Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1552. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp16 15_ex3_da_transitionstatePM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.59159 -0.28529 0. C -2.47452 0.69938 -0.29521 C -3.61729 0.46431 -1.16634 C -3.82765 -0.88142 -1.68066 C -2.851 -1.90384 -1.31569 C -1.787 -1.61865 -0.52696 H -5.25696 1.44862 -2.19657 H -0.72744 -0.10972 0.63638 H -2.35123 1.70751 0.10116 C -4.55776 1.44893 -1.36602 C -4.97256 -1.22311 -2.3601 H -3.01321 -2.90686 -1.70819 H -1.05347 -2.38047 -0.26305 H -5.57015 -0.50825 -2.90854 O -6.10457 0.61885 -0.40771 O -6.146 -1.86394 0.42861 H -4.53109 2.38541 -0.8204 H -5.17067 -2.24389 -2.65501 S -6.40956 -0.80355 -0.4842 Add virtual bond connecting atoms O15 and H7 Dist= 4.06D+00. Add virtual bond connecting atoms O15 and C10 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.447 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.456 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4559 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3762 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4603 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3745 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3548 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.1464 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.0 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4567 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.4238 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1495 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8664 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9828 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6285 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.267 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1002 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2922 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5088 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.7517 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5309 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6517 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4376 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5588 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0695 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3714 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8004 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7093 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.4897 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.4303 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 99.3273 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 121.8829 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 113.6461 calculate D2E/DX2 analytically ! ! A23 A(15,10,17) 97.8389 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 123.147 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 121.4893 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.6269 calculate D2E/DX2 analytically ! ! A27 A(7,15,19) 114.6067 calculate D2E/DX2 analytically ! ! A28 A(10,15,19) 122.821 calculate D2E/DX2 analytically ! ! A29 A(15,19,16) 130.9044 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4877 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2927 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9342 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2854 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1986 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9078 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.3956 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3136 