.09866 A17 2.03269 -0.00010 0.00000 0.00036 0.00034 2.03303 A18 2.09204 -0.00017 0.00000 0.00092 0.00091 2.09295 A19 2.09076 -0.00017 0.00000 0.00072 0.00069 2.09145 A20 2.08389 0.00006 0.00000 -0.00133 -0.00131 2.08257 A21 2.10032 0.00010 0.00000 0.00097 0.00099 2.10131 A22 2.15481 0.00000 0.00000 -0.00025 -0.00025 2.15456 A23 2.15547 0.00000 0.00000 0.00026 0.00026 2.15573 A24 1.97290 0.00000 0.00000 0.00000 0.00000 1.97289 A25 2.15851 0.00000 0.00000 -0.00008 -0.00008 2.15843 A26 2.15385 0.00000 0.00000 0.00013 0.00013 2.15398 A27 1.97076 0.00000 0.00000 -0.00005 -0.00005 1.97072 A28 2.08550 -0.00130 0.00000 -0.00405 -0.00405 2.08145 A29 2.24143 -0.00002 0.00000 0.00401 0.00401 2.24544 D1 -0.53449 0.00004 0.00000 0.01902 0.01905 -0.51544 D2 2.91128 -0.00005 0.00000 0.00463 0.00464 2.91592 D3 1.14672 -0.00046 0.00000 0.00434 0.00434 1.15106 D4 2.76810 0.00009 0.00000 0.01504 0.01506 2.78316 D5 -0.06931 0.00000 0.00000 0.00065 0.00065 -0.06866 D6 -1.83388 -0.00040 0.00000 0.00036 0.00036 -1.83352 D7 0.00339 -0.00009 0.00000 -0.00040 -0.00039 0.00300 D8 -3.00132 -0.00003 0.00000 -0.00355 -0.00354 -3.00486 D9 2.98547 -0.00014 0.00000 0.00376 0.00377 2.98924 D10 -0.01923 -0.00008 0.00000 0.00061 0.00061 -0.01862 D11 0.56937 -0.00003 0.00000 -0.02389 -0.02390 0.54547 D12 -2.54747 -0.00016 0.00000 -0.02672 -0.02673 -2.57420 D13 -2.86436 0.00010 0.00000 -0.01007 -0.01007 -2.87443 D14 0.30198 -0.00004 0.00000 -0.01290 -0.01290 0.28908 D15 -1.17294 0.00049 0.00000 -0.01330 -0.01328 -1.18623 D16 1.99340 0.00036 0.00000 -0.01613 -0.01611 1.97729 D17 -0.90042 0.00021 0.00000 0.00852 0.00851 -0.89190 D18 1.18985 0.00038 0.00000 0.01159 0.01159 1.20144 D19 -3.04061 0.00017 0.00000 0.00943 0.00943 -3.03118 D20 -0.09572 0.00019 0.00000 0.00993 0.00994 -0.08578 D21 3.05236 -0.00002 0.00000 0.00875 0.00876 3.06112 D22 3.02016 0.00033 0.00000 0.01289 0.01289 3.03305 D23 -0.11495 0.00012 0.00000 0.01170 0.01171 -0.10324 D24 -0.03320 0.00008 0.00000 0.00237 0.00237 -0.03084 D25 3.10477 0.00010 0.00000 0.00299 0.00299 3.10776 D26 3.13545 -0.00006 0.00000 -0.00077 -0.00077 3.13468 D27 -0.00976 -0.00004 0.00000 -0.00015 -0.00015 -0.00991 D28 -0.41199 -0.00028 0.00000 0.00784 0.00785 -0.40414 D29 3.10250 -0.00003 0.00000 -0.00395 -0.00395 3.09855 D30 2.72324 -0.00008 0.00000 0.00900 0.00901 2.73226 D31 -0.04545 0.00017 0.00000 -0.00279 -0.00278 -0.04824 D32 -0.00187 0.00008 0.00000 0.00143 0.00143 -0.00044 D33 3.12702 0.00010 0.00000 0.00117 0.00117 3.12819 D34 -3.13657 -0.00014 0.00000 0.00016 0.00016 -3.13641 D35 -0.00767 -0.00012 0.00000 -0.00010 -0.00010 -0.00777 D36 0.48181 0.00018 0.00000 -0.01386 -0.01386 0.46795 D37 -2.79798 0.00012 0.00000 -0.01086 -0.01086 -2.80884 D38 -3.04535 -0.00006 0.00000 -0.00176 -0.00176 -3.04711 D39 -0.04195 -0.00012 0.00000 0.00123 0.00124 -0.04071 D40 1.85001 0.00038 0.00000 -0.00045 -0.00045 1.84956 Item Value Threshold Converged? Maximum Force 0.002996 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.039792 0.001800 NO RMS Displacement 0.011354 0.001200 NO Predicted change in Energy= 4.754488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067599 1.655343 1.116425 2 6 0 0.706676 1.540534 -0.030131 3 6 0 1.559505 0.335388 -0.221022 4 6 0 1.031511 -0.918651 0.381394 5 6 0 -0.203896 -0.762835 1.177376 6 6 0 -0.530825 0.468871 1.726551 7 1 0 3.098309 1.335926 -1.312086 8 1 0 -0.432701 2.620285 1.453556 9 1 0 0.917641 2.406635 -0.660077 10 6 0 2.726946 0.420908 -0.872769 11 6 0 1.621706 -2.113772 0.230901 12 1 0 -0.632719 -1.676021 1.594457 13 1 0 -1.244723 0.534605 2.550222 14 1 0 2.525993 -2.267151 -0.337988 15 1 0 1.246732 -3.022191 0.677001 16 1 0 3.396021 -0.416972 -1.011389 17 8 0 -0.665578 0.796893 -1.189410 18 16 0 -1.432507 -0.373511 -0.736384 19 8 0 -2.785568 -0.431856 -0.278709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388263 0.000000 3 C 2.485662 1.488668 0.000000 4 C 2.893745 2.514451 1.488052 0.000000 5 C 2.422783 2.755490 2.504235 1.477869 0.000000 6 C 1.412284 2.401208 2.860129 2.485067 1.387651 7 H 4.002833 2.721246 2.135278 3.496090 4.637540 8 H 1.085390 2.159947 3.463214 3.977125 3.402078 9 H 2.165894 1.091544 2.212424 3.486425 3.831399 10 C 3.645573 2.458677 1.339778 2.498367 3.767515 11 C 4.224232 3.776159 2.491283 1.341377 2.460420 12 H 3.412603 3.844411 3.485338 2.194264 1.091675 13 H 2.167359 3.387930 3.947553 3.463670 2.156706 14 H 4.922194 4.231212 2.778667 2.137624 3.465773 15 H 4.878512 4.648673 3.489644 2.135084 2.731187 16 H 4.562756 3.468036 2.136239 2.789701 4.227258 17 O 2.532073 1.944225 2.470173 2.879345 2.871860 18 S 3.067919 2.956091 3.117735 2.760071 2.307279 19 O 3.700021 4.018443 4.412670 3.904203 2.982409 6 7 8 9 10 6 C 0.000000 7 H 4.812038 0.000000 8 H 2.170884 4.665446 0.000000 9 H 3.398378 2.515323 2.517243 0.000000 10 C 4.167953 1.080819 4.498046 2.694798 0.000000 11 C 3.679729 4.057288 5.303468 4.660862 2.977288 12 H 2.151370 5.607173 4.303267 4.914735 4.666011 13 H 1.091974 5.866981 2.492412 4.299573 5.244420 14 H 4.592632 3.776053 5.987532 4.953263 2.748096 15 H 4.055709 5.135951 5.938103 5.600735 4.055582 16 H 4.868382 1.803248 5.473573 3.773400 1.081166 17 O 2.937445 3.804267 3.219357 2.319061 3.427950 18 S 2.754757 4.876670 3.841649 3.641186 4.236833 19 O 3.149007 6.230003 4.225197 4.681477 5.609628 11 12 13 14 15 11 C 0.000000 12 H 2.670832 0.000000 13 H 4.539776 2.484935 0.000000 14 H 1.079303 3.749832 5.514516 0.000000 15 H 1.079275 2.487214 4.729387 1.799110 0.000000 16 H 2.751474 4.960482 5.926810 2.152575 3.775880 17 O 3.964962 3.723749 3.793291 4.505486 4.661097 18 S 3.645870 2.787295 3.414926 4.406168 4.023864 19 O 4.744745 3.113111 3.363198 5.620009 4.886989 16 17 18 19 16 H 0.000000 17 O 4.242846 0.000000 18 S 4.836548 1.470803 0.000000 19 O 6.224876 2.614108 1.429561 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117205 -1.605877 1.173682 2 6 0 -0.681305 -1.552491 0.039307 3 6 0 -1.562915 -0.373475 -0.181639 4 6 0 -1.049991 0.913991 0.360246 5 6 0 0.203562 0.815084 1.136724 6 6 0 0.566963 -0.386923 1.727228 7 1 0 -3.101019 -1.447665 -1.201328 8 1 0 0.509039 -2.549036 1.541089 9 1 0 -0.886052 -2.447051 -0.551716 10 6 0 -2.740650 -0.508548 -0.805898 11 6 0 -1.668083 2.089939 0.174770 12 1 0 0.620977 1.752654 1.508856 13 1 0 1.297853 -0.405342 2.538318 14 1 0 -2.586218 2.202168 -0.381403 15 1 0 -1.303835 3.022804 0.577163 16 1 0 -3.429819 0.309382 -0.963875 17 8 0 0.652313 -0.827753 -1.175696 18 16 0 1.402958 0.375083 -0.784573 19 8 0 2.763066 0.479072 -0.356861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5620413 0.9413351 0.8573993 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7368998542 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\AltReactoin\2Exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000745 0.000865 -0.000866 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644446869632E-02 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117978 0.000034320 0.000017740 2 6 0.000375630 0.000026794 0.000070148 3 6 -0.000133410 -0.000016320 0.000036212 4 6 -0.000027946 0.000051500 0.000000761 5 6 0.000119012 -0.000113064 -0.000043758 6 6 -0.000043850 0.000079900 0.000154183 7 1 0.000003630 0.000001013 -0.000000898 8 1 -0.000062156 0.000011051 -0.000038943 9 1 -0.000041182 -0.000056611 -0.000020596 10 6 -0.000040130 -0.000017776 -0.000108480 11 6 0.000001110 -0.000015274 -0.000010967 12 1 -0.000024952 0.000001129 -0.000034311 13 1 -0.000039617 0.000019299 -0.000017270 14 1 -0.000000465 -0.000002825 0.000001013 15 1 -0.000000094 -0.000000355 -0.000002386 16 1 0.000000953 -0.000002245 -0.000004138 17 8 0.000086339 0.000259733 -0.000066351 18 16 -0.000049047 -0.000238311 0.000076346 19 8 -0.000005845 -0.000021959 -0.000008304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375630 RMS 0.000085819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256693 RMS 0.000056147 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.04901 0.00445 0.01022 0.01143 0.01362 Eigenvalues --- 0.01708 0.01815 0.01933 0.01998 0.02080 Eigenvalues --- 0.02470 0.02854 0.03767 0.04376 0.04442 Eigenvalues --- 0.04605 0.06679 0.07847 0.08530 0.08572 Eigenvalues --- 0.08750 0.10156 0.10505 0.10701 0.10809 Eigenvalues --- 0.10944 0.13499 0.13705 0.14917 0.15411 Eigenvalues --- 0.17916 0.18480 0.26011 0.26321 0.26853 Eigenvalues --- 0.26926 0.27268 0.27919 0.27946 0.28082 Eigenvalues --- 0.32186 0.37055 0.37783 0.39245 0.46081 Eigenvalues --- 0.49582 0.57689 0.60960 0.72717 0.75523 Eigenvalues --- 0.77071 Eigenvectors required to have negative eigenvalues: R6 D11 D12 D36 D37 1 -0.75299 0.20195 0.19018 0.18799 0.17348 D1 D4 R18 D28 D31 1 -0.17314 -0.16992 0.16367 -0.14474 0.12955 RFO step: Lambda0=3.378544293D-08 Lambda=-5.52769659D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00474301 RMS(Int)= 0.00001589 Iteration 2 RMS(Cart)= 0.00003102 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62344 0.00013 0.00000 0.00064 0.00064 2.62408 R2 2.66883 0.00003 0.00000 -0.00036 -0.00036 2.66847 R3 2.05109 0.00002 0.00000 0.00002 0.00002 2.05111 R4 2.81318 -0.00008 0.00000 -0.00013 -0.00013 2.81304 R5 2.06272 -0.00004 0.00000 -0.00007 -0.00007 2.06265 R6 3.67405 -0.00002 0.00000 -0.00487 -0.00487 3.66918 R7 2.81201 -0.00002 0.00000 -0.00014 -0.00014 2.81187 R8 2.53181 0.00002 0.00000 0.00008 0.00008 2.53189 R9 2.79277 -0.00002 0.00000 -0.00022 -0.00022 2.79255 R10 2.53484 0.00002 0.00000 0.00005 0.00005 2.53489 R11 2.62228 0.00015 0.00000 0.00061 0.00061 2.62289 R12 2.06297 0.00000 0.00000 0.00005 0.00005 2.06301 R13 2.06353 0.00001 0.00000 -0.00002 -0.00002 2.06351 R14 2.04245 0.00000 0.00000 0.00003 0.00003 2.04248 R15 2.04311 0.00000 0.00000 0.00004 0.00004 2.04314 R16 2.03959 0.00000 0.00000 -0.00003 -0.00003 2.03955 R17 2.03953 0.00000 0.00000 0.00001 0.00001 2.03955 R18 2.77941 0.00026 0.00000 0.00124 0.00124 2.78065 R19 2.70148 0.00000 0.00000 0.00014 0.00014 2.70162 A1 2.06037 -0.00001 0.00000 -0.00016 -0.00016 2.06022 A2 2.11491 0.00000 0.00000 -0.00034 -0.00034 2.11457 A3 2.09712 0.00000 0.00000 0.00037 0.00037 2.09749 A4 2.08560 0.00008 0.00000 0.00097 0.00097 2.08657 A5 2.11625 -0.00005 0.00000 -0.00022 -0.00022 2.11603 A6 1.70160 0.00002 0.00000 -0.00198 -0.00198 1.69962 A7 2.04611 0.00000 0.00000 -0.00025 -0.00025 2.04586 A8 1.58904 -0.00016 0.00000 0.00119 0.00119 1.59024 A9 1.66673 0.00001 0.00000 -0.00088 -0.00088 1.66585 A10 2.01203 -0.00001 0.00000 0.00012 0.00011 2.01214 A11 2.10586 0.00000 0.00000 -0.00008 -0.00008 2.10578 A12 2.16507 0.00001 0.00000 0.00000 0.00000 2.16508 A13 2.01064 0.00002 0.00000 -0.00014 -0.00014 2.01050 A14 2.15234 -0.00001 0.00000 0.00002 0.00002 2.15236 A15 2.12019 -0.00001 0.00000 0.00014 0.00014 2.12033 A16 2.09866 0.00006 0.00000 0.00033 0.00033 2.09899 A17 2.03303 -0.00002 0.00000 0.00000 0.00000 2.03303 A18 2.09295 -0.00002 0.00000 -0.00049 -0.00049 2.09246 A19 2.09145 -0.00008 0.00000 -0.00028 -0.00028 2.09117 A20 2.08257 0.00002 0.00000 0.00021 0.00021 2.08278 A21 2.10131 0.00005 0.00000 -0.00003 -0.00003 2.10128 A22 2.15456 0.00000 0.00000 0.00004 0.00004 2.15459 A23 2.15573 0.00000 0.00000 -0.00002 -0.00002 2.15571 A24 1.97289 0.00000 0.00000 -0.00001 -0.00001 1.97288 A25 2.15843 0.00000 0.00000 0.00010 0.00010 2.15853 A26 2.15398 0.00000 0.00000 -0.00007 -0.00007 2.15390 A27 1.97072 0.00000 0.00000 -0.00003 -0.00003 1.97069 A28 2.08145 -0.00008 0.00000 0.00021 0.00021 2.08165 A29 2.24544 0.00005 0.00000 -0.00050 -0.00050 2.24494 D1 -0.51544 0.00009 0.00000 0.00152 0.00153 -0.51392 D2 2.91592 -0.00004 0.00000 -0.00044 -0.00044 2.91548 D3 1.15106 -0.00006 0.00000 0.00194 0.00194 1.15301 D4 2.78316 0.00011 0.00000 0.00246 0.00246 2.78562 D5 -0.06866 -0.00002 0.00000 0.00049 0.00049 -0.06817 D6 -1.83352 -0.00004 0.00000 0.00288 0.00288 -1.83064 D7 0.00300 -0.00004 0.00000 0.00003 0.00003 0.00303 D8 -3.00486 0.00000 0.00000 0.00084 0.00084 -3.00402 D9 2.98924 -0.00006 0.00000 -0.00096 -0.00096 2.98828 D10 -0.01862 -0.00002 0.00000 -0.00015 -0.00015 -0.01877 D11 0.54547 -0.00008 0.00000 -0.00347 -0.00347 0.54200 D12 -2.57420 -0.00011 0.00000 -0.00565 -0.00565 -2.57985 D13 -2.87443 0.00005 0.00000 -0.00159 -0.00159 -2.87602 D14 0.28908 0.00002 0.00000 -0.00376 -0.00376 0.28532 D15 -1.18623 -0.00002 0.00000 -0.00198 -0.00198 -1.18821 D16 1.97729 -0.00005 0.00000 -0.00416 -0.00416 1.97313 D17 -0.89190 -0.00012 0.00000 -0.01151 -0.01150 -0.90341 D18 1.20144 -0.00006 0.00000 -0.01052 -0.01052 1.19092 D19 -3.03118 -0.00008 0.00000 -0.01070 -0.01070 -3.04188 D20 -0.08578 0.00002 0.00000 0.00378 0.00378 -0.08200 D21 3.06112 -0.00001 0.00000 0.00194 0.00194 3.06305 D22 3.03305 0.00005 0.00000 0.00604 0.00604 3.03909 D23 -0.10324 0.00003 0.00000 0.00420 0.00420 -0.09904 D24 -0.03084 0.00002 0.00000 0.00170 0.00170 -0.02913 D25 3.10776 0.00002 0.00000 0.00150 0.00150 3.10926 D26 3.13468 -0.00002 0.00000 -0.00067 -0.00067 3.13401 D27 -0.00991 -0.00001 0.00000 -0.00087 -0.00087 -0.01078 D28 -0.40414 0.00002 0.00000 -0.00245 -0.00245 -0.40658 D29 3.09855 -0.00004 0.00000 -0.00188 -0.00187 3.09668 D30 2.73226 0.00005 0.00000 -0.00064 -0.00064 2.73162 D31 -0.04824 -0.00002 0.00000 -0.00007 -0.00007 -0.04831 D32 -0.00044 0.00001 0.00000 0.00113 0.00113 0.00069 D33 3.12819 0.00001 0.00000 0.00071 0.00071 3.12890 D34 -3.13641 -0.00001 0.00000 -0.00082 -0.00082 -3.13723 D35 -0.00777 -0.00001 0.00000 -0.00124 -0.00124 -0.00902 D36 0.46795 -0.00003 0.00000 0.00039 0.00039 0.46834 D37 -2.80884 -0.00008 0.00000 -0.00041 -0.00041 -2.80924 D38 -3.04711 0.00003 0.00000 -0.00009 -0.00009 -3.04720 D39 -0.04071 -0.00001 0.00000 -0.00089 -0.00089 -0.04160 D40 1.84956 0.00003 0.00000 0.01079 0.01079 1.86035 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.020919 0.001800 NO RMS Displacement 0.004749 0.001200 NO Predicted change in Energy=-2.746947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067111 1.656314 1.119003 2 6 0 0.708342 1.541551 -0.027172 3 6 0 1.559340 0.335530 -0.220145 4 6 0 1.031405 -0.918045 0.383112 5 6 0 -0.204753 -0.761764 1.177619 6 6 0 -0.531664 0.469881 1.727755 7 1 0 3.095375 1.334070 -1.317059 8 1 0 -0.432337 2.621409 1.455595 9 1 0 0.920094 2.407890 -0.656464 10 6 0 2.724284 0.419459 -0.876628 11 6 0 1.621206 -2.113418 0.232820 12 1 0 -0.634663 -1.674859 1.593845 13 1 0 -1.246897 0.535251 2.550282 14 1 0 2.525659 -2.267230 -0.335654 15 1 0 1.245832 -3.021608 0.679067 16 1 0 3.391509 -0.419428 -1.018192 17 8 0 -0.665098 0.804227 -1.184763 18 16 0 -1.425603 -0.373873 -0.738779 19 8 0 -2.779995 -0.442926 -0.286325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388602 0.000000 3 C 2.486590 1.488597 0.000000 4 C 2.894063 2.514421 1.487980 0.000000 5 C 2.422702 2.755091 2.503961 1.477752 0.000000 6 C 1.412095 2.401221 2.860885 2.485476 1.387973 7 H 4.004941 2.721173 2.135347 3.496080 4.637540 8 H 1.085400 2.160056 3.464120 3.977499 3.402195 9 H 2.166038 1.091508 2.212168 3.486395 3.830907 10 C 3.647498 2.458595 1.339818 2.498340 3.767556 11 C 4.224526 3.776204 2.491255 1.341406 2.460435 12 H 3.412375 3.844041 3.485093 2.194180 1.091700 13 H 2.167311 3.388048 3.948432 3.464009 2.156969 14 H 4.922670 4.231384 2.778754 2.137690 3.465771 15 H 4.878557 4.648665 3.489591 2.135075 2.731235 16 H 4.564906 3.467989 2.136279 2.789689 4.227515 17 O 2.528038 1.941649 2.469471 2.881418 2.871427 18 S 3.068959 2.954480 3.111609 2.755294 2.305106 19 O 3.706952 4.021667 4.409104 3.898802 2.979373 6 7 8 9 10 6 C 0.000000 7 H 4.813847 0.000000 8 H 2.170947 4.667933 0.000000 9 H 3.398232 2.514224 2.517032 0.000000 10 C 4.169719 1.080833 4.500234 2.693962 0.000000 11 C 3.680097 4.057151 5.303848 4.660967 2.977100 12 H 2.151383 5.607156 4.303251 4.914265 4.666041 13 H 1.091962 5.869392 2.492770 4.299517 5.246656 14 H 4.593110 3.775857 5.988080 4.953535 2.747800 15 H 4.055827 5.135880 5.938257 5.600821 4.055484 16 H 4.870564 1.803268 5.476141 3.772595 1.081185 17 O 2.934681 3.799919 3.213693 2.315959 3.425041 18 S 2.755873 4.867310 3.843640 3.639680 4.227285 19 O 3.153526 6.224154 4.235084 4.685596 5.602612 11 12 13 14 15 11 C 0.000000 12 H 2.670893 0.000000 13 H 4.540054 2.484791 0.000000 14 H 1.079285 3.749867 5.514953 0.000000 15 H 1.079283 2.487331 4.729312 1.799083 0.000000 16 H 2.751110 4.960737 5.929607 2.151727 3.775707 17 O 3.968549 3.723903 3.789644 4.509519 4.665032 18 S 3.640476 2.785549 3.417069 4.399975 4.019621 19 O 4.736099 3.107274 3.369505 5.610747 4.877383 16 17 18 19 16 H 0.000000 17 O 4.240417 0.000000 18 S 4.825424 1.471458 0.000000 19 O 6.214793 2.614454 1.429637 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115852 -1.610142 1.172243 2 6 0 -0.683420 -1.552754 0.038185 3 6 0 -1.561663 -0.371180 -0.182027 4 6 0 -1.047266 0.913738 0.364292 5 6 0 0.206659 0.810635 1.139401 6 6 0 0.568326 -0.393313 1.727768 7 1 0 -3.098237 -1.438825 -1.210997 8 1 0 0.506471 -2.554953 1.536718 9 1 0 -0.889920 -2.445701 -0.554599 10 6 0 -2.737014 -0.501604 -0.811830 11 6 0 -1.663388 2.091242 0.181951 12 1 0 0.626249 1.746567 1.513278 13 1 0 1.300255 -0.414493 2.537838 14 1 0 -2.581377 2.206587 -0.373789 15 1 0 -1.297643 3.022345 0.587079 16 1 0 -3.423302 0.318569 -0.970847 17 8 0 0.652839 -0.832740 -1.172596 18 16 0 1.398217 0.375381 -0.785243 19 8 0 2.759351 0.486999 -0.362492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590293 0.9431614 0.8587477 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7797990726 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\AltReactoin\2Exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001110 -0.000298 0.000337 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644276487333E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098450 -0.000092010 0.000206878 2 6 -0.000076606 -0.000006856 -0.000137383 3 6 0.000031831 -0.000006459 0.000027208 4 6 0.000060374 -0.000021620 -0.000020969 5 6 0.000026486 -0.000130547 -0.000126525 6 6 -0.000008394 0.000224149 0.000005780 7 1 0.000001024 0.000001024 0.000000471 8 1 -0.000011071 -0.000002524 0.000004398 9 1 0.000023518 0.000031471 