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.4117 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.795 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.3376 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.9544 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6611 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.2912 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.0252 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.0729 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.9205 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -111.0279 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) -5.6646 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -25.8849 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 61.1668 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) 166.5301 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0744 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.734 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -172.9677 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.224 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 26.289 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) -173.8457 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -160.9607 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -1.0954 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8967 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.4052 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3032 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3949 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,19) -39.9451 calculate D2E/DX2 analytically ! ! D36 D(17,10,15,19) -164.2033 calculate D2E/DX2 analytically ! ! D37 D(7,15,19,16) 133.9021 calculate D2E/DX2 analytically ! ! D38 D(10,15,19,16) 100.7277 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 -1.591592 -0.285285 0.000000 2 6 0 -2.474517 0.699376 -0.295210 3 6 0 -3.617289 0.464313 -1.166341 4 6 0 -3.827654 -0.881418 -1.680662 5 6 0 -2.850996 -1.903837 -1.315687 6 6 0 -1.787001 -1.618646 -0.526961 7 1 0 -5.256962 1.448619 -2.196572 8 1 0 -0.727443 -0.109718 0.636376 9 1 0 -2.351229 1.707509 0.101164 10 6 0 -4.557760 1.448926 -1.366017 11 6 0 -4.972558 -1.223109 -2.360097 12 1 0 -3.013212 -2.906859 -1.708187 13 1 0 -1.053471 -2.380465 -0.263047 14 1 0 -5.570150 -0.508246 -2.908544 15 8 0 -6.104570 0.618855 -0.407706 16 8 0 -6.146003 -1.863943 0.428613 17 1 0 -4.531088 2.385414 -0.820398 18 1 0 -5.170667 -2.243889 -2.655012 19 16 0 -6.409562 -0.803548 -0.484200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355088 0.000000 3 C 2.454729 1.456040 0.000000 4 C 2.860065 2.499873 1.455943 0.000000 5 C 2.436563 2.821317 2.493520 1.460277 0.000000 6 C 1.446971 2.428912 2.845607 2.457396 1.354809 7 H 4.611539 3.452324 2.172271 2.781754 4.219430 8 H 1.087452 2.138867 3.454057 3.946580 3.396894 9 H 2.135067 1.090250 2.180599 3.472359 3.911400 10 C 3.697518 2.459340 1.376161 2.462227 3.762525 11 C 4.228534 3.768278 2.471680 1.374478 2.460733 12 H 3.436795 3.910451 3.467464 2.183228 1.089231 13 H 2.179116 3.392024 3.934700 3.457292 2.136895 14 H 4.933383 4.227388 2.791918 2.164080 3.446544 15 O 4.620678 3.632688 2.604991 3.009249 4.215940 16 O 4.839270 4.535894 3.789334 3.284682 3.728437 17 H 4.055407 2.710725 2.155304 3.450662 4.633109 18 H 4.867751 4.636885 3.458827 2.146944 2.700056 19 S 4.869895 4.216524 3.141588 2.846723 3.816464 6 7 8 9 10 6 C 0.000000 7 H 4.923042 0.000000 8 H 2.180110 5.565119 0.000000 9 H 3.431647 3.713475 2.495085 0.000000 10 C 4.217952 1.085682 4.594592 2.662379 0.000000 11 C 3.696567 2.691794 5.314084 4.638717 2.880976 12 H 2.135037 4.923731 4.306473 5.000436 4.634174 13 H 1.089993 6.005809 2.464051 4.304458 5.306677 14 H 4.606207 2.105780 6.014740 4.932481 2.689767 15 O 4.864364 2.146390 5.525796 3.941026 2.000000 16 O 4.469249 4.319150 5.699234 5.221379 4.088803 17 H 4.862984 1.816131 4.776567 2.461832 1.084168 18 H 4.045828 3.721858 5.927070 5.582050 3.959046 19 S 4.694069 3.054989 5.832972 4.808131 3.046377 11 12 13 14 15 11 C 0.000000 12 H 2.664402 0.000000 13 H 4.593075 2.491206 0.000000 14 H 1.081175 3.705689 5.559159 0.000000 15 O 2.913093 4.866046 5.876261 2.794665 0.000000 16 O 3.092660 3.932934 5.165179 3.647758 2.620197 17 H 3.948038 5.576762 5.926050 3.716621 2.401435 18 H 1.080839 2.447574 4.763555 1.798978 3.757374 19 S 2.400000 4.178188 5.587780 2.582491 1.456744 16 17 18 19 16 O 0.000000 17 H 4.714341 0.000000 18 H 3.256437 5.020490 0.000000 19 S 1.423773 3.716339 2.884765 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752817 0.228615 -0.791591 2 6 0 -1.869892 1.213276 -0.496381 3 6 0 -0.727120 0.978213 0.374750 4 6 0 -0.516755 -0.367518 0.889071 5 6 0 -1.493413 -1.389937 0.524096 6 6 0 -2.557408 -1.104746 -0.264630 7 1 0 0.912553 1.962519 1.404981 8 1 0 -3.616966 0.404182 -1.427967 9 1 0 -1.993180 2.221409 -0.892755 10 6 0 0.213351 1.962826 0.574426 11 6 0 0.628149 -0.709209 1.568506 12 1 0 -1.331197 -2.392959 0.916596 13 1 0 -3.290938 -1.866565 -0.528544 14 1 0 1.225741 0.005654 2.116953 15 8 0 1.760161 1.132755 -0.383885 16 8 0 1.801594 -1.350043 -1.220204 17 1 0 0.186679 2.899314 0.028807 18 1 0 0.826258 -1.729989 1.863421 19 16 0 2.065153 -0.289648 -0.307391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6538800 0.8076188 0.6945513 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2152519072 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) = -0.503989961180E-02 A.U. after 22 cycles NFock= 21 Conv=0.88D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.23D-04 Max=5.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.00D-05 Max=7.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.85D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.22D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.39D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.97D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.82D-09 Max=5.21D-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 -- -1.16905 -1.09742 -1.08406 -1.01330 -0.98676 Alpha occ. eigenvalues -- -0.90047 -0.84436 -0.77143 -0.75028 -0.71331 Alpha occ. eigenvalues -- -0.63110 -0.60885 -0.58882 -0.56831 -0.54589 Alpha occ. eigenvalues -- -0.53563 -0.52461 -0.51720 -0.50978 -0.49442 Alpha occ. eigenvalues -- -0.47792 -0.45355 -0.44419 -0.43185 -0.42725 Alpha occ. eigenvalues -- -0.39682 -0.37452 -0.34297 -0.30781 Alpha virt. eigenvalues -- -0.03030 -0.01398 0.01954 0.03311 0.04591 Alpha virt. eigenvalues -- 0.09471 0.10280 0.14430 0.14603 0.16291 Alpha virt. eigenvalues -- 0.17248 0.18421 0.18877 0.19560 0.20825 Alpha virt. eigenvalues -- 0.20996 0.21210 0.21602 0.21708 0.22555 Alpha virt. eigenvalues -- 0.22799 0.22944 0.23677 0.27933 0.28911 Alpha virt. eigenvalues -- 0.29463 0.30084 0.33085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.216840 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.070178 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172036 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.801739 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.246226 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.057226 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.853387 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846985 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.070268 