0.000014319 10 6 -0.000031977 -0.000014087 -0.000046760 11 6 0.000027400 0.000009816 0.000037787 12 1 -0.000014000 -0.000011324 -0.000008319 13 1 -0.000003123 0.000004764 -0.000003330 14 1 0.000000107 -0.000001409 -0.000000343 15 1 -0.000000563 0.000000029 -0.000000938 16 1 0.000000726 -0.000001863 -0.000002285 17 8 0.000285888 0.000114276 -0.000134363 18 16 -0.000183163 -0.000095691 0.000180525 19 8 -0.000030006 -0.000001139 0.000003850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285888 RMS 0.000080924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243581 RMS 0.000053961 Search for a saddle point. Step number 5 out of a maximum of 98 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 --- -0.04583 0.00419 0.01000 0.01119 0.01679 Eigenvalues --- 0.01774 0.01813 0.01931 0.02007 0.02082 Eigenvalues --- 0.02505 0.02855 0.03763 0.04398 0.04454 Eigenvalues --- 0.04637 0.06663 0.07847 0.08530 0.08572 Eigenvalues --- 0.08752 0.10151 0.10505 0.10701 0.10810 Eigenvalues --- 0.10944 0.13544 0.13708 0.14918 0.15421 Eigenvalues --- 0.17915 0.18599 0.26011 0.26321 0.26853 Eigenvalues --- 0.26926 0.27267 0.27923 0.27946 0.28082 Eigenvalues --- 0.32210 0.37065 0.37779 0.39251 0.46070 Eigenvalues --- 0.49581 0.57690 0.60948 0.72766 0.75524 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R6 D11 D36 D12 D37 1 0.75911 -0.19192 -0.18663 -0.17386 -0.17118 D1 D4 R18 D28 D31 1 0.16599 0.16273 -0.15999 0.14667 -0.13579 RFO step: Lambda0=4.373989369D-07 Lambda=-2.26121640D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180069 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62408 0.00014 0.00000 -0.00005 -0.00005 2.62403 R2 2.66847 -0.00010 0.00000 -0.00006 -0.00006 2.66842 R3 2.05111 0.00000 0.00000 0.00001 0.00001 2.05112 R4 2.81304 0.00004 0.00000 -0.00002 -0.00002 2.81303 R5 2.06265 0.00002 0.00000 0.00004 0.00004 2.06270 R6 3.66918 -0.00009 0.00000 0.00142 0.00142 3.67061 R7 2.81187 -0.00004 0.00000 -0.00006 -0.00006 2.81181 R8 2.53189 0.00000 0.00000 0.00003 0.00003 2.53192 R9 2.79255 0.00001 0.00000 0.00002 0.00002 2.79257 R10 2.53489 0.00000 0.00000 -0.00001 -0.00001 2.53488 R11 2.62289 0.00019 0.00000 0.00005 0.00005 2.62294 R12 2.06301 0.00001 0.00000 0.00001 0.00001 2.06302 R13 2.06351 0.00000 0.00000 0.00002 0.00002 2.06353 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04314 0.00000 0.00000 0.00000 0.00000 2.04314 R16 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78065 0.00024 0.00000 0.00008 0.00008 2.78073 R19 2.70162 0.00003 0.00000 0.00003 0.00003 2.70165 A1 2.06022 -0.00005 0.00000 -0.00001 -0.00001 2.06020 A2 2.11457 0.00003 0.00000 0.00003 0.00003 2.11460 A3 2.09749 0.00002 0.00000 -0.00003 -0.00003 2.09746 A4 2.08657 0.00001 0.00000 0.00022 0.00022 2.08679 A5 2.11603 0.00004 0.00000 -0.00004 -0.00004 2.11599 A6 1.69962 -0.00008 0.00000 0.00023 0.00023 1.69985 A7 2.04586 -0.00005 0.00000 -0.00025 -0.00025 2.04561 A8 1.59024 0.00005 0.00000 -0.00085 -0.00085 1.58939 A9 1.66585 0.00003 0.00000 0.00085 0.00085 1.66669 A10 2.01214 0.00004 0.00000 0.00012 0.00012 2.01226 A11 2.10578 -0.00002 0.00000 -0.00004 -0.00004 2.10574 A12 2.16508 -0.00002 0.00000 -0.00007 -0.00007 2.16501 A13 2.01050 -0.00004 0.00000 -0.00003 -0.00003 2.01047 A14 2.15236 0.00002 0.00000 0.00010 0.00010 2.15246 A15 2.12033 0.00002 0.00000 -0.00007 -0.00007 2.12026 A16 2.09899 0.00001 0.00000 -0.00007 -0.00007 2.09892 A17 2.03303 -0.00001 0.00000 -0.00001 -0.00001 2.03302 A18 2.09246 -0.00001 0.00000 -0.00001 -0.00001 2.09245 A19 2.09117 0.00002 0.00000 0.00005 0.00005 2.09122 A20 2.08278 -0.00002 0.00000 0.00000 0.00000 2.08278 A21 2.10128 0.00000 0.00000 -0.00004 -0.00004 2.10125 A22 2.15459 0.00000 0.00000 0.00000 0.00000 2.15459 A23 2.15571 0.00000 0.00000 0.00001 0.00001 2.15572 A24 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A27 1.97069 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08165 -0.00012 0.00000 -0.00050 -0.00050 2.08115 A29 2.24494 0.00000 0.00000 -0.00014 -0.00014 2.24480 D1 -0.51392 -0.00001 0.00000 0.00046 0.00046 -0.51346 D2 2.91548 0.00000 0.00000 0.00079 0.00079 2.91627 D3 1.15301 0.00000 0.00000 -0.00036 -0.00036 1.15265 D4 2.78562 0.00000 0.00000 0.00056 0.00056 2.78618 D5 -0.06817 0.00002 0.00000 0.00090 0.00090 -0.06727 D6 -1.83064 0.00002 0.00000 -0.00025 -0.00025 -1.83089 D7 0.00303 0.00003 0.00000 0.00013 0.00013 0.00316 D8 -3.00402 0.00002 0.00000 0.00002 0.00002 -3.00400 D9 2.98828 0.00002 0.00000 0.00003 0.00003 2.98831 D10 -0.01877 0.00001 0.00000 -0.00008 -0.00008 -0.01884 D11 0.54200 -0.00001 0.00000 -0.00124 -0.00124 0.54076 D12 -2.57985 -0.00002 0.00000 -0.00197 -0.00197 -2.58182 D13 -2.87602 0.00000 0.00000 -0.00153 -0.00153 -2.87754 D14 0.28532 -0.00002 0.00000 -0.00226 -0.00226 0.28306 D15 -1.18821 0.00005 0.00000 -0.00103 -0.00103 -1.18924 D16 1.97313 0.00004 0.00000 -0.00177 -0.00177 1.97136 D17 -0.90341 0.00014 0.00000 0.00363 0.00363 -0.89978 D18 1.19092 0.00016 0.00000 0.00374 0.00374 1.19466 D19 -3.04188 0.00011 0.00000 0.00344 0.00344 -3.03844 D20 -0.08200 0.00005 0.00000 0.00139 0.00139 -0.08061 D21 3.06305 0.00003 0.00000 0.00142 0.00142 3.06448 D22 3.03909 0.00006 0.00000 0.00216 0.00216 3.04125 D23 -0.09904 0.00005 0.00000 0.00219 0.00219 -0.09685 D24 -0.02913 0.00001 0.00000 0.00052 0.00052 -0.02862 D25 3.10926 0.00001 0.00000 0.00050 0.00050 3.10976 D26 3.13401 -0.00001 0.00000 -0.00029 -0.00029 3.13372 D27 -0.01078 -0.00001 0.00000 -0.00031 -0.00031 -0.01109 D28 -0.40658 -0.00004 0.00000 -0.00085 -0.00085 -0.40744 D29 3.09668 -0.00002 0.00000 -0.00060 -0.00060 3.09608 D30 2.73162 -0.00002 0.00000 -0.00088 -0.00088 2.73074 D31 -0.04831 -0.00001 0.00000 -0.00063 -0.00063 -0.04893 D32 0.00069 0.00001 0.00000 0.00008 0.00008 0.00077 D33 3.12890 0.00001 0.00000 0.00007 0.00007 3.12897 D34 -3.13723 -0.00001 0.00000 0.00012 0.00012 -3.13711 D35 -0.00902 -0.00001 0.00000 0.00010 0.00010 -0.00892 D36 0.46834 0.00000 0.00000 0.00006 0.00006 0.46840 D37 -2.80924 0.00001 0.00000 0.00017 0.00017 -2.80907 D38 -3.04720 -0.00001 0.00000 -0.00020 -0.00020 -3.04740 D39 -0.04160 0.00000 0.00000 -0.00009 -0.00009 -0.04169 D40 1.86035 0.00001 0.00000 -0.00263 -0.00263 1.85773 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.009826 0.001800 NO RMS Displacement 0.001802 0.001200 NO Predicted change in Energy=-9.119055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067586 1.655684 1.119055 2 6 0 0.708587 1.541377 -0.026645 3 6 0 1.559537 0.335395 -0.220005 4 6 0 1.032064 -0.918267 0.383396 5 6 0 -0.204778 -0.762469 1.176958 6 6 0 -0.532327 0.469016 1.727138 7 1 0 3.094497 1.333862 -1.318519 8 1 0 -0.433263 2.620604 1.455679 9 1 0 0.921191 2.408116 -0.655138 10 6 0 2.723798 0.419260 -0.877743 11 6 0 1.622731 -2.113338 0.234134 12 1 0 -0.634685 -1.675746 1.592795 13 1 0 -1.248110 0.534023 2.549231 14 1 0 2.527753 -2.266842 -0.333525 15 1 0 1.247566 -3.021560 0.680489 16 1 0 3.390807 -0.419672 -1.020064 17 8 0 -0.664078 0.803256 -1.185909 18 16 0 -1.427151 -0.372545 -0.738112 19 8 0 -2.781629 -0.437726 -0.285297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388575 0.000000 3 C 2.486720 1.488589 0.000000 4 C 2.894071 2.514482 1.487947 0.000000 5 C 2.422733 2.755105 2.503920 1.477765 0.000000 6 C 1.412066 2.401162 2.860964 2.485461 1.387999 7 H 4.005510 2.721133 2.135363 3.496031 4.637588 8 H 1.085406 2.160055 3.464297 3.977510 3.402216 9 H 2.166010 1.091531 2.212013 3.486498 3.831056 10 C 3.647982 2.458575 1.339834 2.498282 3.767603 11 C 4.224427 3.776322 2.491290 1.341403 2.460396 12 H 3.412397 3.844066 3.485045 2.194190 1.091703 13 H 2.167294 3.388003 3.948545 3.463984 2.156981 14 H 4.922599 4.231556 2.778842 2.137689 3.465749 15 H 4.878378 4.648756 3.489607 2.135075 2.731167 16 H 4.565459 3.467982 2.136298 2.789617 4.227605 17 O 2.528892 1.942401 2.469074 2.881537 2.871513 18 S 3.067768 2.954769 3.112863 2.757414 2.305153 19 O 3.704132 4.020616 4.409955 3.901580 2.980572 6 7 8 9 10 6 C 0.000000 7 H 4.814337 0.000000 8 H 2.170907 4.668723 0.000000 9 H 3.398244 2.513434 2.516991 0.000000 10 C 4.170159 1.080833 4.500868 2.693417 0.000000 11 C 3.679930 4.057095 5.303724 4.661171 2.977024 12 H 2.151402 5.607164 4.303254 4.914456 4.666049 13 H 1.091975 5.870049 2.492720 4.299544 5.247226 14 H 4.592966 3.775776 5.987988 4.953757 2.747680 15 H 4.055566 5.135844 5.938023 5.601054 4.055439 16 H 4.871125 1.803263 5.476869 3.772076 1.081186 17 O 2.935117 3.798159 3.214656 2.317406 3.423466 18 S 2.754341 4.867648 3.841806 3.640560 4.228099 19 O 3.151417 6.223739 4.230744 4.684707 5.603136 11 12 13 14 15 11 C 0.000000 12 H 2.670837 0.000000 13 H 4.539815 2.484782 0.000000 14 H 1.079289 3.749815 5.514732 0.000000 15 H 1.079281 2.487244 4.728929 1.799084 0.000000 16 H 2.750929 4.960780 5.930342 2.151333 3.775604 17 O 3.968947 3.723910 3.790099 4.509971 4.665516 18 S 3.643817 2.785581 3.414755 4.403783 4.022911 19 O 4.740872 3.109548 3.366084 5.615828 4.882965 16 17 18 19 16 H 0.000000 17 O 4.238531 0.000000 18 S 4.826431 1.471500 0.000000 19 O 6.216041 2.614414 1.429651 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118530 -1.606158 1.175946 2 6 0 -0.681723 -1.553043 0.042406 3 6 0 -1.561634 -0.373290 -0.180836 4 6 0 -1.049418 0.913730 0.362491 5 6 0 0.205443 0.814697 1.136639 6 6 0 0.569552 -0.387165 1.727820 7 1 0 -3.095837 -1.445512 -1.208618 8 1 0 0.510997 -2.549364 1.542607 9 1 0 -0.887895 -2.448070 -0.547391 10 6 0 -2.736252 -0.506840 -0.811387 11 6 0 -1.668075 2.089647 0.178525 12 1 0 0.623762 1.752272 1.507823 13 1 0 1.302188 -0.405031 2.537348 14 1 0 -2.586871 2.202089 -0.376485 15 1 0 -1.303783 3.022256 0.581488 16 1 0 -3.423526 0.312002 -0.972987 17 8 0 0.652479 -0.833302 -1.172007 18 16 0 1.398867 0.374616 -0.785807 19 8 0 2.760091 0.485307 -0.363056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5598445 0.9426011 0.8584977 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7703043921 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\AltReactoin\2Exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001208 -0.000021 -0.000521 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644155341791E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068140 -0.000058174 0.000115639 2 6 0.000012351 0.000008072 -0.000082807 3 6 0.000011477 -0.000004884 -0.000012541 4 6 0.000000134 -0.000009542 -0.000042602 5 6 -0.000013440 -0.000073906 -0.000057604 6 6 -0.000005638 0.000143649 0.000054477 7 1 -0.000000070 -0.000000087 0.000000494 8 1 -0.000003582 0.000000148 0.000006585 9 1 -0.000022006 0.000011774 0.000000884 10 6 -0.000019025 -0.000012104 -0.000031951 11 6 0.000022527 0.000010585 0.000039597 12 1 -0.000013212 -0.000011710 -0.000014572 13 1 -0.000003422 0.000005979 -0.000003364 14 1 0.000002055 0.000000355 0.000001178 15 1 -0.000002099 -0.000001080 -0.000002819 16 1 -0.000000366 0.000000287 -0.000001426 17 8 0.000189888 0.000081342 -0.000037581 18 16 -0.000078132 -0.000086386 0.000042866 19 8 -0.000009300 -0.000004320 0.000025548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189888 RMS 0.000047488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138637 RMS 0.000031371 Search for a saddle point. Step number 6 out of a maximum of 98 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 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04255 0.00123 0.00878 0.01063 0.01293 Eigenvalues --- 0.01708 0.01817 0.01930 0.01997 0.02080 Eigenvalues --- 0.02448 0.02857 0.03753 0.04345 0.04439 Eigenvalues --- 0.04545 0.06650 0.07845 0.08530 0.08563 Eigenvalues --- 0.08700 0.10145 0.10505 0.10700 0.10809 Eigenvalues --- 0.10944 0.13584 0.13717 0.14916 0.15425 Eigenvalues --- 0.17913 0.18649 0.26012 0.26313 0.26853 Eigenvalues --- 0.26926 0.27263 0.27919 0.27946 0.28082 Eigenvalues --- 0.31478 0.37057 0.37776 0.39240 0.46041 Eigenvalues --- 0.49580 0.57691 0.60921 0.72709 0.75524 Eigenvalues --- 0.77067 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D37 D1 1 0.76837 -0.20344 0.19086 -0.18714 0.16255 D11 R18 D4 A29 D30 1 -0.16046 -0.16004 0.15156 0.13137 0.13053 RFO step: Lambda0=3.148141428D-07 Lambda=-4.48880343D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01172316 RMS(Int)= 0.00003034 Iteration 2 RMS(Cart)= 0.00005311 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62403 0.00012 0.00000 0.00003 0.00003 2.62406 R2 2.66842 -0.00006 0.00000 -0.00033 -0.00033 2.66809 R3 2.05112 0.00000 0.00000 0.00012 0.00012 2.05124 R4 2.81303 0.00001 0.00000 -0.00012 -0.00012 2.81290 R5 2.06270 0.00000 0.00000 0.00009 0.00009 2.06278 R6 3.67061 -0.00009 0.00000 0.00254 0.00254 3.67315 R7 2.81181 0.00000 0.00000 0.00012 0.00012 2.81193 R8 2.53192 0.00000 0.00000 0.00011 0.00011 2.53203 R9 2.79257 0.00003 0.00000 0.00027 0.00027 2.79284 R10 2.53488 0.00000 0.00000 -0.00002 -0.00002 2.53486 R11 2.62294 0.00011 0.00000 0.00022 0.00023 2.62316 R12 2.06302 0.00001 0.00000 0.00003 0.00003 2.06305 R13 2.06353 0.00000 0.00000 -0.00001 -0.00001 2.06353 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04314 0.00000 0.00000 -0.00004 -0.00004 2.04311 R16 2.03956 0.00000 0.00000 0.00003 0.00003 2.03959 R17 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R18 2.78073 0.00014 0.00000 0.00034 0.00034 2.78107 R19 2.70165 0.00002 0.00000 0.00022 0.00022 2.70187 A1 2.06020 0.00000 0.00000 0.00059 0.00058 2.06079 A2 2.11460 0.00001 0.00000 -0.00022 -0.00021 2.11438 A3 2.09746 -0.00001 0.00000 -0.00036 -0.00036 2.09710 A4 2.08679 0.00002 0.00000 0.00168 0.00166 2.08846 A5 2.11599 -0.00001 0.00000 -0.00124 -0.00124 2.11476 A6 1.69985 0.00002 0.00000 0.00153 0.00154 1.70139 A7 2.04561 0.00001 0.00000 0.00012 0.00013 2.04573 A8 1.58939 -0.00007 0.00000 -0.00560 -0.00560 1.58379 A9 1.66669 0.00002 0.00000 0.00198 0.00198 1.66867 A10 2.01226 -0.00001 0.00000 0.00004 0.00001 2.01228 A11 2.10574 0.00001 0.00000 0.00017 0.00018 2.10593 A12 2.16501 0.00000 0.00000 -0.00015 -0.00014 2.16487 A13 2.01047 0.00001 0.00000 0.00052 0.00049 2.01096 A14 2.15246 0.00000 0.00000 0.00015 0.00016 2.15262 A15 2.12026 -0.00001 0.00000 -0.00067 -0.00066 2.11960 A16 2.09892 0.00000 0.00000 -0.00121 -0.00123 2.09769 A17 2.03302 0.00000 0.00000 0.00007 0.00007 2.03310 A18 2.09245 0.00000 0.00000 0.00032 0.00032 2.09277 A19 2.09122 -0.00002 0.00000 -0.00046 -0.00047 2.09075 A20 2.08278 0.00000 0.00000 0.00024 0.00024 2.08302 A21 2.10125 0.00001 0.00000 0.00019 0.00020 2.10145 A22 2.15459 0.00000 0.00000 -0.00012 -0.00012 2.15448 A23 2.15572 0.00000 0.00000 0.00010 0.00010 2.15582 A24 1.97287 0.00000 0.00000 0.00001 0.00001 1.97288 A25 2.15853 0.00000 0.00000 0.00003 0.00003 2.15855 A26 2.15391 0.00000 0.00000 -0.00001 -0.00001 2.15390 A27 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97067 A28 2.08115 -0.00008 0.00000 -0.00030 -0.00030 2.08085 A29 2.24480 0.00002 0.00000 -0.00039 -0.00039 2.24441 D1 -0.51346 0.00001 0.00000 0.00235 0.00235 -0.51111 D2 2.91627 -0.00002 0.00000 0.00007 0.00008 2.91634 D3 1.15265 -0.00006 0.00000 -0.00297 -0.00297 1.14968 D4 2.78618 0.00002 0.00000 0.00229 0.00229 2.78847 D5 -0.06727 -0.00001 0.00000 0.00001 0.00001 -0.06726 D6 -1.83089 -0.00004 0.00000 -0.00303 -0.00303 -1.83392 D7 0.00316 -0.00001 0.00000 0.00192 0.00192 0.00508 D8 -3.00400 0.00000 0.00000 0.00218 0.00218 -3.00182 D9 2.98831 -0.00002 0.00000 0.00199 0.00199 2.99031 D10 -0.01884 -0.00001 0.00000 0.00225 0.00225 -0.01659 D11 0.54076 -0.00001 0.00000 -0.01149 -0.01149 0.52927 D12 -2.58182 -0.00002 0.00000 -0.01526 -0.01526 -2.59709 D13 -2.87754 0.00001 0.00000 -0.00954 -0.00954 -2.88708 D14 0.28306 0.00000 0.00000 -0.01331 -0.01331 0.26975 D15 -1.18924 0.00000 0.00000 -0.01021 -0.01021 -1.19945 D16 1.97136 -0.00001 0.00000 -0.01398 -0.01398 1.95738 D17 -0.89978 0.00001 0.00000 0.00210 0.00210 -0.89767 D18 1.19466 0.00002 0.00000 0.00304 0.00304 1.19770 D19 -3.03844 0.00002 0.00000 0.00264 0.00264 -3.03580 D20 -0.08061 0.00001 0.00000 0.01509 0.01509 -0.06552 D21 3.06448 0.00002 0.00000 0.01793 0.01793 3.08241 D22 3.04125 0.00002 0.00000 0.01901 0.01901 3.06026 D23 -0.09685 0.00003 0.00000 0.02185 0.02185 -0.07500 D24 -0.02862 0.00000 0.00000 0.00316 0.00316 -0.02545 D25 3.10976 0.00001 0.00000 0.00330 0.00330 3.11307 D26 3.13372 0.00000 0.00000 -0.00095 -0.00095 3.13277 D27 -0.01109 0.00000 0.00000 -0.00081 -0.00081 -0.01190 D28 -0.40744 -0.00002 0.00000 -0.01129 -0.01129 -0.41873 D29 3.09608 -0.00002 0.00000 -0.00891 -0.00891 3.08717 D30 2.73074 -0.00002 0.00000 -0.01407 -0.01407 2.71666 D31 -0.04893 -0.00002 0.00000 -0.01169 -0.01169 -0.06063 D32 0.00077 0.00000 0.00000 -0.00027 -0.00027 0.00051 D33 3.12897 0.00000 0.00000 -0.00018 -0.00018 3.12879 D34 -3.13711 0.00000 0.00000 0.00275 0.00275 -3.13437 D35 -0.00892 0.00001 0.00000 0.00283 0.00283 -0.00608 D36 0.46840 0.00001 0.00000 0.00229 0.00228 0.47068 D37 -2.80907 -0.00001 0.00000 0.00202 0.00202 -2.80705 D38 -3.04740 0.00001 0.00000 -0.00024 -0.00025 -3.04765 D39 -0.04169 -0.00001 0.00000 -0.00051 -0.00051 -0.04219 D40 1.85773 -0.00004 0.00000 -0.00759 -0.00759 1.85014 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.041238 0.001800 NO RMS Displacement 0.011725 0.001200 NO Predicted change in Energy=-2.093570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066729 1.653346 1.124925 2 6 0 0.711823 1.542794 -0.019549 3 6 0 1.558359 0.335065 -0.220722 4 6 0 1.032441 -0.918109 0.385197 5 6 0 -0.209181 -0.764363 1.171932 6 6 0 -0.536480 0.465441 1.726305 7 1 0 3.084973 1.329914 -1.334018 8 1 0 -0.430410 2.617694 1.465536 9 1 0 0.927630 2.412993 -0.642221 10 6 0 2.715823 0.415848 -0.890840 11 6 0 1.629893 -2.111090 0.246716 12 1 0 -0.642198 -1.678822 1.581942 13 1 0 -1.255532 0.528491 2.545688 14 1 0 2.539807 -2.263296 -0.313453 15 1 0 1.255743 -3.018721 0.695137 16 1 0 3.378214 -0.425190 -1.041886 17 8 0 -0.657616 0.808551 -1.187316 18 16 0 -1.423830 -0.367593 -0.745226 19 8 0 -2.777806 -0.430525 -0.290229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388591 0.000000 3 C 2.487878 1.488524 0.000000 4 C 2.892706 2.514490 1.488010 0.000000 5 C 2.422358 2.755149 2.504480 