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.537520 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839380 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.858830 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.829988 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.631262 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.607604 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854238 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828122 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.819288 Mulliken charges: 1 1 C -0.216840 2 C -0.070178 3 C -0.172036 4 C 0.198261 5 C -0.246226 6 C -0.057226 7 H 0.146613 8 H 0.153015 9 H 0.141115 10 C -0.070268 11 C -0.537520 12 H 0.160620 13 H 0.141170 14 H 0.170012 15 O -0.631262 16 O -0.607604 17 H 0.145762 18 H 0.171878 19 S 1.180712 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063825 2 C 0.070937 3 C -0.172036 4 C 0.198261 5 C -0.085606 6 C 0.083944 10 C 0.222107 11 C -0.195629 15 O -0.631262 16 O -0.607604 19 S 1.180712 APT charges: 1 1 C -0.216840 2 C -0.070178 3 C -0.172036 4 C 0.198261 5 C -0.246226 6 C -0.057226 7 H 0.146613 8 H 0.153015 9 H 0.141115 10 C -0.070268 11 C -0.537520 12 H 0.160620 13 H 0.141170 14 H 0.170012 15 O -0.631262 16 O -0.607604 17 H 0.145762 18 H 0.171878 19 S 1.180712 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063825 2 C 0.070937 3 C -0.172036 4 C 0.198261 5 C -0.085606 6 C 0.083944 10 C 0.222107 11 C -0.195629 15 O -0.631262 16 O -0.607604 19 S 1.180712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0134 Y= 1.5114 Z= 2.2679 Tot= 2.7254 N-N= 3.412152519072D+02 E-N=-6.110167573980D+02 KE=-3.440000255230D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.503 4.428 122.542 18.105 2.134 54.335 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 0.000050425 -0.000119037 0.000009150 2 6 -0.000079753 0.000049690 -0.000049434 3 6 0.000064772 -0.000035618 0.000030928 4 6 -0.000030251 -0.000066558 -0.000025544 5 6 -0.000079346 0.000017188 -0.000045883 6 6 0.000052682 0.000067292 0.000043842 7 1 -0.000024734 -0.000006208 -0.000010021 8 1 0.000005346 0.000011223 -0.000005488 9 1 0.000009247 0.000016846 0.000012262 10 6 -0.000551339 -0.000233792 0.000313859 11 6 -0.003398779 0.001025901 0.004631357 12 1 0.000003870 -0.000004201 -0.000003217 13 1 -0.000010903 -0.000010326 0.000004766 14 1 -0.000013199 0.000009087 -0.000018314 15 8 0.000469362 0.000308143 -0.000326366 16 8 -0.000019135 -0.000051247 0.000025224 17 1 -0.000000149 -0.000011694 0.000003962 18 1 -0.000021742 0.000023077 0.000003768 19 16 0.003573625 -0.000989766 -0.004594852 ------------------------------------------------------------------- Cartesian Forces: Max 0.004631357 RMS 0.001107084 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013155796 RMS 0.002900868 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07827 0.00688 0.00838 0.00902 0.01111 Eigenvalues --- 0.01647 0.01665 0.01985 0.02262 0.02311 Eigenvalues --- 0.02471 0.02706 0.02912 0.03044 0.03307 Eigenvalues --- 0.03710 0.06392 0.07582 0.07897 0.08570 Eigenvalues --- 0.09472 0.10294 0.10804 0.10943 0.11159 Eigenvalues --- 0.11262 0.13789 0.14837 0.14989 0.16493 Eigenvalues --- 0.19229 0.20751 0.24384 0.26264 0.26369 Eigenvalues --- 0.26795 0.27166 0.27483 0.27947 0.28064 Eigenvalues --- 0.29665 0.40516 0.41369 0.43040 0.46019 Eigenvalues --- 0.48824 0.57149 0.63832 0.66531 0.70488 Eigenvalues --- 0.80660 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 D29 1 -0.65412 0.29139 -0.28113 -0.23783 0.22295 R19 R14 R9 A29 R7 1 0.20441 -0.16477 0.16330 -0.13874 0.13632 RFO step: Lambda0=1.588064438D-03 Lambda=-2.42050815D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04035992 