1.477908 0.000000 6 C 1.411893 2.401448 2.862911 2.484812 1.388118 7 H 4.010515 2.721210 2.135346 3.496026 4.638667 8 H 1.085471 2.159996 3.465409 3.976049 3.401977 9 H 2.165322 1.091577 2.212073 3.487523 3.831329 10 C 3.652027 2.458693 1.339891 2.498297 3.768762 11 C 4.221463 3.776853 2.491443 1.341391 2.460059 12 H 3.412238 3.844080 3.485367 2.194378 1.091718 13 H 2.167284 3.388176 3.950749 3.463407 2.157204 14 H 4.919658 4.232520 2.779086 2.137707 3.465559 15 H 4.874614 4.649091 3.489736 2.135064 2.730470 16 H 4.569793 3.468108 2.136392 2.789657 4.229117 17 O 2.531656 1.943748 2.463542 2.882784 2.870749 18 S 3.069753 2.955875 3.108421 2.759382 2.303973 19 O 3.700692 4.018055 4.403781 3.900246 2.974424 6 7 8 9 10 6 C 0.000000 7 H 4.819523 0.000000 8 H 2.170585 4.674804 0.000000 9 H 3.398013 2.511129 2.515714 0.000000 10 C 4.174850 1.080831 4.505487 2.692217 0.000000 11 C 3.677073 4.056659 5.300166 4.663766 2.976355 12 H 2.151716 5.607773 4.303307 4.914693 4.666754 13 H 1.091971 5.876595 2.492453 4.298873 5.253005 14 H 4.590224 3.774906 5.984233 4.957306 2.746301 15 H 4.051513 5.135580 5.933447 5.603544 4.055048 16 H 4.876570 1.803253 5.481963 3.770992 1.081167 17 O 2.936253 3.781576 3.219044 2.320424 3.409135 18 S 2.754960 4.853608 3.845295 3.643025 4.215650 19 O 3.145268 6.209736 4.229021 4.683989 5.590800 11 12 13 14 15 11 C 0.000000 12 H 2.670595 0.000000 13 H 4.536335 2.485401 0.000000 14 H 1.079305 3.749571 5.511203 0.000000 15 H 1.079289 2.486751 4.723744 1.799094 0.000000 16 H 2.749433 4.961832 5.937322 2.147597 3.774723 17 O 3.976613 3.722372 3.790944 4.519225 4.674675 18 S 3.653622 2.783160 3.414881 4.414808 4.035249 19 O 4.747676 3.102272 3.358491 5.624642 4.892773 16 17 18 19 16 H 0.000000 17 O 4.222700 0.000000 18 S 4.811543 1.471680 0.000000 19 O 6.201742 2.614437 1.429768 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124630 -1.592888 1.194770 2 6 0 -0.677757 -1.554994 0.062108 3 6 0 -1.557942 -0.378854 -0.178041 4 6 0 -1.052363 0.913710 0.358468 5 6 0 0.207248 0.827101 1.126643 6 6 0 0.575621 -0.367074 1.730893 7 1 0 -3.079713 -1.461448 -1.213369 8 1 0 0.518704 -2.531123 1.572484 9 1 0 -0.883298 -2.458403 -0.515079 10 6 0 -2.725368 -0.518943 -0.820534 11 6 0 -1.682042 2.084087 0.176662 12 1 0 0.624796 1.769988 1.485065 13 1 0 1.311255 -0.374218 2.537857 14 1 0 -2.605824 2.187804 -0.371762 15 1 0 -1.322440 3.020532 0.574933 16 1 0 -3.411362 0.297821 -0.997259 17 8 0 0.650712 -0.843428 -1.165490 18 16 0 1.395331 0.370341 -0.793805 19 8 0 2.755591 0.487267 -0.369237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5573746 0.9428052 0.8602701 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8005203736 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\AltReactoin\2Exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004125 -0.000393 -0.001565 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644293605103E-02 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026961 0.000032442 -0.000017656 2 6 0.000006682 -0.000041601 -0.000032124 3 6 0.000004413 -0.000020624 0.000034755 4 6 0.000064904 -0.000024543 0.000057392 5 6 0.000098899 -0.000068472 -0.000101808 6 6 -0.000031305 -0.000010742 -0.000024684 7 1 0.000001234 0.000000644 -0.000001126 8 1 0.000006960 0.000006971 -0.000011808 9 1 -0.000027882 -0.000043166 -0.000053732 10 6 0.000021174 0.000018823 0.000039572 11 6 -0.000008863 0.000002079 -0.000033446 12 1 -0.000001020 0.000004240 0.000014056 13 1 0.000001297 -0.000001231 0.000003007 14 1 -0.000006018 -0.000001697 -0.000005006 15 1 0.000002456 0.000002328 0.000003456 16 1 -0.000000402 -0.000002315 -0.000000608 17 8 -0.000043651 0.000084103 0.000000172 18 16 0.000066692 0.000072102 0.000264635 19 8 -0.000128608 -0.000009343 -0.000135048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264635 RMS 0.000055311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354567 RMS 0.000074843 Search for a saddle point. Step number 7 out of a maximum of 98 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04888 0.00086 0.00977 0.01061 0.01233 Eigenvalues --- 0.01711 0.01817 0.01926 0.01997 0.02068 Eigenvalues --- 0.02479 0.02859 0.03824 0.04408 0.04474 Eigenvalues --- 0.04688 0.06725 0.07849 0.08530 0.08557 Eigenvalues --- 0.08691 0.10140 0.10504 0.10699 0.10809 Eigenvalues --- 0.10943 0.13590 0.13716 0.14918 0.15437 Eigenvalues --- 0.17921 0.18660 0.26012 0.26310 0.26853 Eigenvalues --- 0.26926 0.27264 0.27916 0.27945 0.28081 Eigenvalues --- 0.31101 0.37061 0.37772 0.39241 0.46049 Eigenvalues --- 0.49582 0.57696 0.60902 0.72624 0.75523 Eigenvalues --- 0.77059 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R18 D37 1 0.77536 -0.19760 0.18769 -0.18241 -0.18086 D1 D4 D11 R2 A29 1 0.14722 0.14615 -0.14327 0.13759 0.13442 RFO step: Lambda0=8.167252936D-08 Lambda=-5.71078202D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00221835 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62406 -0.00005 0.00000 -0.00009 -0.00009 2.62396 R2 2.66809 0.00007 0.00000 0.00026 0.00026 2.66835 R3 2.05124 0.00000 0.00000 -0.00004 -0.00004 2.05121 R4 2.81290 0.00006 0.00000 0.00001 0.00001 2.81291 R5 2.06278 -0.00001 0.00000 -0.00003 -0.00003 2.06275 R6 3.67315 -0.00006 0.00000 0.00077 0.00077 3.67392 R7 2.81193 -0.00007 0.00000 -0.00018 -0.00018 2.81175 R8 2.53203 0.00000 0.00000 0.00004 0.00004 2.53206 R9 2.79284 -0.00007 0.00000 -0.00012 -0.00012 2.79272 R10 2.53486 0.00000 0.00000 -0.00002 -0.00002 2.53485 R11 2.62316 0.00009 0.00000 -0.00003 -0.00003 2.62314 R12 2.06305 0.00000 0.00000 0.00002 0.00002 2.06307 R13 2.06353 0.00000 0.00000 -0.00003 -0.00003 2.06350 R14 2.04248 0.00000 0.00000 0.00001 0.00001 2.04249 R15 2.04311 0.00000 0.00000 0.00002 0.00002 2.04313 R16 2.03959 0.00000 0.00000 0.00000 0.00000 2.03959 R17 2.03956 0.00000 0.00000 0.00001 0.00001 2.03957 R18 2.78107 0.00002 0.00000 -0.00021 -0.00021 2.78086 R19 2.70187 0.00008 0.00000 -0.00011 -0.00011 2.70176 A1 2.06079 -0.00009 0.00000 -0.00020 -0.00020 2.06059 A2 2.11438 0.00002 0.00000 0.00002 0.00002 2.11440 A3 2.09710 0.00007 0.00000 0.00014 0.00014 2.09724 A4 2.08846 -0.00001 0.00000 0.00002 0.00002 2.08847 A5 2.11476 0.00010 0.00000 0.00078 0.00077 2.11553 A6 1.70139 -0.00020 0.00000 -0.00220 -0.00220 1.69918 A7 2.04573 -0.00009 0.00000 -0.00045 -0.00045 2.04528 A8 1.58379 0.00025 0.00000 0.00271 0.00271 1.58650 A9 1.66867 -0.00005 0.00000 -0.00165 -0.00165 1.66702 A10 2.01228 0.00010 0.00000 0.00037 0.00037 2.01264 A11 2.10593 -0.00006 0.00000 -0.00026 -0.00026 2.10567 A12 2.16487 -0.00004 0.00000 -0.00011 -0.00011 2.16476 A13 2.01096 -0.00007 0.00000 -0.00022 -0.00022 2.01073 A14 2.15262 0.00002 0.00000 0.00010 0.00010 2.15271 A15 2.11960 0.00005 0.00000 0.00013 0.00013 2.11973 A16 2.09769 0.00001 0.00000 0.00022 0.00022 2.09790 A17 2.03310 0.00000 0.00000 0.00008 0.00008 2.03317 A18 2.09277 -0.00002 0.00000 0.00001 0.00001 2.09278 A19 2.09075 0.00005 0.00000 0.00018 0.00018 2.09093 A20 2.08302 -0.00002 0.00000 -0.00018 -0.00018 2.08284 A21 2.10145 -0.00002 0.00000 0.00003 0.00003 2.10147 A22 2.15448 0.00000 0.00000 0.00003 0.00003 2.15451 A23 2.15582 0.00000 0.00000 -0.00001 -0.00001 2.15581 A24 1.97288 0.00000 0.00000 -0.00002 -0.00002 1.97286 A25 2.15855 0.00000 0.00000 0.00001 0.00001 2.15857 A26 2.15390 0.00000 0.00000 -0.00001 -0.00001 2.15388 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97067 A28 2.08085 0.00007 0.00000 -0.00108 -0.00108 2.07977 A29 2.24441 -0.00005 0.00000 0.00048 0.00048 2.24488 D1 -0.51111 -0.00002 0.00000 0.00028 0.00028 -0.51083 D2 2.91634 0.00000 0.00000 -0.00104 -0.00104 2.91530 D3 1.14968 0.00016 0.00000 0.00215 0.00215 1.15183 D4 2.78847 -0.00003 0.00000 0.00058 0.00058 2.78905 D5 -0.06726 -0.00001 0.00000 -0.00074 -0.00074 -0.06800 D6 -1.83392 0.00014 0.00000 0.00246 0.00246 -1.83147 D7 0.00508 0.00006 0.00000 0.00026 0.00026 0.00535 D8 -3.00182 0.00002 0.00000 0.00003 0.00003 -3.00179 D9 2.99031 0.00007 0.00000 -0.00005 -0.00005 2.99026 D10 -0.01659 0.00003 0.00000 -0.00028 -0.00028 -0.01687 D11 0.52927 0.00001 0.00000 -0.00023 -0.00023 0.52904 D12 -2.59709 0.00001 0.00000 -0.00001 -0.00001 -2.59710 D13 -2.88708 0.00003 0.00000 0.00124 0.00124 -2.88585 D14 0.26975 0.00003 0.00000 0.00145 0.00145 0.27120 D15 -1.19945 0.00010 0.00000 0.00075 0.00075 -1.19870 D16 1.95738 0.00010 0.00000 0.00096 0.00096 1.95835 D17 -0.89767 0.00017 0.00000 -0.00285 -0.00285 -0.90052 D18 1.19770 0.00018 0.00000 -0.00260 -0.00260 1.19510 D19 -3.03580 0.00012 0.00000 -0.00285 -0.00285 -3.03865 D20 -0.06552 0.00004 0.00000 -0.00011 -0.00011 -0.06563 D21 3.08241 0.00000 0.00000 -0.00042 -0.00042 3.08199 D22 3.06026 0.00004 0.00000 -0.00034 -0.00034 3.05992 D23 -0.07500 0.00000 0.00000 -0.00065 -0.00065 -0.07565 D24 -0.02545 0.00000 0.00000 -0.00009 -0.00009 -0.02554 D25 3.11307 0.00000 0.00000 -0.00011 -0.00011 3.11295 D26 3.13277 0.00000 0.00000 0.00014 0.00014 3.13291 D27 -0.01190 0.00000 0.00000 0.00012 0.00012 -0.01178 D28 -0.41873 -0.00001 0.00000 0.00055 0.00055 -0.41818 D29 3.08717 -0.00001 0.00000 -0.00034 -0.00034 3.08683 D30 2.71666 0.00002 0.00000 0.00085 0.00085 2.71751 D31 -0.06063 0.00003 0.00000 -0.00004 -0.00004 -0.06066 D32 0.00051 0.00001 0.00000 -0.00004 -0.00004 0.00047 D33 3.12879 0.00001 0.00000 0.00001 0.00001 3.12880 D34 -3.13437 -0.00002 0.00000 -0.00037 -0.00037 -3.13473 D35 -0.00608 -0.00002 0.00000 -0.00032 -0.00032 -0.00640 D36 0.47068 -0.00001 0.00000 -0.00060 -0.00060 0.47008 D37 -2.80705 0.00003 0.00000 -0.00038 -0.00038 -2.80743 D38 -3.04765 -0.00002 0.00000 0.00033 0.00033 -3.04732 D39 -0.04219 0.00002 0.00000 0.00055 0.00055 -0.04164 D40 1.85014 0.00035 0.00000 0.01326 0.01326 1.86340 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.011818 0.001800 NO RMS Displacement 0.002217 0.001200 NO Predicted change in Energy=-2.814492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066252 1.653354 1.124807 2 6 0 0.712341 1.542533 -0.019552 3 6 0 1.558811 0.334708 -0.220467 4 6 0 1.033392 -0.918456 0.385671 5 6 0 -0.207981 -0.764614 1.172659 6 6 0 -0.535765 0.465315 1.726431 7 1 0 3.085279 1.329707 -1.333909 8 1 0 -0.430329 2.617705 1.464926 9 1 0 0.927694 2.411874 -0.643554 10 6 0 2.716278 0.415636 -0.890599 11 6 0 1.630795 -2.111419 0.246896 12 1 0 -0.641096 -1.679016 1.582727 13 1 0 -1.254888 0.528511 2.545721 14 1 0 2.540394 -2.263637 -0.313786 15 1 0 1.256893 -3.019048 0.695542 16 1 0 3.378848 -0.425297 -1.041510 17 8 0 -0.661136 0.811504 -1.185268 18 16 0 -1.425785 -0.365200 -0.742334 19 8 0 -2.782569 -0.431730 -0.296483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388541 0.000000 3 C 2.487854 1.488529 0.000000 4 C 2.893052 2.514706 1.487914 0.000000 5 C 2.422591 2.755229 2.504169 1.477845 0.000000 6 C 1.412031 2.401380 2.862642 2.484897 1.388103 7 H 4.010259 2.720968 2.135388 3.495917 4.638386 8 H 1.085451 2.159945 3.465444 3.976393 3.402196 9 H 2.165729 1.091562 2.211771 3.487345 3.831248 10 C 3.651887 2.458533 1.339909 2.498153 3.768463 11 C 4.221873 3.777025 2.491414 1.341383 2.460085 12 H 3.412452 3.844147 3.485137 2.194381 1.091730 13 H 2.167285 3.388046 3.950475 3.463489 2.157194 14 H 4.920058 4.232644 2.779138 2.137710 3.465566 15 H 4.875072 4.649292 3.489685 2.135054 2.730562 16 H 4.569730 3.467998 2.136411 2.789483 4.228832 17 O 2.529633 1.944154 2.467051 2.886527 2.872163 18 S 3.067427 2.955240 3.109667 2.761529 2.304296 19 O 3.707563 4.023531 4.409170 3.906891 2.982900 6 7 8 9 10 6 C 0.000000 7 H 4.819213 0.000000 8 H 2.170780 4.674603 0.000000 9 H 3.398181 2.510547 2.516402 0.000000 10 C 4.174578 1.080838 4.505412 2.691659 0.000000 11 C 3.677304 4.056577 5.300607 4.663414 2.976268 12 H 2.151720 5.607589 4.303500 4.914551 4.666569 13 H 1.091956 5.876265 2.492538 4.299092 5.252732 14 H 4.590470 3.774874 5.984689 4.956808 2.746298 15 H 4.051807 5.135497 5.933940 5.603254 4.054960 16 H 4.876360 1.803252 5.481962 3.770419 1.081176 17 O 2.934886 3.785004 3.215456 2.319271 3.413278 18 S 2.752580 4.855138 3.841959 3.641533 4.217626 19 O 3.153569 6.213739 4.234932 4.687493 5.595383 11 12 13 14 15 11 C 0.000000 12 H 2.670750 0.000000 13 H 4.536628 2.485412 0.000000 14 H 1.079307 3.749723 5.511536 0.000000 15 H 1.079294 2.486995 4.724128 1.799100 0.000000 16 H 2.749306 4.961692 5.937127 2.147576 3.774597 17 O 3.980894 3.723559 3.788523 4.523911 4.678612 18 S 3.656575 2.783480 3.411633 4.417951 4.038212 19 O 4.753356 3.110154 3.366601 5.629397 4.898528 16 17 18 19 16 H 0.000000 17 O 4.227507 0.000000 18 S 4.814313 1.471567 0.000000 19 O 6.206300 2.614583 1.429710 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123009 -1.590836 1.196657 2 6 0 -0.678081 -1.554671 0.063083 3 6 0 -1.558634 -0.379286 -0.179439 4 6 0 -1.054996 0.914291 0.356185 5 6 0 0.203500 0.829394 1.126253 6 6 0 0.572361 -0.363889 1.731932 7 1 0 -3.078340 -1.464352 -1.215301 8 1 0 0.517595 -2.528339 1.575594 9 1 0 -0.881960 -2.458170 -0.514526 10 6 0 -2.725198 -0.521099 -0.823159 11 6 0 -1.685132 2.084003 0.171769 12 1 0 0.620135 1.772963 1.483981 13 1 0 1.307098 -0.369654 2.539703 14 1 0 -2.608011 2.186415 -0.378424 15 1 0 -1.326833 3.021203 0.569455 16 1 0 -3.411656 0.294902 -1.001654 17 8 0 0.655581 -0.846927 -1.161734 18 16 0 1.397439 0.368357 -0.789924 19 8 0 2.759667 0.489911 -0.373232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5578646 0.9416928 0.8590424 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7357526290 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\AltReactoin\2Exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000825 0.000641 -0.000236 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644244152465E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068725 0.000037423 -0.000035718 2 6 -0.000023220 0.000010651 0.000026004 3 6 -0.000034409 0.000028948 -0.000047197 4 6 -0.000036156 0.000013637 -0.000019776 5 6 -0.000088787 0.000080415 0.000080459 6 6 0.000009532 -0.000067360 0.000025372 7 1 -0.000001486 -0.000000557 -0.000001817 8 1 0.000005970 0.000000780 0.000002270 9 1 -0.000011318 0.000011654 0.000021865 10 6 0.000020813 0.000009500 0.000033736 11 6 -0.000019595 -0.000008292 -0.000021404 12 1 0.000013536 0.000000668 0.000009453 13 1 0.000004809 -0.000001598 0.000004510 14 1 0.000001910 0.000000955 0.000000978 15 1 -0.000000172 -0.000000990 0.000000130 16 1 0.000001441 0.000001568 0.000003476 17 8 0.000020624 -0.000121438 0.000076870 18 16 -0.000045479 -0.000010168 -0.000277353 19 8 0.000113262 0.000014204 0.000118140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277353 RMS 0.000054904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311256 RMS 0.000060842 Search for a saddle point. Step number 8 out of a maximum of 98 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04988 0.00216 0.00563 0.01031 0.01180 Eigenvalues --- 0.01711 0.01809 0.01923 0.01994 0.02064 Eigenvalues --- 0.02473 0.02861 0.03847 0.04420 0.04508 Eigenvalues --- 0.05409 0.06732 0.07847 0.08530 0.08578 Eigenvalues --- 0.08842 0.10139 0.10504 0.10701 0.10809 Eigenvalues --- 0.10944 0.13685 0.14177 0.14920 0.15480 Eigenvalues --- 0.17921 0.20154 0.26014 0.26311 0.26853 Eigenvalues --- 0.26926 0.27263 0.27937 0.27949 0.28082 Eigenvalues --- 0.30982 0.37125 0.37843 0.39275 0.46057 Eigenvalues --- 0.49592 0.57700 0.60927 0.72679 0.75524 Eigenvalues --- 0.77060 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R18 D37 1 0.77607 -0.19765 0.18577 -0.18153 -0.17824 D1 D11 D4 D30 A29 1 0.15091 -0.14920 0.14872 0.13650 0.13645 RFO step: Lambda0=6.557657202D-08 Lambda=-3.70427172D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00586019 RMS(Int)= 0.00000803 Iteration 2 RMS(Cart)= 0.00001340 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62396 -0.00001 0.00000 -0.00008 -0.00008 2.62389 R2 2.66835 0.00001 0.00000 0.00011 0.00012 2.66847 R3 2.05121 0.00000 0.00000 -0.00002 -0.00002 2.05118 R4 2.81291 -0.00007 0.00000 0.00001 0.00001 2.81293 R5 2.06275 -0.00001 0.00000 -0.00004 -0.00004 2.06271 R6 3.67392 0.00003 0.00000 -0.00077 -0.00077 3.67315 R7 2.81175 0.00005 0.00000 0.00010 0.00010 2.81185 R8 2.53206 0.00000 0.00000 -0.00007 -0.00007 2.53199 R9 2.79272 0.00006 0.00000 -0.00003 -0.00003 2.79269 R10 2.53485 0.00000 0.00000 0.00002 0.00002 2.53487 R11 2.62314 -0.00010 0.00000 -0.00019 -0.00019 2.62295 R12 2.06307 0.00000 0.00000 -0.00004 -0.00004 2.06303 R13 2.06350 0.00000 0.00000 0.00002 0.00002 2.06352 R14 2.04249 0.00000 0.00000 -0.00001 -0.00001 2.04247 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R17 2.03957 0.00000 0.00000 -0.00002 -0.00002 2.03955 R18 2.78086 -0.00009 0.00000 -0.00020 -0.00020 2.78066 R19 2.70176 -0.00007 0.00000 -0.00006 -0.00006 2.70171 A1 2.06059 0.00006 0.00000 -0.00006 -0.00006 2.06052 A2 2.11440 -0.00003 0.00000 0.00010 0.00010 2.11450 A3 2.09724 -0.00004 0.00000 0.00000 0.00000 2.09724 A4 2.08847 0.00001 0.00000 -0.00078 -0.00078 2.08769 A5 2.11553 -0.00008 0.00000 0.00003 0.00003 2.11556 A6 1.69918 0.00017 0.00000 0.00115 0.00115 1.70033 A7 2.04528 0.00007 0.00000 0.00038 0.00039 2.04567 A8 1.58650 -0.00017 0.00000 0.00015 0.00015 1.58665 A9 1.66702 0.00001 0.00000 -0.00001 -0.00001 1.66701 A10 2.01264 -0.00007 0.00000 -0.00027 -0.00027 2.01237 A11 2.10567 0.00003 0.00000 0.00010 0.00011 2.10577 A12 2.16476 0.00004 0.00000 0.00014 0.00014 2.16490 A13 2.01073 0.00005 0.00000 0.00000 -0.00001 2.01073 A14 2.15271 -0.00002 0.00000 -0.00017 -0.00017 2.15254 A15 2.11973 -0.00003 0.00000 0.00018 0.00018 2.11991 A16 2.09790 -0.00001 0.00000 0.00047 0.00046 2.09837 A17 2.03317 0.00000 0.00000 -0.00009 -0.00009 2.03309 A18 2.09278 0.00001 0.00000 -0.00009 -0.00009 2.09269 A19 2.09093 -0.00004 0.00000 0.00008 0.00008 2.09102 A20 2.08284 0.00002 0.00000 -0.00004 -0.00004 2.08280 A21 2.10147 0.00002 0.00000 -0.00005 -0.00005 2.10142 A22 2.15451 0.00000 0.00000 0.00002 0.00002 2.15453 A23 2.15581 0.00000 0.00000 -0.00004 -0.00004 2.15578 A24 1.97286 0.00000 0.00000 0.00001 0.00001 1.97287 A25 2.15857 0.00000 0.00000 -0.00004 -0.00004 2.15853 A26 2.15388 0.00000 0.00000 0.00003 0.00003 