RMS(Int)= 0.00080715 Iteration 2 RMS(Cart)= 0.00124734 RMS(Int)= 0.00026923 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00026922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56074 0.00037 0.00000 -0.00309 -0.00309 2.55766 R2 2.73438 0.00058 0.00000 0.00324 0.00324 2.73762 R3 2.05499 0.00000 0.00000 0.00075 0.00075 2.05574 R4 2.75152 -0.00036 0.00000 0.00751 0.00751 2.75903 R5 2.06027 0.00002 0.00000 0.00025 0.00025 2.06052 R6 2.75133 -0.00267 0.00000 0.00825 0.00825 2.75958 R7 2.60057 -0.00239 0.00000 -0.01571 -0.01571 2.58486 R8 2.75952 -0.00030 0.00000 0.00066 0.00066 2.76019 R9 2.59739 0.00031 0.00000 0.00017 0.00017 2.59755 R10 2.56022 0.00040 0.00000 -0.00157 -0.00157 2.55865 R11 2.05835 0.00000 0.00000 0.00074 0.00074 2.05909 R12 2.05979 0.00000 0.00000 0.00024 0.00024 2.06002 R13 2.05164 -0.00012 0.00000 -0.00294 -0.00272 2.04892 R14 4.05609 -0.00079 0.00000 0.02451 0.02442 4.08051 R15 3.77945 -0.00422 0.00000 0.19094 0.19092 3.97037 R16 2.04878 -0.00001 0.00000 -0.00222 -0.00222 2.04656 R17 2.04312 0.00002 0.00000 0.00501 0.00501 2.04814 R18 2.04249 -0.00002 0.00000 0.00344 0.00344 2.04593 R19 2.75285 0.00051 0.00000 -0.01005 -0.01005 2.74280 R20 2.69054 0.00005 0.00000 0.00443 0.00443 2.69497 A1 2.09700 0.00000 0.00000 0.00126 0.00126 2.09826 A2 2.12697 -0.00001 0.00000 0.00043 0.00043 2.12740 A3 2.05919 0.00001 0.00000 -0.00169 -0.00169 2.05750 A4 2.12282 -0.00100 0.00000 0.00113 0.00114 2.12395 A5 2.11651 0.00049 0.00000 0.00151 0.00151 2.11802 A6 2.04378 0.00050 0.00000 -0.00263 -0.00263 2.04116 A7 2.06459 0.00109 0.00000 -0.00412 -0.00412 2.06047 A8 2.10327 0.00535 0.00000 -0.00096 -0.00096 2.10231 A9 2.10751 -0.00663 0.00000 0.00577 0.00577 2.11328 A10 2.05130 0.00057 0.00000 0.00083 0.00083 2.05213 A11 2.12322 -0.00349 0.00000 -0.00081 -0.00082 2.12240 A12 2.10203 0.00271 0.00000 -0.00043 -0.00044 2.10160 A13 2.12160 -0.00078 0.00000 0.00090 0.00090 2.12250 A14 2.04325 0.00039 0.00000 -0.00069 -0.00069 2.04256 A15 2.11833 0.00039 0.00000 -0.00021 -0.00021 2.11812 A16 2.10836 0.00006 0.00000 0.00013 0.00013 2.10850 A17 2.05441 -0.00002 0.00000 -0.00082 -0.00082 2.05359 A18 2.12040 -0.00004 0.00000 0.00069 0.00069 2.12108 A19 2.15427 0.00145 0.00000 0.01299 0.01159 2.16586 A20 1.73359 -0.01316 0.00000 -0.03296 -0.03279 1.70079 A21 2.12726 0.00094 0.00000 0.00589 0.00529 2.13255 A22 1.98350 -0.00178 0.00000 -0.00418 -0.00522 1.97828 A23 1.70761 0.00975 0.00000 0.03522 0.03535 1.74296 A24 2.14932 -0.00001 0.00000 -0.00603 -0.00623 2.14309 A25 2.12039 0.00003 0.00000 -0.00239 -0.00258 2.11781 A26 1.96571 -0.00002 0.00000 -0.00209 -0.00230 1.96341 A27 2.00026 -0.00698 0.00000 -0.01002 -0.00902 1.99125 A28 2.14363 -0.00961 0.00000 -0.02204 -0.02279 2.12084 A29 2.28471 0.00007 0.00000 -0.00786 -0.00786 2.27685 D1 -0.02597 -0.00065 0.00000 0.00195 0.00195 -0.02401 D2 3.12925 -0.00005 0.00000 0.00030 0.00029 3.12954 D3 3.12299 -0.00054 0.00000 0.00227 0.00228 3.12527 D4 -0.00498 0.00007 0.00000 0.00062 0.00062 -0.00436 D5 -0.00347 -0.00049 0.00000 0.00061 0.00061 -0.00285 D6 -3.13998 0.00024 0.00000 0.00088 0.00088 -3.13910 D7 3.13104 -0.00060 0.00000 0.00031 0.00031 3.13135 D8 -0.00547 0.00013 0.00000 0.00058 0.00058 -0.00490 D9 0.04209 0.00166 0.00000 -0.00438 -0.00437 0.03772 D10 3.05075 -0.00048 0.00000 0.00198 0.00197 3.05272 D11 -3.11258 0.00108 0.00000 -0.00276 -0.00275 -3.11533 D12 -0.10392 -0.00106 0.00000 0.00360 0.00359 -0.10033 D13 -0.02899 -0.00149 0.00000 0.00406 0.00406 -0.02493 D14 2.98959 -0.00325 0.00000 0.00012 0.00012 2.98971 D15 -3.03731 -0.00030 0.00000 -0.00177 -0.00178 -3.03909 D16 -0.01873 -0.00206 0.00000 -0.00572 -0.00572 -0.02445 D17 2.82605 0.00001 0.00000 0.06648 0.06650 2.89255 D18 -1.93780 -0.00654 0.00000 -0.04211 -0.04209 -1.97989 D19 -0.09887 -0.00335 0.00000 -0.01966 -0.01973 -0.11860 D20 -0.45178 -0.00156 0.00000 0.07222 0.07226 -0.37952 D21 1.06756 -0.00811 0.00000 -0.03636 -0.03633 1.03123 D22 2.90650 -0.00491 0.00000 -0.01392 -0.01397 2.89252 D23 0.00130 0.00037 0.00000 -0.00158 -0.00158 -0.00028 D24 -3.13695 -0.00020 0.00000 -0.00337 -0.00337 -3.14032 D25 -3.01886 0.00256 0.00000 0.00234 0.00234 -3.01652 D26 0.12608 0.00199 0.00000 0.00055 0.00055 0.12663 D27 0.45883 0.00099 0.00000 0.01637 0.01634 0.47517 D28 -3.03418 0.00100 0.00000 -0.02150 -0.02147 -3.05565 D29 -2.80929 -0.00098 0.00000 0.01240 0.01237 -2.79692 D30 -0.01912 -0.00097 0.00000 -0.02547 -0.02543 -0.04455 D31 0.01565 0.00063 0.00000 -0.00076 -0.00076 0.01489 D32 -3.13121 -0.00013 0.00000 -0.00104 -0.00104 -3.13225 D33 -3.12943 0.00123 0.00000 0.00112 0.00111 -3.12832 D34 0.00689 0.00047 0.00000 0.00083 0.00083 0.00772 D35 -0.69717 0.00015 0.00000 0.00285 0.00209 -0.69509 D36 -2.86589 -0.00002 0.00000 -0.00446 -0.00407 -2.86996 D37 2.33703 -0.00081 0.00000 0.00836 0.00792 2.34495 D38 1.75803 0.00085 0.00000 0.02184 0.02228 1.78031 Item Value Threshold Converged? Maximum Force 0.013156 0.000450 NO RMS Force 0.002901 0.000300 NO Maximum Displacement 0.141204 0.001800 NO RMS Displacement 0.041181 0.001200 NO Predicted change in Energy=-4.447130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582959 -0.278087 -0.005719 2 6 0 -2.451658 0.714388 -0.309356 3 6 0 -3.607647 0.484955 -1.171150 4 6 0 -3.836353 -0.869254 -1.667449 5 6 0 -2.871010 -1.899087 -1.291965 6 6 0 -1.800019 -1.617636 -0.512848 7 1 0 -5.273646 1.459512 -2.163109 8 1 0 -0.712417 -0.107248 0.623873 9 1 0 -2.312259 1.726583 0.071383 10 6 0 -4.525909 1.477405 -1.378160 11 6 0 -4.989974 -1.206840 -2.334251 12 1 0 -3.049614 -2.905997 -1.668144 13 1 0 -1.075688 -2.385442 -0.240495 14 1 0 -5.572684 -0.488850 -2.899602 15 8 0 -6.145126 0.557516 -0.405396 16 8 0 -6.125281 -1.938665 0.366090 17 1 0 -4.493347 2.415350 -0.837719 18 1 0 -5.190389 -2.228537 -2.631115 19 16 0 -6.397737 -0.866021 -0.533357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353455 0.000000 3 C 2.457606 1.460013 0.000000 4 C 2.861575 2.503941 1.460309 0.000000 5 C 2.437447 2.823407 2.498177 1.460627 0.000000 6 C 1.448685 2.429893 2.849873 2.457608 1.353979 7 H 4.614624 3.457633 2.170091 2.781122 4.220396 8 H 1.087849 2.137981 3.457625 3.948391 3.397152 9 H 2.134601 1.090382 2.182557 3.476315 3.913617 10 C 3.691382 2.455006 1.367850 2.462922 3.761226 11 C 4.229941 3.772846 2.475036 1.374566 2.460808 12 H 3.438116 3.912932 3.472313 2.183410 1.089622 13 H 2.180227 3.392194 3.939051 3.457788 2.136659 14 H 4.933243 4.230598 2.792349 2.162811 3.445621 15 O 4.655249 3.698045 2.651499 2.993139 4.188166 16 O 4.850614 4.581530 3.817790 3.243164 3.652532 17 H 4.051812 2.709415 2.149898 3.450901 4.631704 18 H 4.869343 4.642414 3.464045 2.147024 2.698403 19 S 4.879156 4.256690 3.164889 2.801225 3.752401 6 7 8 9 10 6 C 0.000000 7 H 4.925270 0.000000 8 H 2.180890 5.570172 0.000000 9 H 3.433295 3.719421 2.495531 0.000000 10 C 4.214086 1.084240 4.589333 2.657726 0.000000 11 C 3.696225 2.686856 5.315741 4.643512 2.886978 12 H 2.134495 4.924325 4.306834 5.003043 4.634409 13 H 1.090118 6.008575 2.463588 4.305244 5.302820 14 H 4.604753 2.104272 6.015205 4.936118 2.697533 15 O 4.860328 2.159313 5.569168 4.035456 2.101031 16 O 4.425323 4.320850 5.720107 5.297172 4.155711 17 H 4.860507 1.810843 4.774429 2.461302 1.082994 18 H 4.044115 3.718557 5.928494 5.588389 3.968052 19 S 4.658794 3.054141 5.851306 4.876313 