2.15391 A27 1.97067 0.00000 0.00000 0.00001 0.00001 1.97068 A28 2.07977 0.00003 0.00000 0.00101 0.00101 2.08078 A29 2.24488 0.00003 0.00000 -0.00001 -0.00001 2.24488 D1 -0.51083 0.00000 0.00000 -0.00106 -0.00106 -0.51189 D2 2.91530 0.00000 0.00000 0.00038 0.00038 2.91568 D3 1.15183 -0.00010 0.00000 -0.00035 -0.00035 1.15148 D4 2.78905 0.00001 0.00000 -0.00131 -0.00131 2.78774 D5 -0.06800 0.00000 0.00000 0.00012 0.00012 -0.06787 D6 -1.83147 -0.00010 0.00000 -0.00061 -0.00061 -1.83208 D7 0.00535 -0.00005 0.00000 -0.00133 -0.00133 0.00402 D8 -3.00179 -0.00002 0.00000 -0.00122 -0.00122 -3.00300 D9 2.99026 -0.00005 0.00000 -0.00106 -0.00106 2.98920 D10 -0.01687 -0.00002 0.00000 -0.00096 -0.00096 -0.01783 D11 0.52904 0.00002 0.00000 0.00567 0.00567 0.53472 D12 -2.59710 0.00003 0.00000 0.00737 0.00737 -2.58973 D13 -2.88585 0.00000 0.00000 0.00425 0.00425 -2.88160 D14 0.27120 0.00001 0.00000 0.00594 0.00594 0.27714 D15 -1.19870 -0.00007 0.00000 0.00434 0.00434 -1.19436 D16 1.95835 -0.00006 0.00000 0.00604 0.00604 1.96439 D17 -0.90052 -0.00014 0.00000 0.00295 0.00295 -0.89757 D18 1.19510 -0.00015 0.00000 0.00229 0.00229 1.19738 D19 -3.03865 -0.00010 0.00000 0.00269 0.00269 -3.03595 D20 -0.06563 -0.00006 0.00000 -0.00748 -0.00748 -0.07311 D21 3.08199 -0.00003 0.00000 -0.00842 -0.00842 3.07357 D22 3.05992 -0.00006 0.00000 -0.00924 -0.00924 3.05068 D23 -0.07565 -0.00004 0.00000 -0.01018 -0.01018 -0.08583 D24 -0.02554 -0.00001 0.00000 -0.00150 -0.00150 -0.02704 D25 3.11295 -0.00001 0.00000 -0.00153 -0.00153 3.11142 D26 3.13291 0.00000 0.00000 0.00036 0.00036 3.13327 D27 -0.01178 0.00000 0.00000 0.00032 0.00032 -0.01146 D28 -0.41818 0.00002 0.00000 0.00542 0.00542 -0.41276 D29 3.08683 0.00002 0.00000 0.00459 0.00459 3.09142 D30 2.71751 0.00000 0.00000 0.00634 0.00634 2.72385 D31 -0.06066 0.00000 0.00000 0.00551 0.00551 -0.05515 D32 0.00047 -0.00001 0.00000 0.00006 0.00006 0.00053 D33 3.12880 -0.00001 0.00000 0.00003 0.00003 3.12883 D34 -3.13473 0.00001 0.00000 -0.00094 -0.00094 -3.13567 D35 -0.00640 0.00001 0.00000 -0.00097 -0.00097 -0.00737 D36 0.47008 0.00002 0.00000 -0.00080 -0.00080 0.46928 D37 -2.80743 -0.00002 0.00000 -0.00091 -0.00091 -2.80834 D38 -3.04732 0.00001 0.00000 0.00006 0.00006 -3.04725 D39 -0.04164 -0.00002 0.00000 -0.00004 -0.00004 -0.04168 D40 1.86340 -0.00031 0.00000 -0.00799 -0.00799 1.85541 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.019889 0.001800 NO RMS Displacement 0.005860 0.001200 NO Predicted change in Energy=-1.819343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067135 1.654368 1.121898 2 6 0 0.710427 1.542010 -0.022964 3 6 0 1.559147 0.335157 -0.220250 4 6 0 1.032594 -0.918308 0.384407 5 6 0 -0.206560 -0.763656 1.174699 6 6 0 -0.534249 0.466955 1.726761 7 1 0 3.089869 1.331901 -1.326210 8 1 0 -0.432143 2.618945 1.460334 9 1 0 0.924156 2.410226 -0.649046 10 6 0 2.720002 0.417541 -0.884238 11 6 0 1.626812 -2.112274 0.240574 12 1 0 -0.638053 -1.677582 1.587474 13 1 0 -1.251761 0.531040 2.547408 14 1 0 2.534275 -2.265046 -0.323395 15 1 0 1.252283 -3.020236 0.687999 16 1 0 3.384744 -0.422412 -1.030985 17 8 0 -0.661227 0.805656 -1.186798 18 16 0 -1.426714 -0.369262 -0.740934 19 8 0 -2.781544 -0.432592 -0.288815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388501 0.000000 3 C 2.487262 1.488536 0.000000 4 C 2.893434 2.514539 1.487966 0.000000 5 C 2.422616 2.755241 2.504195 1.477830 0.000000 6 C 1.412092 2.401354 2.861910 2.485129 1.388004 7 H 4.007978 2.721092 2.135359 3.496002 4.638141 8 H 1.085439 2.159960 3.464864 3.976837 3.402126 9 H 2.165691 1.091539 2.212010 3.486964 3.831199 10 C 3.649994 2.458580 1.339870 2.498259 3.768184 11 C 4.223006 3.776639 2.491356 1.341394 2.460206 12 H 3.412419 3.844175 3.485208 2.194295 1.091710 13 H 2.167322 3.388075 3.949621 3.463735 2.157084 14 H 4.921180 4.232062 2.778951 2.137693 3.465636 15 H 4.876582 4.648996 3.489662 2.135072 2.730797 16 H 4.567646 3.468001 2.136354 2.789598 4.228351 17 O 2.530481 1.943749 2.466909 2.882666 2.871607 18 S 3.068172 2.955641 3.111701 2.759718 2.305205 19 O 3.703178 4.020397 4.408598 3.903434 2.980272 6 7 8 9 10 6 C 0.000000 7 H 4.816949 0.000000 8 H 2.170823 4.671817 0.000000 9 H 3.398191 2.512300 2.516464 0.000000 10 C 4.172518 1.080831 4.503244 2.692800 0.000000 11 C 3.678500 4.056808 5.302032 4.662419 2.976614 12 H 2.151561 5.607491 4.303337 4.914539 4.666416 13 H 1.091967 5.873334 2.492559 4.299217 5.250140 14 H 4.591602 3.775229 5.986208 4.955471 2.746873 15 H 4.053544 5.135646 5.935836 5.602255 4.055174 16 H 4.873874 1.803253 5.479520 3.771499 1.081174 17 O 2.935927 3.790395 3.216801 2.318892 3.416853 18 S 2.754138 4.861690 3.842413 3.641509 4.223133 19 O 3.149931 6.217968 4.229786 4.684399 5.598595 11 12 13 14 15 11 C 0.000000 12 H 2.670714 0.000000 13 H 4.538147 2.485180 0.000000 14 H 1.079300 3.749694 5.513046 0.000000 15 H 1.079285 2.486995 4.726436 1.799093 0.000000 16 H 2.750059 4.961319 5.933898 2.149251 3.775048 17 O 3.973264 3.723385 3.790572 4.515075 4.670528 18 S 3.650408 2.784812 3.413846 4.411096 4.030699 19 O 4.747125 3.108861 3.363477 5.622901 4.890994 16 17 18 19 16 H 0.000000 17 O 4.231112 0.000000 18 S 4.820486 1.471461 0.000000 19 O 6.210800 2.614456 1.429681 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121679 -1.598320 1.186397 2 6 0 -0.679531 -1.554071 0.053242 3 6 0 -1.560034 -0.376682 -0.179588 4 6 0 -1.052034 0.913787 0.359548 5 6 0 0.204946 0.822238 1.131300 6 6 0 0.571830 -0.375166 1.729779 7 1 0 -3.087158 -1.455619 -1.210872 8 1 0 0.515601 -2.538545 1.559195 9 1 0 -0.884343 -2.453581 -0.530189 10 6 0 -2.730801 -0.514551 -0.816416 11 6 0 -1.676850 2.086447 0.175668 12 1 0 0.622367 1.762994 1.495400 13 1 0 1.305833 -0.386803 2.538170 14 1 0 -2.598024 2.193607 -0.376458 15 1 0 -1.315580 3.021470 0.575757 16 1 0 -3.417806 0.302796 -0.986435 17 8 0 0.652418 -0.838490 -1.168239 18 16 0 1.398138 0.371996 -0.788999 19 8 0 2.759291 0.485947 -0.366783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589372 0.9421529 0.8589699 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7619952823 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\AltReactoin\2Exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002497 -0.000267 0.000862 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062679135E-02 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006016 -0.000001661 0.000005153 2 6 0.000033400 0.000002631 0.000006899 3 6 -0.000011173 -0.000000972 -0.000007473 4 6 -0.000004960 0.000003082 -0.000007264 5 6 0.000002813 -0.000007350 0.000008990 6 6 -0.000005104 0.000011295 0.000004436 7 1 -0.000000107 -0.000000062 -0.000000290 8 1 -0.000001543 0.000000133 -0.000000238 9 1 -0.000005299 -0.000002535 -0.000004574 10 6 0.000001946 0.000001154 0.000002187 11 6 -0.000000549 -0.000000786 0.000000535 12 1 -0.000002000 -0.000001365 -0.000002641 13 1 -0.000001204 0.000001359 -0.000000827 14 1 0.000000217 -0.000000166 -0.000000170 15 1 -0.000000149 -0.000000198 -0.000000190 16 1 0.000000255 0.000000054 -0.000000093 17 8 -0.000008708 0.000011681 -0.000002724 18 16 0.000003649 -0.000014452 -0.000003408 19 8 0.000004534 -0.000001839 0.000001694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033400 RMS 0.000006471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017395 RMS 0.000005346 Search for a saddle point. Step number 9 out of a maximum of 98 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04959 0.00223 0.00905 0.01052 0.01353 Eigenvalues --- 0.01709 0.01818 0.01925 0.01994 0.02075 Eigenvalues --- 0.02492 0.02862 0.03853 0.04420 0.04508 Eigenvalues --- 0.05464 0.06733 0.07849 0.08530 0.08578 Eigenvalues --- 0.08842 0.10141 0.10505 0.10701 0.10809 Eigenvalues --- 0.10944 0.13684 0.14187 0.14920 0.15478 Eigenvalues --- 0.17921 0.20283 0.26014 0.26313 0.26853 Eigenvalues --- 0.26926 0.27263 0.27937 0.27948 0.28082 Eigenvalues --- 0.30950 0.37124 0.37851 0.39275 0.46056 Eigenvalues --- 0.49594 0.57700 0.60938 0.72695 0.75524 Eigenvalues --- 0.77061 Eigenvectors required to have negative eigenvalues: R6 D36 R18 D28 D37 1 0.77945 -0.19512 -0.18370 0.17849 -0.17706 D11 D1 D4 R2 A29 1 -0.14866 0.14546 0.14373 0.13735 0.13510 RFO step: Lambda0=5.041770612D-10 Lambda=-3.22357705D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027022 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62389 0.00001 0.00000 0.00005 0.00005 2.62393 R2 2.66847 0.00000 0.00000 -0.00004 -0.00004 2.66843 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R4 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67315 0.00000 0.00000 -0.00010 -0.00010 3.67306 R7 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79269 0.00001 0.00000 0.00001 0.00001 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62295 0.00001 0.00000 0.00004 0.00004 2.62299 R12 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78066 0.00001 0.00000 0.00006 0.00006 2.78072 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70170 A1 2.06052 0.00001 0.00000 0.00000 0.00000 2.06052 A2 2.11450 0.00000 0.00000 -0.00002 -0.00002 2.11448 A3 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A4 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 A5 2.11556 -0.00001 0.00000 0.00000 0.00000 2.11557 A6 1.70033 0.00001 0.00000 -0.00007 -0.00007 1.70026 A7 2.04567 0.00001 0.00000 0.00003 0.00003 2.04570 A8 1.58665 -0.00002 0.00000 0.00009 0.00009 1.58674 A9 1.66701 0.00000 0.00000 -0.00015 -0.00015 1.66686 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A12 2.16490 0.00000 0.00000 0.00000 0.00000 2.16491 A13 2.01073 0.00000 0.00000 0.00000 0.00000 2.01073 A14 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A16 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A17 2.03309 0.00000 0.00000 0.00001 0.00001 2.03310 A18 2.09269 0.00000 0.00000 0.00001 0.00001 2.09270 A19 2.09102 -0.00001 0.00000 -0.00001 -0.00001 2.09101 A20 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A21 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08078 -0.00001 0.00000 -0.00003 -0.00003 2.08075 A29 2.24488 0.00001 0.00000 0.00001 0.00001 2.24488 D1 -0.51189 0.00000 0.00000 -0.00005 -0.00005 -0.51194 D2 2.91568 -0.00001 0.00000 -0.00020 -0.00020 2.91548 D3 1.15148 -0.00001 0.00000 0.00002 0.00002 1.15150 D4 2.78774 0.00001 0.00000 0.00004 0.00004 2.78778 D5 -0.06787 0.00000 0.00000 -0.00012 -0.00012 -0.06799 D6 -1.83208 -0.00001 0.00000 0.00010 0.00010 -1.83197 D7 0.00402 0.00000 0.00000 0.00008 0.00008 0.00410 D8 -3.00300 0.00000 0.00000 0.00009 0.00009 -3.00291 D9 2.98920 -0.00001 0.00000 -0.00001 -0.00001 2.98919 D10 -0.01783 0.00000 0.00000 0.00001 0.00001 -0.01782 D11 0.53472 0.00000 0.00000 -0.00004 -0.00004 0.53467 D12 -2.58973 0.00000 0.00000 0.00007 0.00007 -2.58966 D13 -2.88160 0.00000 0.00000 0.00010 0.00010 -2.88149 D14 0.27714 0.00000 0.00000 0.00022 0.00022 0.27736 D15 -1.19436 0.00000 0.00000 -0.00001 -0.00001 -1.19437 D16 1.96439 0.00000 0.00000 0.00010 0.00010 1.96449 D17 -0.89757 -0.00002 0.00000 -0.00076 -0.00076 -0.89833 D18 1.19738 -0.00002 0.00000 -0.00074 -0.00074 1.19664 D19 -3.03595 -0.00001 0.00000 -0.00071 -0.00071 -3.03667 D20 -0.07311 0.00000 0.00000 0.00009 0.00009 -0.07302 D21 3.07357 0.00000 0.00000 0.00011 0.00011 3.07368 D22 3.05068 0.00000 0.00000 -0.00003 -0.00003 3.05065 D23 -0.08583 0.00000 0.00000 -0.00001 -0.00001 -0.08584 D24 -0.02704 0.00000 0.00000 -0.00007 -0.00007 -0.02711 D25 3.11142 0.00000 0.00000 -0.00005 -0.00005 3.11137 D26 3.13327 0.00000 0.00000 0.00005 0.00005 3.13332 D27 -0.01146 0.00000 0.00000 0.00007 0.00007 -0.01139 D28 -0.41276 0.00000 0.00000 -0.00006 -0.00006 -0.41282 D29 3.09142 0.00000 0.00000 -0.00012 -0.00012 3.09130 D30 2.72385 0.00000 0.00000 -0.00008 -0.00008 2.72377 D31 -0.05515 0.00000 0.00000 -0.00014 -0.00014 -0.05529 D32 0.00053 0.00000 0.00000 -0.00004 -0.00004 0.00049 D33 3.12883 0.00000 0.00000 -0.00003 -0.00003 3.12880 D34 -3.13567 0.00000 0.00000 -0.00002 -0.00002 -3.13569 D35 -0.00737 0.00000 0.00000 -0.00001 -0.00001 -0.00738 D36 0.46928 0.00000 0.00000 -0.00003 -0.00003 0.46925 D37 -2.80834 -0.00001 0.00000 -0.00004 -0.00004 -2.80838 D38 -3.04725 0.00000 0.00000 0.00003 0.00003 -3.04722 D39 -0.04168 0.00000 0.00000 0.00002 0.00002 -0.04166 D40 1.85541 -0.00001 0.00000 0.00062 0.00062 1.85603 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001768 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-1.586580D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,13) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0593 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.152 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.163 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.616 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2128 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.4217 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2081 -DE/DX = 0.0 ! ! A8 A(3,2,17) 90.9084 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5127 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3003 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.6519 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0398 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2061 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3315 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4617 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2275 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.4873 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9025 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8064 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3356 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.4027 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4457 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.5168 -DE/DX = 0.0 ! ! A24 A(7,10,16) 113.0373 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.6746 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.4101 -DE/DX = 0.0 ! ! A27 A(14,11,15) 112.9115 -DE/DX = 0.0 ! ! A28 A(2,17,18) 119.2201 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.6219 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.3291 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.0562 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 65.9748 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 159.7258 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.8889 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -104.9703 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2304 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -172.0595 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 171.2684 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -1.0215 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.6369 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -148.3805 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -165.1034 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 15.8792 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -68.4315 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 112.5511 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) -51.4272 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) 68.605 -DE/DX = 0.0 ! ! D19 D(9,2,17,18) -173.9474 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -4.1887 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 176.1025 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 174.7912 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -4.9176 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -1.549 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) 178.2714 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.523 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) -0.6566 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.6494 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 177.1254 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 156.0653 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -3.1598 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) 0.0305 -DE/DX = 0.0 ! ! D33 D(3,4,11,15) 179.2689 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) -179.6606 -DE/DX = 0.0 ! ! D35 D(5,4,11,15) -0.4222 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.8877 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -160.9058 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.5948 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -2.3883 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) 106.307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067135 1.654368 1.121898 2 6 0 0.710427 1.542010 -0.022964 3 6 0 1.559147 0.335157 -0.220250 4 6 0 1.032594 -0.918308 0.384407 5 6 0 -0.206560 -0.763656 1.174699 6 6 0 -0.534249 0.466955 1.726761 7 1 0 3.089869 1.331901 -1.326210 8 1 0 -0.432143 2.618945 1.460334 9 1 0 0.924156 2.410226 -0.649046 10 6 0 2.720002 0.417541 -0.884238 11 6 0 1.626812 -2.112274 0.240574 12 1 0 -0.638053 -1.677582 1.587474 13 1 0 -1.251761 0.531040 2.547408 14 1 0 2.534275 -2.265046 -0.323395 15 1 0 1.252283 -3.020236 0.687999 16 1 0 3.384744 -0.422412 -1.030985 17 8 0 -0.661227 0.805656 -1.186798 18 16 0 -1.426714 -0.369262 -0.740934 19 8 0 -2.781544 -0.432592 -0.288815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388501 0.000000 3 C 2.487262 1.488536 0.000000 4 C 2.893434 2.514539 1.487966 0.000000 5 C 2.422616 2.755241 2.504195 1.477830 0.000000 6 C 1.412092 2.401354 2.861910 2.485129 1.388004 7 H 4.007978 2.721092 2.135359 3.496002 4.638141 8 H 1.085439 2.159960 3.464864 3.976837 3.402126 9 H 2.165691 1.091539 2.212010 3.486964 3.831199 10 C 3.649994 2.458580 1.339870 2.498259 3.768184 11 C 4.223006 3.776639 2.491356 1.341394 2.460206 12 H 3.412419 3.844175 3.485208 2.194295 1.091710 13 H 2.167322 3.388075 3.949621 3.463735 2.157084 14 H 4.921180 4.232062 2.778951 2.137693 3.465636 15 H 4.876582 4.648996 3.489662 2.135072 2.730797 16 H 4.567646 3.468001 2.136354 2.789598 4.228351 17 O 2.530481 1.943749 2.466909 2.882666 2.871607 18 S 3.068172 2.955641 