3.115940 11 12 13 14 15 11 C 0.000000 12 H 2.663800 0.000000 13 H 4.592881 2.491092 0.000000 14 H 1.083827 3.704722 5.557957 0.000000 15 O 2.857939 4.813798 5.864077 2.764713 0.000000 16 O 3.019327 3.812291 5.105481 3.615532 2.612758 17 H 3.950507 5.575903 5.923231 3.721654 2.523257 18 H 1.082662 2.443191 4.761349 1.801317 3.691536 19 S 2.311098 4.081565 5.542438 2.534184 1.451428 16 17 18 19 16 O 0.000000 17 H 4.803105 0.000000 18 H 3.152981 5.026710 0.000000 19 S 1.426115 3.806144 2.777540 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777177 0.145256 -0.763556 2 6 0 -1.935904 1.171599 -0.497621 3 6 0 -0.761847 1.000321 0.353197 4 6 0 -0.484309 -0.332903 0.880444 5 6 0 -1.421967 -1.401415 0.545017 6 6 0 -2.511591 -1.173399 -0.225690 7 1 0 0.886065 2.051169 1.296278 8 1 0 -3.661004 0.272803 -1.384842 9 1 0 -2.111951 2.168829 -0.901937 10 6 0 0.127663 2.025672 0.521841 11 6 0 0.688142 -0.617359 1.539135 12 1 0 -1.206965 -2.392272 0.944082 13 1 0 -3.215176 -1.969989 -0.468116 14 1 0 1.255677 0.132652 2.077714 15 8 0 1.761618 1.131397 -0.450164 16 8 0 1.809398 -1.383308 -1.157611 17 1 0 0.058566 2.947885 -0.041742 18 1 0 0.924339 -1.624367 1.858985 19 16 0 2.060267 -0.279878 -0.289677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6590982 0.8138509 0.6904981 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2641238766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.017292 -0.003725 -0.010884 Ang= 2.38 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) = -0.539164948304E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9998 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 0.000117120 -0.000331546 -0.000011606 2 6 -0.000283712 0.000120386 -0.000324410 3 6 0.001052938 -0.001200658 0.000259432 4 6 0.001162940 0.000346344 0.000287192 5 6 -0.000264053 0.000138680 -0.000221157 6 6 0.000162098 0.000227191 0.000174676 7 1 0.000051902 -0.000010251 -0.000287996 8 1 -0.000012926 -0.000000091 0.000002870 9 1 0.000003302 -0.000004754 0.000001236 10 6 -0.001544353 0.000151789 0.000555722 11 6 -0.000858133 -0.000097958 0.000065012 12 1 -0.000002126 -0.000005035 0.000013803 13 1 -0.000005927 -0.000004254 0.000000641 14 1 0.000219128 0.000075686 -0.000434248 15 8 0.000294005 0.001359290 0.000092020 16 8 0.000046190 -0.000148029 0.000193213 17 1 0.000238673 0.000379644 -0.000160104 18 1 0.000211959 -0.000141577 -0.000356357 19 16 -0.000589024 -0.000854858 0.000150061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544353 RMS 0.000460001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001844780 RMS 0.000437689 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.08147 0.00687 0.00837 0.00901 0.01111 Eigenvalues --- 0.01651 0.01673 0.01974 0.02275 0.02310 Eigenvalues --- 0.02634 0.02704 0.02886 0.03046 0.03274 Eigenvalues --- 0.03706 0.06382 0.07646 0.07894 0.08550 Eigenvalues --- 0.09476 0.10293 0.10804 0.10943 0.11159 Eigenvalues --- 0.11262 0.13787 0.14837 0.14993 0.16493 Eigenvalues --- 0.19251 0.20995 0.24397 0.26264 0.26367 Eigenvalues --- 0.26796 0.27159 0.27485 0.27951 0.28064 Eigenvalues --- 0.29657 0.40521 0.41400 0.43057 0.46016 Eigenvalues --- 0.48937 0.57360 0.63832 0.66532 0.70499 Eigenvalues --- 0.81061 Eigenvectors required to have negative eigenvalues: R15 D20 D27 D17 D29 1 -0.66161 -0.28446 0.28266 -0.23763 0.21337 R19 R14 R9 A29 R7 1 0.20081 -0.16469 0.16148 -0.13482 0.13268 RFO step: Lambda0=2.668383684D-07 Lambda=-4.63861276D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00616762 RMS(Int)= 0.00001769 Iteration 2 RMS(Cart)= 0.00002207 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55766 0.00016 0.00000 0.00042 0.00042 2.55808 R2 2.73762 -0.00029 