3.111701 2.759718 2.305205 19 O 3.703178 4.020397 4.408598 3.903434 2.980272 6 7 8 9 10 6 C 0.000000 7 H 4.816949 0.000000 8 H 2.170823 4.671817 0.000000 9 H 3.398191 2.512300 2.516464 0.000000 10 C 4.172518 1.080831 4.503244 2.692800 0.000000 11 C 3.678500 4.056808 5.302032 4.662419 2.976614 12 H 2.151561 5.607491 4.303337 4.914539 4.666416 13 H 1.091967 5.873334 2.492559 4.299217 5.250140 14 H 4.591602 3.775229 5.986208 4.955471 2.746873 15 H 4.053544 5.135646 5.935836 5.602255 4.055174 16 H 4.873874 1.803253 5.479520 3.771499 1.081174 17 O 2.935927 3.790395 3.216801 2.318892 3.416853 18 S 2.754138 4.861690 3.842413 3.641509 4.223133 19 O 3.149931 6.217968 4.229786 4.684399 5.598595 11 12 13 14 15 11 C 0.000000 12 H 2.670714 0.000000 13 H 4.538147 2.485180 0.000000 14 H 1.079300 3.749694 5.513046 0.000000 15 H 1.079285 2.486995 4.726436 1.799093 0.000000 16 H 2.750059 4.961319 5.933898 2.149251 3.775048 17 O 3.973264 3.723385 3.790572 4.515075 4.670528 18 S 3.650408 2.784812 3.413846 4.411096 4.030699 19 O 4.747125 3.108861 3.363477 5.622901 4.890994 16 17 18 19 16 H 0.000000 17 O 4.231112 0.000000 18 S 4.820486 1.471461 0.000000 19 O 6.210800 2.614456 1.429681 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121679 -1.598320 1.186397 2 6 0 -0.679531 -1.554071 0.053242 3 6 0 -1.560034 -0.376682 -0.179588 4 6 0 -1.052034 0.913787 0.359548 5 6 0 0.204946 0.822238 1.131300 6 6 0 0.571830 -0.375166 1.729779 7 1 0 -3.087158 -1.455619 -1.210872 8 1 0 0.515601 -2.538545 1.559195 9 1 0 -0.884343 -2.453581 -0.530189 10 6 0 -2.730801 -0.514551 -0.816416 11 6 0 -1.676850 2.086447 0.175668 12 1 0 0.622367 1.762994 1.495400 13 1 0 1.305833 -0.386803 2.538170 14 1 0 -2.598024 2.193607 -0.376458 15 1 0 -1.315580 3.021470 0.575757 16 1 0 -3.417806 0.302796 -0.986435 17 8 0 0.652418 -0.838490 -1.168239 18 16 0 1.398138 0.371996 -0.788999 19 8 0 2.759291 0.485947 -0.366783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589372 0.9421529 0.8589699 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17074 -1.10936 -1.07010 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77491 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01498 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13079 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18463 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21114 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353774 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877178 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008056 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900562 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349644 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996873 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841808 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827419 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854870 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327603 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400767 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828601 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.853438 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838104 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838677 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839671 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624130 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810149 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628674 Mulliken charges: 1 1 C -0.353774 2 C 0.122822 3 C -0.008056 4 C 0.099438 5 C -0.349644 6 C 0.003127 7 H 0.158192 8 H 0.172581 9 H 0.145130 10 C -0.327603 11 C -0.400767 12 H 0.171399 13 H 0.146562 14 H 0.161896 15 H 0.161323 16 H 0.160329 17 O -0.624130 18 S 1.189851 19 O -0.628674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181194 2 C 0.267952 3 C -0.008056 4 C 0.099438 5 C -0.178245 6 C 0.149689 10 C -0.009082 11 C -0.077548 17 O -0.624130 18 S 1.189851 19 O -0.628674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4719 Y= 0.3399 Z= 0.0812 Tot= 2.4965 N-N= 3.477619952823D+02 E-N=-6.237517163481D+02 KE=-3.449012842744D+01 1|1| IMPERIAL COLLEGE-CHWS-150|FTS|RPM6|ZDO|C8H8O2S1|DZ1814|08-Mar-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine||Exo_TS_PM6||0,1|C,-0.0671349007,1.6543677121,1.121897857|C,0.7104 2676,1.5420096207,-0.0229639978|C,1.5591467563,0.3351570005,-0.2202502 837|C,1.0325942392,-0.9183082403,0.3844065509|C,-0.2065601597,-0.76365 62146,1.1746985606|C,-0.5342489595,0.4669546516,1.7267612276|H,3.08986 92701,1.3319014987,-1.3262099052|H,-0.4321425157,2.6189447087,1.460334 0701|H,0.9241557807,2.4102256267,-0.6490455555|C,2.7200021657,0.417541 1088,-0.8842376776|C,1.6268123947,-2.1122741627,0.2405740981|H,-0.6380 531976,-1.6775824287,1.5874743894|H,-1.2517611918,0.5310398382,2.54740 75743|H,2.534275075,-2.2650457702,-0.3233953841|H,1.2522826981,-3.0202 357752,0.6879990477|H,3.3847440497,-0.4224115367,-1.030985339|O,-0.661 2266482,0.8056555817,-1.1867981287|S,-1.4267142704,-0.3692620537,-0.74 0934336|O,-2.7815443459,-0.4325921655,-0.2888147681||Version=EM64W-G09 RevD.01|State=1-A|HF=0.0064406|RMSD=8.197e-009|RMSF=6.471e-006|Dipole= 0.9696561,-0.1551278,0.0196504|PG=C01 [X(C8H8O2S1)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 17:05:16 2017. 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\AltReactoin\2Exo_TS_PM6.chk" ---------- Exo_TS_PM6 ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0671349007,1.6543677121,1.121897857 C,0,0.71042676,1.5420096207,-0.0229639978 C,0,1.5591467563,0.3351570005,-0.2202502837 C,0,1.0325942392,-0.9183082403,0.3844065509 C,0,-0.2065601597,-0.7636562146,1.1746985606 C,0,-0.5342489595,0.4669546516,1.7267612276 H,0,3.0898692701,1.3319014987,-1.3262099052 H,0,-0.4321425157,2.6189447087,1.4603340701 H,0,0.9241557807,2.4102256267,-0.6490455555 C,0,2.7200021657,0.4175411088,-0.8842376776 C,0,1.6268123947,-2.1122741627,0.2405740981 H,0,-0.6380531976,-1.6775824287,1.5874743894 H,0,-1.2517611918,0.5310398382,2.5474075743 H,0,2.534275075,-2.2650457702,-0.3233953841 H,0,1.2522826981,-3.0202357752,0.6879990477 H,0,3.3847440497,-0.4224115367,-1.030985339 O,0,-0.6612266482,0.8056555817,-1.1867981287 S,0,-1.4267142704,-0.3692620537,-0.740934336 O,0,-2.7815443459,-0.4325921655,-0.2888147681 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.9437 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.092 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0593 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.152 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.163 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.616 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2128 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.4217 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2081 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 90.9084 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.5127 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3003 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.6519 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.0398 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2061 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3315 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4617 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2275 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.4873 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.9025 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.8064 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3356 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.4027 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4457 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.5168 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 113.0373 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.6746 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.4101 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 112.9115 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 119.2201 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.6219 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -29.3291 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.0562 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 65.9748 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 159.7258 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.8889 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -104.9703 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.2304 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -172.0595 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 171.2684 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -1.0215 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 30.6369 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -148.3805 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -165.1034 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 15.8792 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -68.4315 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 112.5511 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) -51.4272 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) 68.605 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,18) -173.9474 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -4.1887 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 176.1025 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 174.7912 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -4.9176 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -1.549 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) 178.2714 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.523 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) -0.6566 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -23.6494 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 177.1254 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 156.0653 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -3.1598 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) 0.0305 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,15) 179.2689 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) -179.6606 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,15) -0.4222 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 26.8877 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -160.9058 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -174.5948 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -2.3883 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) 106.307 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 -0.067135 1.654368 1.121898 2 6 0 0.710427 1.542010 -0.022964 3 6 0 1.559147 0.335157 -0.220250 4 6 0 1.032594 -0.918308 0.384407 5 6 0 -0.206560 -0.763656 1.174699 6 6 0 -0.534249 0.466955 1.726761 7 1 0 3.089869 1.331901 -1.326210 8 1 0 -0.432143 2.618945 1.460334 9 1 0 0.924156 2.410226 -0.649046 10 6 0 2.720002 0.417541 -0.884238 11 6 0 1.626812 -2.112274 0.240574 12 1 0 -0.638053 -1.677582 1.587474 13 1 0 -1.251761 0.531040 2.547408 14 1 0 2.534275 -2.265046 -0.323395 15 1 0 1.252283 -3.020236 0.687999 16 1 0 3.384744 -0.422412 -1.030985 17 8 0 -0.661227 0.805656 -1.186798 18 16 0 -1.426714 -0.369262 -0.740934 19 8 0 -2.781544 -0.432592 -0.288815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388501 0.000000 3 C 2.487262 1.488536 0.000000 4 C 2.893434 2.514539 1.487966 0.000000 5 C 2.422616 2.755241 2.504195 1.477830 0.000000 6 C 1.412092 2.401354 2.861910 2.485129 1.388004 7 H 4.007978 2.721092 2.135359 3.496002 4.638141 8 H 1.085439 2.159960 3.464864 3.976837 3.402126 9 H 2.165691 1.091539 2.212010 3.486964 3.831199 10 C 3.649994 2.458580 1.339870 2.498259 3.768184 11 C 4.223006 3.776639 2.491356 1.341394 2.460206 12 H 3.412419 3.844175 3.485208 2.194295 1.091710 13 H 2.167322 3.388075 3.949621 3.463735 2.157084 14 H 4.921180 4.232062 2.778951 2.137693 3.465636 15 H 4.876582 4.648996 3.489662 2.135072 2.730797 16 H 4.567646 3.468001 2.136354 2.789598 4.228351 17 O 2.530481 1.943749 2.466909 2.882666 2.871607 18 S 3.068172 2.955641 3.111701 2.759718 2.305205 19 O 3.703178 4.020397 4.408598 3.903434 2.980272 6 7 8 9 10 6 C 0.000000 7 H 4.816949 0.000000 8 H 2.170823 4.671817 0.000000 9 H 3.398191 2.512300 2.516464 0.000000 10 C 4.172518 1.080831 4.503244 2.692800 0.000000 11 C 3.678500 4.056808 5.302032 4.662419 2.976614 12 H 2.151561 5.607491 4.303337 4.914539 4.666416 13 H 1.091967 5.873334 2.492559 4.299217 5.250140 14 H 4.591602 3.775229 5.986208 4.955471 2.746873 15 H 4.053544 5.135646 5.935836 5.602255 4.055174 16 H 4.873874 1.803253 5.479520 3.771499 1.081174 17 O 2.935927 3.790395 3.216801 2.318892 3.416853 18 S 2.754138 4.861690 3.842413 3.641509 4.223133 19 O 3.149931 6.217968 4.229786 4.684399 5.598595 11 12 13 14 15 11 C 0.000000 12 H 2.670714 0.000000 13 H 4.538147 2.485180 0.000000 14 H 1.079300 3.749694 5.513046 0.000000 15 H 1.079285 2.486995 4.726436 1.799093 0.000000 16 H 2.750059 4.961319 5.933898 2.149251 3.775048 17 O 3.973264 3.723385 3.790572 4.515075 4.670528 18 S 3.650408 2.784812 3.413846 4.411096 4.030699 19 O 4.747125 3.108861 3.363477 5.622901 4.890994 16 17 18 19 16 H 0.000000 17 O 4.231112 0.000000 18 S 4.820486 1.471461 0.000000 19 O 6.210800 2.614456 1.429681 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121679 -1.598320 1.186397 2 6 0 -0.679531 -1.554071 0.053242 3 6 0 -1.560034 -0.376682 -0.179588 4 6 0 -1.052034 0.913787 0.359548 5 6 0 0.204946 0.822238 1.131300 6 6 0 0.571830 -0.375166 1.729779 7 1 0 -3.087158 -1.455619 -1.210872 8 1 0 0.515601 -2.538545 1.559195 9 1 0 -0.884343 -2.453581 -0.530189 10 6 0 -2.730801 -0.514551 -0.816416 11 6 0 -1.676850 2.086447 0.175668 12 1 0 0.622367 1.762994 1.495400 13 1 0 1.305833 -0.386803 2.538170 14 1 0 -2.598024 2.193607 -0.376458 15 1 0 -1.315580 3.021470 0.575757 16 1 0 -3.417806 0.302796 -0.986435 17 8 0 0.652418 -0.838490 -1.168239 18 16 0 1.398138 0.371996 -0.788999 19 8 0 2.759291 0.485947 -0.366783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589372 0.9421529 0.8589699 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7619952823 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex3\AltReactoin\2Exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062679964E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17074 -1.10936 -1.07010 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77491 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01498 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13079 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18463 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21114 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353774 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877178 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008056 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900562 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349644 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996873 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841808 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827419 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854870 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327603 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400767 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828601 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.853438 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838104 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838677 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839671 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624130 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810149 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628674 Mulliken charges: 1 1 C -0.353774 2 C 0.122822 3 C -0.008056 4 C 0.099438 5 C -0.349644 6 C 0.003127 7 H 0.158192 8 H 0.172581 9 H 0.145130 10 C -0.327603 11 C -0.400767 12 H 0.171399 13 H 0.146562 14 H 0.161896 15 H 0.161323 16 H 0.160329 17 O -0.624130 18 S 1.189851 19 O -0.628674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181194 2 C 0.267952 3 C -0.008056 4 C 0.099438 5 C -0.178245 6 C 0.149689 10 C -0.009082 11 C -0.077548 17 O -0.624130 18 S 1.189851 19 O -0.628674 APT charges: 1 1 C -0.744463 2 C 0.339039 3 C -0.023508 4 C 0.219140 5 C -0.612265 6 C 0.309418 7 H 0.215833 8 H 0.217040 9 H 0.145205 10 C -0.397958 11 C -0.519295 12 H 0.185954 13 H 0.163256 14 H 0.170384 15 H 0.218239 16 H 0.166712 17 O -0.566546 18 S 1.275766 19 O -0.761980 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527422 2 C 0.484245 3 C -0.023508 4 C 0.219140 5 C -0.426311 6 C 0.472674 10 C -0.015413 11 C -0.130672 17 O -0.566546 18 S 1.275766 19 O -0.761980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4719 Y= 0.3399 Z= 0.0812 Tot= 2.4965 N-N= 3.477619952823D+02 E-N=-6.237517163523D+02 KE=-3.449012842841D+01 Exact polarizability: 120.739 11.402 119.325 18.436 3.484 76.844 Approx polarizability: 95.250 15.566 98.084 20.927 3.370 65.968 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.3963 -1.3080 -1.1028 -0.2291 0.2666 0.4852 Low frequencies --- 1.1571 57.3871 91.8873 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2429250 41.3795881 34.4294081 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.3963 57.3871 91.8873 Red. masses -- 9.1973 3.7855 7.4140 Frc consts -- 1.1140 0.0073 0.0369 IR Inten -- 35.5107 0.1065 6.8338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 2 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 3 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 4 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 5 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 6 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 7 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 8 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 9 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 10 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 11 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 12 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 13 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 14 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 15 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 16 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 17 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 18 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 19 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.7772 175.8257 222.9613 Red. masses -- 6.3137 10.7376 5.6722 Frc consts -- 0.0791 0.1956 0.1661 IR Inten -- 4.2273 6.3213 16.5059 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 2 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 3 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 4 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 5 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 6 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 7 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 8 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 9 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 10 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 11 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 12 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 13 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 14 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 15 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 16 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 17 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 18 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 19 8 -0.09 -0.22 -0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7292 307.3578 329.2982 Red. masses -- 4.4655 12.7345 2.6951 Frc consts -- 0.1802 0.7088 0.1722 IR Inten -- 0.1922 57.4867 7.5493 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 2 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 3 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 4 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 5 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 6 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 7 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 8 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 9 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 10 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 11 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 12 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 13 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 14 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 15 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.19 16 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 17 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 18 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 10 11 12 A A A Frequencies -- 340.0841 402.0453 429.1087 Red. masses -- 11.7555 2.5723 3.0363 Frc consts -- 0.8011 0.2450 0.3294 IR Inten -- 81.9196 0.1835 7.8514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 2 6 0.00 0.08 -0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 3 6 -0.16 0.01 0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 4 6 -0.15 -0.03 0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 5 6 -0.13 -0.06 0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 6 6 0.03 -0.09 -0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 7 1 0.19 -0.04 -0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 8 1 -0.04 -0.10 -0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 9 1 0.02 0.11 -0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 10 6 -0.02 -0.05 -0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 11 6 0.03 0.03 -0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 12 1 -0.12 -0.09 0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 13 1 0.17 -0.11 -0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 14 1 0.09 0.06 -0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 15 1 0.13 0.04 -0.19 -0.35 0.13 -0.16 0.27 0.08 -0.50 16 1 -0.12 -0.13 -0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 17 8 -0.13 0.00 0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 18 16 0.18 0.09 -0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.8999 492.4261 550.1935 Red. masses -- 2.7984 3.6328 3.5549 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3039 3.6320 2.4744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.12 0.10 0.02 0.14 -0.12 0.10 -0.07 0.14 2 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 3 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 -0.09 0.06 -0.03 4 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 -0.08 0.04 -0.04 5 6 -0.03 0.03 0.09 0.17 0.01 0.08 -0.05 -0.20 -0.06 6 6 0.17 0.06 -0.02 0.04 0.01 0.15 0.11 -0.11 0.12 7 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 -0.27 -0.06 0.32 8 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 -0.15 0.02 9 1 0.16 -0.03 0.00 -0.14 0.10 0.03 0.12 0.18 0.07 10 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 -0.10 0.03 -0.04 11 6 0.08 -0.08 0.01 0.02 -0.16 0.00 -0.07 0.06 -0.03 12 1 -0.10 0.09 0.01 0.14 0.03 0.06 -0.04 -0.19 -0.08 13 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 0.14 0.05 0.08 14 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 0.11 0.11 -0.33 15 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 -0.26 0.01 0.26 16 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 0.07 0.09 -0.40 17 8 0.01 0.00 -0.04 0.02 -0.02 0.03 0.04 -0.02 -0.10 18 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 16 17 18 A A A Frequencies -- 599.2419 604.6154 721.5770 Red. masses -- 1.1494 1.4049 3.4742 Frc consts -- 0.2432 0.3026 1.0658 IR Inten -- 6.4969 4.0209 4.1153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.05 0.03 -0.03 -0.03 -0.04 0.05 2 6 0.04 0.02 -0.03 0.01 -0.03 -0.06 0.05 0.05 -0.01 3 6 -0.01 -0.01 0.00 -0.02 -0.04 0.09 -0.16 -0.05 0.26 4 6 0.02 0.00 -0.04 -0.02 -0.02 0.08 0.18 0.03 -0.26 5 6 -0.04 0.00 0.06 0.02 0.06 0.00 -0.03 0.05 0.06 6 6 0.04 -0.01 -0.02 -0.04 0.03 -0.04 0.00 0.00 -0.07 7 1 -0.18 -0.06 0.30 -0.22 -0.11 0.47 0.21 0.08 -0.41 8 1 -0.11 -0.02 0.07 -0.03 0.05 0.01 -0.06 -0.04 0.08 9 1 0.08 0.03 -0.06 0.10 0.02 -0.16 0.25 0.17 -0.26 10 6 -0.01 0.00 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.04 11 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 -0.03 0.03 12 1 -0.12 0.00 0.14 0.08 0.06 -0.08 -0.23 0.03 0.33 13 1 0.09 -0.02 -0.07 -0.01 -0.02 -0.06 0.04 0.00 -0.10 14 1 -0.31 -0.08 0.51 0.22 0.04 -0.30 0.04 -0.01 -0.02 15 1 0.30 0.08 -0.45 -0.12 -0.06 0.24 -0.21 -0.10 0.39 16 1 0.16 0.08 -0.30 0.32 0.12 -0.54 -0.07 -0.03 0.03 17 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7348 824.2695 840.9472 Red. masses -- 1.3364 5.2219 3.0409 Frc consts -- 0.4836 2.0903 1.2670 IR Inten -- 115.6835 0.1221 1.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 2 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 3 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 4 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 5 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 6 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 7 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 8 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 9 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 10 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 11 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 12 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 13 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 14 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 15 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 16 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 17 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 18 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5949 920.1946 945.9390 Red. masses -- 2.6213 1.4091 1.5571 Frc consts -- 1.1518 0.7030 0.8209 IR Inten -- 4.6650 4.4383 7.6741 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 2 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 3 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 4 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 5 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 6 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 7 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 8 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 9 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 10 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 11 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 12 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 13 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 14 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 15 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 16 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 17 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 18 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0933 981.7966 988.0833 Red. masses -- 1.5578 1.6256 1.5651 Frc consts -- 0.8285 0.9232 0.9003 IR Inten -- 3.4859 13.3653 44.1686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 2 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 3 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 4 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 5 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 6 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 7 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 8 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 9 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 10 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 11 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 12 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 13 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 14 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 15 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 16 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 17 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 18 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0047 1039.1561 1137.3038 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1552 115.9425 13.2724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 2 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.05 3 6 -0.01 -0.01 0.02 -0.02 -0.01 0.05 0.00 -0.02 0.00 4 6 0.03 0.01 -0.05 -0.01 0.00 0.01 0.03 0.03 0.02 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 7 1 -0.09 -0.04 0.18 -0.30 -0.13 0.58 0.04 -0.02 0.02 8 1 0.01 0.00 -0.01 0.01 0.01 0.01 0.07 0.22 0.16 9 1 -0.03 0.00 0.01 -0.06 -0.01 0.03 0.48 -0.25 0.33 10 6 0.02 0.01 -0.05 0.07 0.03 -0.14 0.00 0.01 0.00 11 6 -0.08 -0.02 0.14 0.02 0.01 -0.04 -0.01 -0.02 -0.01 12 1 0.06 0.00 -0.08 -0.02 0.00 0.03 0.42 -0.39 0.29 13 1 -0.03 0.01 0.03 0.01 0.00 -0.01 -0.10 -0.14 -0.06 14 1 0.34 0.08 -0.55 -0.11 -0.03 0.17 -0.01 0.02 0.01 15 1 0.33 0.11 -0.56 -0.11 -0.03 0.18 0.07 -0.06 0.03 16 1 -0.10 -0.04 0.18 -0.30 -0.13 0.57 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7268 1160.5851 1182.5736 Red. masses -- 1.4846 11.2012 1.0783 Frc consts -- 1.1502 8.8893 0.8885 IR Inten -- 40.8289 201.0037 2.6793 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 2 6 -0.01 -0.07 -0.05 -0.09 0.00 0.05 -0.02 -0.01 -0.02 3 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 4 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 5 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 6 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 7 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 8 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 9 1 -0.30 0.16 -0.28 0.33 -0.07 0.00 0.15 -0.14 0.11 10 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 11 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 12 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 13 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 14 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 15 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 16 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 17 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 18 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5235 1305.5610 1328.9158 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2668 1.3394 1.2953 IR Inten -- 0.3012 15.3324 17.5531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 0.04 -0.01 2 6 0.01 0.03 0.02 0.05 -0.08 0.03 0.01 0.02 0.03 3 6 0.03 -0.12 -0.02 0.01 0.06 0.01 0.04 -0.07 0.01 4 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 0.07 0.01 0.04 5 6 0.02 0.02 0.01 -0.07 0.01 -0.05 -0.02 -0.04 0.00 6 6 0.01 0.02 0.00 0.01 0.05 0.00 -0.02 -0.01 -0.03 7 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 -0.36 0.22 -0.14 8 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 -0.03 0.01 -0.03 9 1 -0.43 0.35 -0.32 -0.11 0.07 -0.12 -0.10 0.11 -0.07 10 6 0.00 0.04 0.01 0.00 -0.01 0.00 0.02 0.01 0.02 11 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 -0.03 0.00 12 1 0.47 -0.33 0.39 0.11 -0.12 0.10 -0.12 0.05 -0.10 13 1 0.01 0.05 0.00 -0.02 -0.43 0.02 -0.03 -0.01 -0.03 14 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 0.02 0.50 0.10 15 1 -0.11 0.09 -0.05 0.33 -0.20 0.17 -0.32 0.18 -0.17 16 1 -0.07 -0.06 -0.05 -0.18 -0.19 -0.13 -0.33 -0.35 -0.25 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2651 1371.2730 1435.2446 Red. masses -- 1.3859 2.4110 4.2099 Frc consts -- 1.4755 2.6712 5.1094 IR Inten -- 5.1477 31.9721 6.5494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 3 6 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 4 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 5 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 6 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 7 1 -0.31 0.21 -0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 8 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 9 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 10 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 11 6 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 12 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 13 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 14 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 15 1 0.32 -0.15 0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 16 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.0169 1604.9621 1763.8547 Red. masses -- 10.2226 8.7248 9.9427 Frc consts -- 13.5521 13.2415 18.2255 IR Inten -- 258.5748 48.8206 7.7231 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.28 0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 2 6 -0.28 -0.02 -0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 0.03 -0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 4 6 0.00 -0.04 -0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 5 6 -0.11 0.29 -0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 6 6 -0.04 -0.52 -0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 7 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.08 0.09 0.05 8 1 0.10 -0.01 -0.01 0.09 0.28 0.18 0.00 -0.01 0.01 9 1 -0.12 -0.01 -0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 10 6 0.03 0.00 0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 11 6 0.02 0.01 0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 12 1 0.02 0.20 -0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 13 1 0.06 -0.09 -0.05 0.12 0.30 0.09 0.00 0.01 0.03 14 1 0.01 -0.05 0.02 0.05 0.03 0.03 0.22 -0.01 0.13 15 1 -0.02 0.03 -0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 16 1 -0.02 -0.04 -0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 17 8 0.08 0.08 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 18 16 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2032 2723.4211 2729.5746 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0157 37.1313 41.5695 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.54 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 -0.03 -0.06 -0.03 8 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 9 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 -0.01 0.00 10 6 -0.44 -0.05 -0.23 0.02 -0.08 -0.01 0.00 0.01 0.00 11 6 0.12 -0.21 0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.05 12 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 -0.06 -0.14 -0.05 13 1 0.00 0.00 0.01 0.01 0.00 0.01 0.05 0.00 0.05 14 1 0.11 -0.01 0.07 0.06 -0.01 0.04 0.61 -0.12 0.35 15 1 -0.08 -0.10 -0.07 0.02 0.06 0.02 0.19 0.60 0.23 16 1 -0.16 0.22 -0.04 -0.48 0.51 -0.13 0.05 -0.05 0.01 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1584 2739.2817 2750.0901 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5840 34.8441 135.0551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 6 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 7 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 9 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 12 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 13 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 14 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 15 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 16 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2507 2780.3006 2790.1361 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4901 217.5154 151.8330 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 0.10 0.25 0.11 8 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 -0.02 0.06 -0.02 9 1 0.03 0.12 0.08 0.01 0.04 0.02 0.01 0.03 0.02 10 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 -0.02 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.05 -0.01 12 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 -0.05 -0.02 13 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 -0.03 0.00 -0.03 14 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 0.53 -0.06 0.32 15 1 0.01 0.02 0.01 0.10 0.26 0.11 -0.22 -0.58 -0.25 16 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 0.17 -0.20 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.674121915.550302101.05279 X 0.99861 -0.02359 0.04718 Y 0.02257 0.99950 0.02197 Z -0.04767 -0.02088 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55894 0.94215 0.85897 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.1 (Joules/Mol) 82.43261 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.21 209.74 252.97 320.79 (Kelvin) 376.57 442.22 473.79 489.30 578.45 617.39 654.50 708.49 791.60 862.17 869.91 1038.19 1127.62 1185.94 1209.93 1242.52 1323.95 1360.99 1366.97 1412.58 1421.63 1476.19 1495.11 1636.32 1649.88 1669.82 1701.46 1790.59 1878.41 1912.01 1934.10 1972.95 2064.99 2158.19 2309.18 2537.79 2544.05 3918.39 3927.24 3936.72 3941.21 3956.76 3984.33 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.777 27.532 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103250D-43 -43.986109 -101.281759 Total V=0 0.273744D+17 16.437344 37.848384 Vib (Bot) 0.156089D-57 -57.806628 -133.104680 Vib (Bot) 1 0.359949D+01 0.556241 1.280792 Vib (Bot) 2 0.223684D+01 0.349634 0.805062 Vib (Bot) 3 0.139262D+01 0.143834 0.331190 Vib (Bot) 4 0.114396D+01 0.058410 0.134493 Vib (Bot) 5 0.886059D+00 -0.052537 -0.120972 Vib (Bot) 6 0.741477D+00 -0.129903 -0.299112 Vib (Bot) 7 0.616161D+00 -0.210306 -0.484247 Vib (Bot) 8 0.567652D+00 -0.245918 -0.566246 Vib (Bot) 9 0.545968D+00 -0.262832 -0.605194 Vib (Bot) 10 0.442659D+00 -0.353930 -0.814954 Vib (Bot) 11 0.406330D+00 -0.391121 -0.900589 Vib (Bot) 12 0.375475D+00 -0.425419 -0.979563 Vib (Bot) 13 0.335999D+00 -0.473662 -1.090647 Vib (Bot) 14 0.285179D+00 -0.544883 -1.254640 Vib (Bot) 15 0.249375D+00 -0.603146 -1.388796 Vib (Bot) 16 0.245793D+00 -0.609430 -1.403264 Vib (V=0) 0.413833D+03 2.616825 6.025463 Vib (V=0) 1 0.413405D+01 0.616376 1.419257 Vib (V=0) 2 0.279204D+01 0.445921 1.026772 Vib (V=0) 3 0.197966D+01 0.296591 0.682926 Vib (V=0) 4 0.174845D+01 0.242654 0.558732 Vib (V=0) 5 0.151740D+01 0.181100 0.416997 Vib (V=0) 6 0.139431D+01 0.144359 0.332399 Vib (V=0) 7 0.129351D+01 0.111769 0.257358 Vib (V=0) 8 0.125646D+01 0.099148 0.228297 Vib (V=0) 9 0.124033D+01 0.093536 0.215374 Vib (V=0) 10 0.116779D+01 0.067366 0.155116 Vib (V=0) 11 0.114429D+01 0.058535 0.134781 Vib (V=0) 12 0.112529D+01 0.051263 0.118036 Vib (V=0) 13 0.110241D+01 0.042342 0.097497 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105874D+01 0.024788 0.057078 Vib (V=0) 16 0.105715D+01 0.024136 0.055575 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772689D+06 5.888005 13.557632 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006021 -0.000001667 0.000005162 2 6 0.000033399 0.000002626 0.000006888 3 6 -0.000011175 -0.000000972 -0.000007474 4 6 -0.000004958 0.000003082 -0.000007260 5 6 0.000002811 -0.000007354 0.000008982 6 6 -0.000005103 0.000011306 0.000004436 7 1 -0.000000108 -0.000000062 -0.000000291 8 1 -0.000001543 0.000000133 -0.000000237 9 1 -0.000005299 -0.000002535 -0.000004574 10 6 0.000001946 0.000001154 0.000002187 11 6 -0.000000550 -0.000000786 0.000000534 12 1 -0.000002000 -0.000001365 -0.000002641 13 1 -0.000001204 0.000001360 -0.000000827 14 1 0.000000216 -0.000000167 -0.000000170 15 1 -0.000000148 -0.000000197 -0.000000189 16 1 0.000000256 0.000000053 -0.000000093 17 8 -0.000008702 0.000011686 -0.000002723 18 16 0.000003648 -0.000014458 -0.000003405 19 8 0.000004535 -0.000001837 0.000001696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033399 RMS 0.000006471 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017396 RMS 0.000005347 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 --- -0.06421 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06074 0.07774 0.07988 0.08517 0.08589 Eigenvalues --- 0.09248 0.10117 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14865 0.16119 Eigenvalues --- 0.18469 0.22900 0.25904 0.26378 0.26833 Eigenvalues --- 0.26938 0.27182 0.27649 0.27936 0.28115 Eigenvalues --- 0.28705 0.36839 0.37731 0.39065 0.45017 Eigenvalues --- 0.49933 0.53992 0.61816 0.75673 0.76879 Eigenvalues --- 0.83713 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D37 1 -0.77733 0.21978 0.18906 -0.18260 0.16066 R2 R11 D1 R1 D11 1 -0.15878 0.15191 -0.14973 0.14616 0.14248 Angle between quadratic step and forces= 65.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020055 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62389 0.00001 0.00000 0.00005 0.00005 2.62393 R2 2.66847 0.00000 0.00000 -0.00004 -0.00004 2.66843 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R4 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67315 0.00000 0.00000 -0.00010 -0.00010 3.67305 R7 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79269 0.00001 0.00000 0.00001 0.00001 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62295 0.00001 0.00000 0.00005 0.00005 2.62300 R12 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78066 0.00001 0.00000 0.00007 0.00007 2.78073 R19 2.70171 0.00000 0.00000 0.00001 0.00001 2.70171 A1 2.06052 0.00001 0.00000 0.00000 0.00000 2.06052 A2 2.11450 0.00000 0.00000 -0.00002 -0.00002 2.11449 A3 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A4 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 A5 2.11556 -0.00001 0.00000 0.00000 0.00000 2.11557 A6 1.70033 0.00001 0.00000 -0.00008 -0.00008 1.70025 A7 2.04567 0.00001 0.00000 0.00002 0.00002 2.04569 A8 1.58665 -0.00002 0.00000 0.00007 0.00007 1.58672 A9 1.66701 0.00000 0.00000 -0.00011 -0.00011 1.66690 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10577 A12 2.16490 0.00000 0.00000 0.00000 0.00000 2.16491 A13 2.01073 0.00000 0.00000 0.00000 0.00000 2.01072 A14 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A16 2.09837 0.00000 0.00000 0.00001 0.00001 2.09838 A17 2.03309 0.00000 0.00000 0.00001 0.00001 2.03309 A18 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09269 A19 2.09102 -0.00001 0.00000 0.00000 0.00000 2.09101 A20 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A21 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.08078 -0.00001 0.00000 -0.00001 -0.00001 2.08077 A29 2.24488 0.00001 0.00000 -0.00001 -0.00001 2.24486 D1 -0.51189 0.00000 0.00000 0.00000 0.00000 -0.51189 D2 2.91568 -0.00001 0.00000 -0.00015 -0.00015 2.91553 D3 1.15148 -0.00001 0.00000 0.00003 0.00003 1.15151 D4 2.78774 0.00001 0.00000 0.00003 0.00003 2.78777 D5 -0.06787 0.00000 0.00000 -0.00011 -0.00011 -0.06798 D6 -1.83208 -0.00001 0.00000 0.00007 0.00007 -1.83201 D7 0.00402 0.00000 0.00000 0.00004 0.00004 0.00406 D8 -3.00300 0.00000 0.00000 0.00005 0.00005 -3.00296 D9 2.98920 -0.00001 0.00000 0.00000 0.00000 2.98920 D10 -0.01783 0.00000 0.00000 0.00001 0.00001 -0.01782 D11 0.53472 0.00000 0.00000 -0.00002 -0.00002 0.53469 D12 -2.58973 0.00000 0.00000 0.00006 0.00006 -2.58967 D13 -2.88160 0.00000 0.00000 0.00011 0.00011 -2.88149 D14 0.27714 0.00000 0.00000 0.00020 0.00020 0.27734 D15 -1.19436 0.00000 0.00000 0.00003 0.00003 -1.19432 D16 1.96439 0.00000 0.00000 0.00012 0.00012 1.96450 D17 -0.89757 -0.00002 0.00000 -0.00056 -0.00056 -0.89814 D18 1.19738 -0.00002 0.00000 -0.00055 -0.00055 1.19683 D19 -3.03595 -0.00001 0.00000 -0.00053 -0.00053 -3.03648 D20 -0.07311 0.00000 0.00000 0.00002 0.00002 -0.07309 D21 3.07357 0.00000 0.00000 0.00000 0.00000 3.07357 D22 3.05068 0.00000 0.00000 -0.00007 -0.00007 3.05061 D23 -0.08583 0.00000 0.00000 -0.00009 -0.00009 -0.08592 D24 -0.02704 0.00000 0.00000 -0.00006 -0.00006 -0.02709 D25 3.11142 0.00000 0.00000 -0.00004 -0.00004 3.11138 D26 3.13327 0.00000 0.00000 0.00004 0.00004 3.13331 D27 -0.01146 0.00000 0.00000 0.00006 0.00006 -0.01140 D28 -0.41276 0.00000 0.00000 0.00001 0.00001 -0.41275 D29 3.09142 0.00000 0.00000 -0.00002 -0.00002 3.09140 D30 2.72385 0.00000 0.00000 0.00003 0.00003 2.72388 D31 -0.05515 0.00000 0.00000 0.00000 0.00000 -0.05515 D32 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 D33 3.12883 0.00000 0.00000 -0.00001 -0.00001 3.12882 D34 -3.13567 0.00000 0.00000 -0.00004 -0.00004 -3.13571 D35 -0.00737 0.00000 0.00000 -0.00003 -0.00003 -0.00740 D36 0.46928 0.00000 0.00000 -0.00004 -0.00004 0.46924 D37 -2.80834 -0.00001 0.00000 -0.00005 -0.00005 -2.80839 D38 -3.04725 0.00000 0.00000 -0.00001 -0.00001 -3.04726 D39 -0.04168 0.00000 0.00000 -0.00002 -0.00002 -0.04170 D40 1.85541 -0.00001 0.00000 0.00046 0.00046 1.85587 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001322 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.203657D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,13) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0593 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.152 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.163 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.616 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2128 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.4217 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2081 -DE/DX = 0.0 ! ! A8 A(3,2,17) 90.9084 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5127 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3003 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.6519 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0398 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2061 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3315 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4617 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2275 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.4873 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9025 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8064 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3356 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.4027 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4457 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.5168 -DE/DX = 0.0 ! ! A24 A(7,10,16) 113.0373 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.6746 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.4101 -DE/DX = 0.0 ! ! A27 A(14,11,15) 112.9115 -DE/DX = 0.0 ! ! A28 A(2,17,18) 119.2201 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.6219 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.3291 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.0562 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 65.9748 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 159.7258 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.8889 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -104.9703 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2304 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -172.0595 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 171.2684 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -1.0215 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.6369 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -148.3805 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -165.1034 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 15.8792 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -68.4315 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 112.5511 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) -51.4272 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) 68.605 -DE/DX = 0.0 ! ! D19 D(9,2,17,18) -173.9474 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -4.1887 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 176.1025 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 174.7912 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -4.9176 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -1.549 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) 178.2714 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.523 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) -0.6566 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.6494 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 177.1254 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 156.0653 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -3.1598 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) 0.0305 -DE/DX = 0.0 ! ! D33 D(3,4,11,15) 179.2689 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) -179.6606 -DE/DX = 0.0 ! ! D35 D(5,4,11,15) -0.4222 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.8877 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -160.9058 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.5948 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -2.3883 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) 106.307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-150|Freq|RPM6|ZDO|C8H8O2S1|DZ1814|08-Mar-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||E xo_TS_PM6||0,1|C,-0.0671349007,1.6543677121,1.121897857|C,0.71042676,1 .5420096207,-0.0229639978|C,1.5591467563,0.3351570005,-0.2202502837|C, 1.0325942392,-0.9183082403,0.3844065509|C,-0.2065601597,-0.7636562146, 1.1746985606|C,-0.5342489595,0.4669546516,1.7267612276|H,3.0898692701, 1.3319014987,-1.3262099052|H,-0.4321425157,2.6189447087,1.4603340701|H ,0.9241557807,2.4102256267,-0.6490455555|C,2.7200021657,0.4175411088,- 0.8842376776|C,1.6268123947,-2.1122741627,0.2405740981|H,-0.6380531976 ,-1.6775824287,1.5874743894|H,-1.2517611918,0.5310398382,2.5474075743| H,2.534275075,-2.2650457702,-0.3233953841|H,1.2522826981,-3.0202357752 ,0.6879990477|H,3.3847440497,-0.4224115367,-1.030985339|O,-0.661226648 2,0.8056555817,-1.1867981287|S,-1.4267142704,-0.3692620537,-0.74093433 6|O,-2.7815443459,-0.4325921655,-0.2888147681||Version=EM64W-G09RevD.0 1|State=1-A|HF=0.0064406|RMSD=1.643e-009|RMSF=6.471e-006|ZeroPoint=0.1 313647|Thermal=0.1415895|Dipole=0.9696562,-0.1551278,0.0196503|DipoleD eriv=-0.7609189,-0.3631476,0.1997924,-0.1694204,-0.8135105,-0.0104715, 0.2288013,0.3750543,-0.6589587,0.5638248,0.0544777,0.1600685,-0.302598 2,-0.1076624,0.2920005,-0.2145747,-0.2625258,0.5609556,-0.0969729,-0.0 022701,0.0198852,-0.066656,0.1130667,0.022946,0.1843978,0.0159902,-0.0 866165,0.4617497,-0.1678464,-0.0024119,0.0872171,0.037939,-0.0370228,- 0.1639112,0.2847122,0.1577307,-0.591192,-0.0012418,-0.0879467,-0.21437 91,-0.6654953,0.0243503,-0.4614729,-0.4692444,-0.580108,-0.0122761,0.1 9105,0.0042055,0.5096811,0.9076609,-0.0493479,0.023888,0.0089968,0.032 8694,0.1979218,0.0609397,-0.0244153,0.1482884,0.2466222,-0.0872458,-0. 0526821,-0.0515274,0.2029543,0.171112,-0.0430835,-0.0073915,-0.0468043 ,0.3156893,0.1289466,0.0337455,0.0873719,0.1643202,0.0769368,0.0177938 ,-0.003634,0.0653965,0.2265329,-0.0800538,-0.0201544,-0.1360935,0.1321 464,-0.4640324,-0.0783725,0.0464535,0.0409146,-0.3585093,-0.011557,-0. 0173658,0.0263332,-0.3713333,-0.5099238,0.1261535,-0.0392528,0.0751452 ,-0.6040815,0.0206317,0.0092858,-0.0932035,-0.4438791,0.1344538,0.1061 197,-0.0247301,0.0404945,0.2378026,-0.1087144,0.0293295,-0.0445551,0.1 856046,0.17124,-0.017679,-0.1224183,-0.0043584,0.066551,0.0070035,-0.0 58823,0.0678595,0.2519771,0.2195802,-0.1669591,0.0232118,-0.0284633,0. 1274431,0.0275828,-0.0168105,0.099917,0.1641276,0.1345175,0.0858822,0. 0064388,-0.017807,0.3338801,-0.042107,0.0328396,-0.0806598,0.1863192,0 .257916,0.0060453,-0.0319299,-0.1384764,0.0731522,0.0886091,0.014348,0 .0239002,0.1690692,-0.620798,0.0162262,-0.0633709,0.1908833,-0.3491975 ,0.2038182,0.0720936,0.3485272,-0.7296418,2.0628348,0.5003223,0.280000 7,-0.3098742,0.7641528,-0.4138701,-0.0439415,-0.4020563,1.0003119,-1.3 960146,-0.3244172,-0.3324548,0.1408187,-0.5521115,0.0245006,0.4210022, 0.2011802,-0.3378152|Polar=120.512097,10.4431137,118.4430787,-19.84159 82,-5.06336,77.9519708|HyperPolar=-273.5666215,-116.786128,32.3570324, 48.2793124,-360.221886,-25.0327263,173.6702533,-156.3025312,42.1662517 ,-204.8014888|PG=C01 [X(C8H8O2S1)]|NImag=1||0.32275867,-0.00882517,0.6 0037365,-0.24671289,-0.00555518,0.49455556,-0.18748757,0.02282812,0.19 529766,0.37828992,-0.00542397,-0.08302315,0.01145721,-0.09459137,0.472 89268,0.12965709,-0.07058703,-0.25239658,-0.29797668,-0.08577798,0.437 99818,-0.01662734,0.02109347,0.01526218,-0.09870922,0.08663157,0.01760 381,0.72522085,0.01798130,-0.00565981,-0.01607608,0.07868604,-0.188575 58,-0.01884810,-0.01942943,0.53167169,0.02604956,-0.01722389,-0.016283 73,0.00568242,-0.01291225,-0.05470039,-0.31757592,-0.08054236,0.356496 04,-0.00562125,-0.00152733,0.00387715,0.01084906,0.00834796,-0.0046318 1,-0.08009233,-0.06048048,0.02265675,0.50878810,0.00277285,-0.00190036 ,-0.00115661,0.00158450,-0.04110861,0.01005786,-0.04438717,-0.18168291 ,0.05059719,-0.18020398,0.82022520,0.00736063,0.00625119,-0.01201813,- 0.00373947,0.01025828,0.01596689,0.02028006,0.06233125,-0.09538407,-0. 19635845,-0.01774815,0.28532843,0.00800498,-0.00946651,0.00193795,-0.0 1173372,-0.00466182,-0.00800873,-0.01608546,-0.01402528,0.01885945,-0. 18850234,0.00596782,0.08274819,0.38731352,-0.02527547,-0.08228340,0.02 970659,-0.00301464,-0.01867446,-0.02734291,-0.01918062,-0.00207459,0.0 1764460,0.00696678,-0.05480336,0.00293889,-0.05262200,0.67756651,-0.03 727819,-0.03050772,0.05644778,-0.00851960,-0.01616529,-0.05439516,0.02 303410,0.00962602,-0.00581110,0.09677991,-0.00775179,-0.10484539,-0.22 592932,0.05768916,0.26305139,-0.09729339,-0.09261802,0.04084494,-0.009 47149,-0.01639282,0.03234893,-0.00518773,-0.00018808,0.00157579,-0.014 69516,0.02588922,0.01769728,-0.08192737,0.08551346,0.04634370,0.323559 50,-0.02661348,-0.24164613,0.03430528,-0.01065879,0.02891269,0.1058248 4,-0.00199102,-0.00002758,-0.00660578,0.02622096,-0.01277134,-0.035659 30,0.08692651,-0.32236679,-0.04877014,-0.00129154,0.67724994,0.0426069 3,0.12289620,-0.11321293,0.02360145,0.02139553,-0.03740579,0.00154359, -0.00109759,-0.00248921,0.01570413,-0.01939778,-0.01256148,0.04752718, -0.14635706,-0.11714185,-0.21668324,0.02815422,0.43185213,0.00073921,0 .00015435,-0.00086211,-0.00234028,-0.00009883,0.00025102,-0.01830097,- 0.02478853,0.02014285,0.00004405,0.00119201,0.00430538,-0.00038306,-0. 00013569,0.00038749,-0.00012006,-0.00082724,0.00002384,0.07189968,0.00 059475,-0.00030719,-0.00052131,-0.00084812,0.00156020,-0.00037879,-0.0 1067374,-0.00423620,0.00826028,0.00040316,-0.00002525,0.00188181,0.000 14425,0.00008696,0.00010038,-0.00002442,-0.00043079,0.00010618,0.06688 257,0.19908427,-0.00012943,0.00003109,-0.00001079,-0.00010074,-0.00075 010,-0.00294594,0.01648340,0.01576694,-0.00645337,0.00477704,0.0017233 5,0.00551247,-0.00044241,-0.00000795,-0.00051068,-0.00002238,0.0001534 1,-0.00010194,-0.04525132,-0.08297034,0.06811790,-0.05482031,0.0580447 8,0.01419150,-0.00763425,0.01780983,0.02028971,0.00221112,0.00183601,0 .00357222,0.00003943,-0.00018047,-0.00040348,0.00160782,-0.00037633,0. 00325363,0.00545389,-0.00748362,0.00024648,0.00006435,0.00006567,0.000 20306,0.05721472,0.05663173,-0.18138596,-0.05186529,0.00872054,-0.0054 0397,-0.01218363,0.00016809,-0.00010365,0.00039768,0.00011711,0.000034 25,-0.00013029,-0.00077024,-0.00083237,0.00220420,0.00267982,-0.041133 12,0.00012801,0.00010389,0.00018529,-0.00005867,-0.06694436,0.22796560 ,0.01905742,-0.05061422,-0.05741465,0.01782327,-0.02189957,-0.01189300 ,0.00325109,0.00120262,-0.00011629,0.00022271,-0.00009934,-0.00047728, 0.00238584,0.00239377,0.00210862,-0.00220945,0.00838767,0.00610596,0.0 0003206,0.00002682,0.00008944,-0.03805136,0.06148824,0.06440668,-0.003 64646,-0.01111191,0.01770583,-0.04148577,-0.02880294,0.01986875,0.0043 8168,0.01562645,-0.00469200,-0.00134173,0.00112394,0.00127158,0.000350 46,-0.00007104,0.00045505,0.00286802,-0.00004079,0.00390305,-0.0005225 2,0.00036969,0.00034487,-0.00107626,-0.00024676,-0.00028371,0.04854624 ,-0.00225300,0.00221341,0.00609007,-0.02968554,-0.15000018,0.08603352, 0.00586276,-0.03088258,0.01212565,0.00188154,-0.00128833,-0.00072442,0 .00035274,0.00106097,0.00143006,0.00149916,-0.00230551,0.00079133,0.00 058928,0.00016827,-0.00013526,-0.00048460,0.00086829,-0.00050990,0.028 88313,0.18713690,0.01467817,0.01969370,-0.02190466,0.01956826,0.083395 07,-0.09586530,0.00018340,0.00329509,0.00445674,0.00006144,-0.00065845 ,0.00087890,-0.00007396,-0.00085217,-0.00044957,0.00448069,0.00106265, -0.00033053,0.00023842,-0.00027934,0.00027645,-0.00037423,-0.00017024, -0.00094416,-0.03575667,-0.10252983,0.11468974,0.00105985,0.00296765,- 0.00073732,-0.04012153,0.02258338,0.01872661,-0.44664464,-0.02692401,0 .22134643,-0.01945868,-0.02768351,0.01954839,-0.00107537,-0.00048524,0 .00072916,0.00030297,-0.00071975,-0.00004551,-0.05675839,-0.05643775,0 .02309357,-0.00012534,-0.00032217,0.00023530,-0.00096833,0.00055496,-0 .00017945,0.67245730,0.00326261,-0.00093504,-0.00246501,0.02424108,-0. 00329220,-0.01101056,-0.02628961,-0.06741861,0.01828959,-0.02325089,-0 .00763196,0.01536031,-0.00160749,-0.00120830,0.00284857,-0.00050015,-0 .00302589,0.00030742,-0.05369642,-0.17318696,0.06415513,-0.00023285,0. 00011971,-0.00056394,0.00093638,-0.00111091,-0.00019829,-0.00838664,0. 41372636,-0.00126715,-0.00138666,0.00243014,0.02016794,-0.01224146,-0. 00311385,0.22004799,0.01908139,-0.18316924,0.01914036,0.01901743,-0.00 999712,0.00189894,0.00044878,-0.00052993,-0.00000017,0.00186121,-0.000 20598,0.02250990,0.06557257,-0.07075250,-0.00006474,0.00003971,-0.0000 6085,0.00009655,0.00003451,-0.00001188,-0.29642719,-0.06957892,0.30988 649,0.00295172,0.00220105,-0.00299520,-0.00195974,0.00049436,0.0034410 1,0.01077572,0.00137543,-0.00466741,-0.16238477,0.19827763,0.02684934, -0.03124114,0.03387169,0.01929446,-0.00255434,-0.00575319,0.00183734,0 .00002039,-0.00014355,-0.00013336,-0.00008761,-0.00012766,-0.00016939, 0.00021364,-0.00045774,0.00007496,-0.00191300,-0.00352115,0.00260226,0 .42087210,-0.00099089,-0.00150088,0.00097482,-0.00018000,-0.00253396,0 .00083164,-0.00177351,-0.05327199,0.01317856,0.19743275,-0.46442074,-0 .04548892,0.03114626,-0.01367678,-0.01489990,-0.00065119,0.00429700,-0 .00002644,0.00030032,0.00036213,-0.00024963,0.00002500,0.00025747,0.00 012891,0.00048002,-0.00028235,-0.00016049,0.00226631,-0.00423354,-0.00 046494,-0.18990510,0.74238377,-0.00205255,-0.00161716,0.00273808,0.001 57154,-0.00003966,-0.00278337,-0.00333952,0.01183662,0.00526507,0.0263 9975,-0.04601103,-0.06469731,0.02022364,-0.01845685,-0.00375902,0.0021 5043,0.00383363,-0.00043347,-0.00027161,-0.00001536,-0.00029314,-0.000 03719,-0.00001668,-0.00000418,-0.00027329,0.00030821,-0.00010719,0.001 40589,0.00300226,-0.00024313,-0.15438031,-0.00519684,0.22905994,0.0042 7339,0.00183537,0.00029727,0.00089374,0.00112861,0.00214528,-0.0018797 5,0.00136306,0.00151494,-0.01836008,-0.01749239,0.01814138,-0.06311330 ,-0.05974781,0.02832331,0.00455111,-0.00171994,-0.00114024,-0.00006304 ,-0.00001986,0.00016771,-0.00004488,-0.00005130,-0.00004887,-0.0003471 7,-0.00031313,-0.00012641,-0.00003114,-0.00069019,0.00013035,-0.001545 73,0.00008728,0.00065885,0.07717177,0.00136450,-0.00128168,-0.00233652 ,-0.00005746,0.00052035,0.00078392,0.00043324,0.00025763,-0.00046627,- 0.00771609,0.00148159,0.00501862,-0.06125489,-0.16278644,0.05794290,-0 .00716092,-0.04250381,0.00316969,-0.00003473,-0.00003717,0.00002132,-0 .00015991,-0.00037554,0.00010121,0.00006873,-0.00012610,0.00013525,0.0 0018031,-0.00001594,-0.00007250,0.00029255,-0.00049370,-0.00011182,0.0 7208679,0.20700671,0.00444177,-0.00084538,0.00070732,0.00114913,0.0006 0302,0.00146288,0.00151413,0.00060073,-0.00017456,0.01623270,0.0118886 9,-0.00756826,0.02851388,0.06057487,-0.05979857,-0.00241150,-0.0092471 4,0.00669505,0.00013097,0.00003064,0.00012909,-0.00017059,-0.00022880, 0.00023381,-0.00044056,-0.00017358,-0.00031840,0.00000234,0.00017188,- 0.00015866,0.00039967,0.00003149,-0.00073441,-0.04518875,-0.06750334,0 .06869665,-0.00625321,-0.00599355,0.01499401,0.00240060,-0.00006442,0. 00455796,0.00002551,-0.00004021,-0.00050784,0.00262461,-0.00048135,0.0 0343700,-0.00512608,0.01139134,0.01573855,-0.11930813,0.00317672,0.086 42109,-0.00002485,-0.00006829,0.00005715,-0.00039783,-0.00035206,-0.00 066362,-0.00043839,-0.00016226,0.00000921,0.00002868,-0.00006422,-0.00 002279,0.00016366,0.00006810,-0.00020496,-0.00053929,0.00028150,-0.001 28676,0.12785383,-0.01810617,-0.00494015,0.02055310,-0.00043850,-0.002 49818,0.00105827,-0.00005586,-0.00004593,0.00002583,-0.00018649,-0.002 13668,-0.00123179,0.01937473,-0.00986292,-0.02278708,0.00631587,-0.034 17773,-0.00864794,0.00000779,-0.00001013,-0.00000702,-0.00064161,-0.00 015366,0.00067428,-0.00009560,0.00019382,0.00044331,0.00001851,0.00007 298,-0.00002543,0.00050643,-0.00010874,-0.00020422,0.00063838,-0.00038 749,-0.00055771,-0.00751272,0.05415584,0.01744385,0.01141435,-0.014650 05,0.00276999,0.00132924,0.00233327,-0.00018113,-0.00003028,-0.0000465 8,0.00245105,-0.00130848,0.00182302,0.01588539,-0.01039049,-0.00995666 ,0.08576852,-0.01145203,-0.14162283,0.00003140,0.00002935,0.00001913,- 0.00059939,0.00040125,-0.00007889,-0.00028183,-0.00009316,-0.00033827, -0.00010641,-0.00013101,0.00000654,-0.00000028,0.00022904,-0.00015633, -0.00108279,-0.00047208,-0.00058951,-0.12106148,0.01083061,0.16534716, -0.00071276,-0.00071158,0.00095476,0.00020742,-0.00052181,-0.00075646, -0.00103963,0.00069255,-0.00159163,-0.01916543,0.01595243,0.01353042,0 .00243670,0.00115840,0.00233452,-0.00005888,0.00167135,0.00030633,0.00 012975,0.00034443,0.00004683,0.00002259,0.00007163,0.00004695,-0.00000 399,0.00005485,-0.00010002,-0.00028781,-0.00012142,0.00012848,-0.17127 990,0.02168574,0.08103203,0.00006775,-0.00003283,0.00002559,-0.0002141 0,0.00007240,0.00004686,0.19759026,-0.00048293,-0.00022926,0.00056263, 0.00034853,-0.00017266,-0.00057269,0.00030019,-0.00117760,-0.00057336, 0.02885241,-0.01141402,-0.01498902,0.00176028,-0.00221920,0.00036686,0 .00038953,0.00080151,-0.00016583,-0.00006039,0.00004354,0.00008018,0.0 0001338,-0.00003614,0.00000269,-0.00005212,0.00004220,0.00001017,0.000 08050,-0.00158039,0.00022262,0.02012003,-0.03733683,-0.01387996,-0.000 05359,-0.00001540,0.00006829,-0.00008785,-0.00004301,-0.00009351,-0.03 660537,0.05207066,-0.00005077,-0.00011120,0.00020735,0.00011103,0.0001 2790,0.00000389,-0.00172076,-0.00089187,-0.00218473,0.01040751,-0.0072 3720,0.00045962,0.00327970,0.00059001,0.00469275,-0.00039473,0.0006221 6,0.00046590,0.00011684,-0.00013127,0.00028866,0.00001214,-0.00000469, 0.00000918,-0.00009103,-0.00003008,-0.00001493,0.00010958,0.00025028,- 0.00016567,0.08187576,-0.01490707,-0.09124546,-0.00000121,0.00006806,- 0.00005126,-0.00033004,0.00013278,-0.00027801,-0.10838752,0.01745617,0 .08879934,0.00002137,0.00016227,-0.00026815,-0.00001266,0.00020167,-0. 00004506,0.00180614,0.00115622,0.00412591,0.00792490,0.01110926,-0.003 51122,-0.00178267,0.00042720,-0.00106987,0.00003319,-0.00045566,-0.000 04442,-0.00017667,-0.00021231,-0.00025091,0.00001029,-0.00001715,0.000 01050,0.00006003,0.00007957,0.00008472,0.00003490,-0.00002092,-0.00022 478,-0.06034366,-0.05897512,0.02613366,-0.00042915,0.00057013,0.000400 63,0.00008579,-0.00001295,0.00001871,-0.00872999,-0.01422912,0.0144835 4,0.06175243,0.00040698,0.00052313,-0.00061548,-0.00021690,-0.00012934 ,0.00072343,0.00193326,-0.00217193,0.00086971,-0.00125377,-0.04212470, 0.01098060,-0.00037061,-0.00072030,-0.00010272,-0.00042148,-0.00099886 ,0.00011599,-0.00011218,-0.00023675,-0.00001013,0.00000753,-0.00007589 ,-0.00003082,0.00008417,-0.00011372,0.00008003,0.00031459,0.00027010,- 0.00026009,-0.05681876,-0.16833660,0.06577254,0.00062427,0.00006453,-0 .00036163,0.00009268,0.00006222,-0.00011748,-0.00371773,0.00091191,0.0 0415189,0.05971800,0.21281605,0.00024944,0.00019125,-0.00048075,-0.000 31569,-0.00000370,0.00012789,0.00383061,0.00089753,0.00563909,0.000011 41,0.00335946,0.00593680,-0.00176235,-0.00034987,-0.00215583,0.0001899 6,-0.00065087,-0.00015412,-0.00019399,0.00001656,-0.00046226,0.0000025 9,0.00003620,0.00000850,0.00017840,0.00004309,0.00009544,-0.00025698,0 .00011838,-0.00024155,0.02538900,0.06735305,-0.07218818,0.00038413,-0. 00035342,0.00024005,0.00011948,-0.00008236,0.00018156,0.01222920,0.010 99024,-0.00197469,-0.03980291,-0.08141369,0.06545201,-0.00026550,0.000 43942,-0.00011357,-0.00060575,0.00104311,0.00471778,-0.02903092,0.0226 7730,0.01328989,-0.00202104,-0.00075717,-0.00061350,0.00026051,0.00014 728,-0.00012810,0.00009373,-0.00001317,0.00010150,0.00601188,-0.000374 65,0.00156860,-0.00019479,0.00008641,0.00003943,0.00001844,-0.00015415 ,-0.00006168,-0.10674426,0.08908741,0.01242838,-0.00090074,-0.00031797 ,0.00050929,-0.00001375,-0.00006248,-0.00001610,-0.00004042,-0.0000063 9,0.00004169,0.00053414,-0.00051700,-0.00009145,0.00003870,-0.00015363 ,0.00019658,0.13237177,-0.00121914,-0.00022941,0.00111938,0.00127836,- 0.00070963,0.00063830,0.00947671,0.00160539,-0.00355116,-0.00071826,0. 00065684,-0.00030309,0.00003238,-0.00059062,-0.00072070,0.00025437,0.0 0134053,-0.00013844,0.01065257,-0.02263766,0.00230853,-0.00005620,-0.0 0012596,-0.00003540,-0.00003278,-0.00010918,0.00005977,0.09092489,-0.1 5074401,-0.02178925,-0.00034752,-0.00091108,0.00030381,0.00006275,0.00 007698,-0.00000243,0.00007436,-0.00001284,0.00002930,0.00005160,0.0002 7806,-0.00005953,0.00025359,0.00022306,-0.00011405,-0.11094639,0.17162 488,-0.00075238,0.00000308,0.00022371,0.00417790,0.00171621,0.00511479 ,0.01809502,-0.01108718,-0.00076913,-0.00061423,-0.00064875,-0.0029142 3,-0.00019981,-0.00017066,-0.00020505,0.00012844,0.00032427,0.00015170 ,-0.00123661,0.00829139,0.00730380,-0.00034760,-0.00000989,-0.00017627 ,-0.00007178,-0.00012726,-0.00005199,0.01140974,-0.02081400,-0.0430785 2,0.00032429,0.00025250,-0.00037395,-0.00004610,0.00000659,-0.00001702 ,0.00002823,0.00000567,0.00000385,-0.00012429,0.00028077,0.00029616,0. 00014711,0.00008785,0.00024242,-0.03203216,0.02194646,0.03350056,0.037 31684,0.02214660,-0.05852183,0.02009638,0.02686033,0.06938999,-0.02767 398,0.00590588,-0.01006479,-0.00365664,0.00241772,-0.00504472,0.015903 71,0.02103001,0.04176206,-0.00458615,-0.05718109,0.00372477,-0.0001115 9,0.00035671,-0.00045591,-0.00282318,0.00062080,-0.00179017,-0.0056877 0,-0.00569868,-0.00201393,-0.00038320,0.00059397,-0.00085171,0.0000111 4,-0.00005630,0.00026767,-0.00188596,-0.00012413,-0.00190111,-0.001528 94,-0.00000601,-0.00115344,0.00044361,0.00000538,0.00033175,-0.0002785 7,-0.00034607,-0.00009378,0.00080253,0.00008053,0.00126590,0.11027016, 0.02651477,0.02023848,-0.05315080,0.02930064,0.01742396,0.06174840,-0. 00581009,0.00516655,-0.00121318,-0.00054742,-0.00045053,-0.00231877,0. 01252154,0.01509769,0.04465239,-0.00423517,-0.05036046,0.00392345,-0.0 0026085,-0.00064214,0.00017029,-0.00150697,-0.00010400,-0.00097146,-0. 00584792,-0.00600215,-0.00155062,0.00175347,0.00004793,-0.00108871,-0. 00029445,-0.00035954,0.00091276,-0.00147094,0.00005825,-0.00147259,-0. 00056107,-0.00009392,-0.00110427,0.00031108,0.00024730,0.00026456,-0.0 0016691,-0.00009270,-0.00025328,-0.00014206,0.00065857,0.00041691,0.11 346537,0.21232882,0.00891034,0.00250268,-0.03900679,0.00563121,0.00705 236,0.01271872,-0.01416993,0.00390472,-0.00274819,-0.00046116,0.002107 26,-0.00415901,0.00367487,0.01448326,0.00966837,-0.00278798,-0.0186999 9,-0.00384132,-0.00029988,0.00022107,-0.00037302,-0.00079665,0.0004107 0,-0.00074802,-0.00093736,-0.00142487,0.00000449,0.00068413,-0.0002743 7,0.00024458,-0.00108059,0.00007648,0.00109084,-0.00152368,-0.00057797 ,-0.00124542,-0.00054517,0.00005579,0.00026417,0.00042563,0.00014765,- 0.00018613,-0.00014580,-0.00041046,-0.00011425,0.00013272,0.00010016,0 .00019330,-0.06771712,-0.11152155,0.09587214,-0.00201342,0.00232777,0. 00347774,-0.01221536,-0.01276923,-0.00871795,-0.00254624,-0.00118758,- 0.00017922,-0.01846778,0.00491954,-0.00362315,-0.00347613,0.00227470,0 .00688023,0.00092789,-0.01110045,-0.00877666,-0.00030858,-0.00064563,0 .00029111,0.00118994,-0.00149202,-0.00037715,-0.00104475,-0.00113760,- 0.00035734,0.00115324,0.00015125,-0.00050093,0.00014035,-0.00200073,-0 .00069137,0.00222730,0.00277959,-0.00218776,0.00155402,0.00004679,-0.0 0087846,-0.00044707,0.00031378,0.00076223,0.00025869,0.00098477,-0.000 48163,-0.00059113,0.00040257,-0.00006040,-0.12290873,-0.17093080,0.062 90621,0.58094351,-0.01983419,-0.01854205,0.02961821,-0.02732270,-0.025 12513,-0.04028071,0.00375166,-0.00162109,0.00172966,0.00529398,-0.0007 7714,0.00417441,-0.01524256,-0.02355332,-0.03754580,0.00188737,0.04033 344,-0.00480043,0.00014296,0.00038917,-0.00029213,-0.00013312,0.000427 03,0.00015961,-0.00157262,0.00064729,-0.00213714,-0.00080491,0.0001163 9,0.00071961,0.00012671,0.00003249,-0.00065337,0.00448979,-0.00102828, 0.00676925,-0.00004796,0.00013331,0.00099724,-0.00039269,-0.00018165,- 0.00023061,0.00056250,0.00026123,0.00023639,0.00002609,-0.00047287,-0. 00046688,-0.10804500,-0.20491071,0.09122272,0.20411372,0.24346992,0.01 631818,0.01317442,-0.02729508,0.01263764,0.01039467,0.03652242,-0.0039 8839,-0.00033703,-0.00131688,-0.01530040,0.00297911,-0.00060781,0.0124 9171,0.01409962,0.01516240,-0.00571488,-0.04757687,-0.01527839,0.00004 627,-0.00013609,0.00009077,-0.00117729,-0.00001864,-0.00083289,-0.0010 1262,-0.00082632,-0.00025262,0.00019708,0.00083510,-0.00084001,0.00155 401,-0.00125640,-0.00117598,-0.00334684,0.00428827,-0.00716954,-0.0016 6962,-0.00037864,-0.00187989,-0.00016091,0.00000988,0.00072942,-0.0001 5497,0.00040796,-0.00003322,0.00011785,0.00004099,0.00056447,0.0255123 9,0.06646260,-0.06750203,-0.18298182,-0.06602615,0.13750548,-0.0023824 7,-0.00394533,0.00136747,0.00104126,-0.00177223,-0.00285717,-0.0006023 8,-0.00023669,0.00046211,0.00349640,-0.00002173,-0.00187580,-0.0114297 3,-0.00187058,-0.01238735,-0.00258837,0.00785013,-0.00085743,0.0002011 0,0.00028735,-0.00024637,-0.00060949,0.00112372,0.00048906,0.00012429, 0.00058884,-0.00033558,-0.00052577,0.00010961,0.00020847,-0.00093847,0 .00135889,0.00089785,-0.00093149,-0.00145382,0.00079209,-0.00086576,0. 00008162,0.00088740,0.00050722,-0.00009539,-0.00042282,-0.00027288,-0. 00075499,0.00012640,0.00027658,-0.00022469,-0.00009166,-0.01332286,0.0 0790417,0.00810029,-0.42437517,-0.04699638,0.14662752,0.45319731,-0.00 050448,0.00051568,-0.00064529,0.00002635,-0.00006293,-0.00071747,-0.00 006109,0.00024946,-0.00003040,0.00036934,0.00013837,-0.00060329,0.0017 9376,0.00184107,0.00239077,-0.00094530,-0.00118850,-0.00035724,-0.0000 1059,-0.00012922,0.00007113,0.00039764,-0.00012727,0.00015912,0.000302 05,-0.00011000,0.00036134,0.00011984,0.00002984,-0.00008958,0.00010257 ,0.00013374,0.00023394,-0.00075692,-0.00041442,-0.00034648,0.00035147, -0.00014635,-0.00006750,0.00003702,0.00001073,-0.00005993,-0.00015015, -0.00013080,-0.00002106,-0.00006210,0.00007866,-0.00000689,-0.02202779 ,-0.00825023,0.01062470,-0.01704661,-0.00959875,0.00386267,0.03806574, 0.01716016,0.00147112,0.00229188,-0.00263838,0.00046370,0.00206146,0.0 0325280,-0.00015496,0.00036772,-0.00020927,-0.00135496,0.00028742,-0.0 0067752,-0.00300931,0.00336010,0.00843041,-0.00130474,-0.00587098,-0.0 0049084,-0.00010099,-0.00010423,0.00007584,0.00025096,-0.00041905,-0.0 0021523,0.00001737,-0.00028154,0.00018802,0.00026462,-0.00030270,0.000 00080,-0.00021637,-0.00040626,0.00004102,0.00074187,0.00035811,-0.0003 3893,0.00093040,0.00014233,-0.00038127,0.00001303,0.00007607,0.0001489 0,0.00011342,0.00013288,-0.00011895,-0.00008697,0.00016693,-0.00000823 ,0.00735261,-0.00390736,-0.00013398,0.13549534,0.01680661,-0.06639227, -0.14088496,-0.01475840,0.05946727||0.00000602,0.00000167,-0.00000516, -0.00003340,-0.00000263,-0.00000689,0.00001118,0.00000097,0.00000747,0 .00000496,-0.00000308,0.00000726,-0.00000281,0.00000735,-0.00000898,0. 00000510,-0.00001131,-0.00000444,0.00000011,0.00000006,0.00000029,0.00 000154,-0.00000013,0.00000024,0.00000530,0.00000253,0.00000457,-0.0000 0195,-0.00000115,-0.00000219,0.00000055,0.00000079,-0.00000053,0.00000 200,0.00000137,0.00000264,0.00000120,-0.00000136,0.00000083,-0.0000002 2,0.00000017,0.00000017,0.00000015,0.00000020,0.00000019,-0.00000026,- 0.00000005,0.00000009,0.00000870,-0.00001169,0.00000272,-0.00000365,0. 00001446,0.00000341,-0.00000454,0.00000184,-0.00000170|||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 17:05:23 2017.