0.00000 -0.00029 -0.00029 2.73733 R3 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R4 2.75903 -0.00023 0.00000 -0.00106 -0.00106 2.75797 R5 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R6 2.75958 -0.00015 0.00000 -0.00053 -0.00053 2.75905 R7 2.58486 0.00156 0.00000 0.00184 0.00184 2.58671 R8 2.76019 -0.00020 0.00000 -0.00031 -0.00031 2.75988 R9 2.59755 0.00075 0.00000 -0.00012 -0.00012 2.59744 R10 2.55865 0.00012 0.00000 0.00024 0.00024 2.55889 R11 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 2.04892 0.00018 0.00000 0.00081 0.00081 2.04973 R14 4.08051 0.00006 0.00000 0.00056 0.00056 4.08107 R15 3.97037 0.00017 0.00000 -0.00571 -0.00572 3.96466 R16 2.04656 0.00026 0.00000 0.00055 0.00055 2.04711 R17 2.04814 0.00016 0.00000 -0.00018 -0.00018 2.04795 R18 2.04593 0.00019 0.00000 0.00013 0.00013 2.04606 R19 2.74280 0.00105 0.00000 0.00161 0.00161 2.74441 R20 2.69497 0.00024 0.00000 -0.00039 -0.00039 2.69458 A1 2.09826 -0.00006 0.00000 -0.00005 -0.00005 2.09821 A2 2.12740 0.00003 0.00000 -0.00011 -0.00011 2.12729 A3 2.05750 0.00003 0.00000 0.00017 0.00017 2.05766 A4 2.12395 0.00009 0.00000 -0.00035 -0.00035 2.12360 A5 2.11802 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A6 2.04116 -0.00004 0.00000 0.00042 0.00042 2.04157 A7 2.06047 -0.00005 0.00000 0.00067 0.00067 2.06114 A8 2.10231 -0.00051 0.00000 0.00101 0.00101 2.10332 A9 2.11328 0.00058 0.00000 -0.00124 -0.00124 2.11204 A10 2.05213 0.00003 0.00000 -0.00005 -0.00006 2.05207 A11 2.12240 0.00018 0.00000 -0.00068 -0.00068 2.12173 A12 2.10160 -0.00018 0.00000 0.00092 0.00092 2.10251 A13 2.12250 0.00005 0.00000 -0.00029 -0.00029 2.12222 A14 2.04256 -0.00002 0.00000 0.00027 0.00027 2.04283 A15 2.11812 -0.00003 0.00000 0.00002 0.00002 2.11814 A16 2.10850 -0.00006 0.00000 0.00015 0.00015 2.10864 A17 2.05359 0.00004 0.00000 0.00005 0.00005 2.05364 A18 2.12108 0.00002 0.00000 -0.00019 -0.00019 2.12089 A19 2.16586 -0.00030 0.00000 -0.00235 -0.00237 2.16349 A20 1.70079 0.00184 0.00000 0.00482 0.00482 1.70562 A21 2.13255 -0.00006 0.00000 0.00088 0.00085 2.13340 A22 1.97828 0.00026 0.00000 0.00023 0.00021 1.97849 A23 1.74296 -0.00116 0.00000 0.00194 0.00194 1.74490 A24 2.14309 -0.00015 0.00000 -0.00020 -0.00020 2.14289 A25 2.11781 -0.00013 0.00000 -0.00030 -0.00030 2.11751 A26 1.96341 0.00004 0.00000 -0.00053 -0.00053 1.96287 A27 1.99125 0.00063 0.00000 -0.00513 -0.00513 1.98612 A28 2.12084 0.00101 0.00000 -0.00263 -0.00263 2.11821 A29 2.27685 -0.00013 0.00000 -0.00029 -0.00029 2.27656 D1 -0.02401 0.00010 0.00000 0.00052 0.00052 -0.02349 D2 3.12954 0.00000 0.00000 -0.00014 -0.00014 3.12940 D3 3.12527 0.00009 0.00000 0.00052 0.00052 3.12579 D4 -0.00436 -0.00001 0.00000 -0.00014 -0.00014 -0.00450 D5 -0.00285 0.00008 0.00000 0.00098 0.00098 -0.00188 D6 -3.13910 -0.00003 0.00000 0.00086 0.00086 -3.13824 D7 3.13135 0.00009 0.00000 0.00097 0.00097 3.13233 D8 -0.00490 -0.00002 0.00000 0.00086 0.00086 -0.00404 D9 0.03772 -0.00026 0.00000 -0.00269 -0.00269 0.03503 D10 3.05272 0.00006 0.00000 0.00114 0.00115 3.05386 D11 -3.11533 -0.00016 0.00000 -0.00206 -0.00206 -3.11739 D12 -0.10033 0.00015 0.00000 0.00178 0.00178 -0.09856 D13 -0.02493 0.00024 0.00000 0.00334 0.00334 -0.02159 D14 2.98971 0.00051 0.00000 0.00510 0.00510 2.99481 D15 -3.03909 0.00000 0.00000 -0.00069 -0.00069 -3.03978 D16 -0.02445 0.00027 0.00000 0.00106 0.00106 -0.02338 D17 2.89255 -0.00027 0.00000 -0.00301 -0.00300 2.88955 D18 -1.97989 0.00085 0.00000 0.00341 0.00340 -1.97649 D19 -0.11860 0.00069 0.00000 0.00943 0.00943 -0.10916 D20 -0.37952 0.00001 0.00000 0.00109 0.00110 -0.37842 D21 1.03123 0.00113 0.00000 0.00751 0.00750 1.03873 D22 2.89252 0.00097 0.00000 0.01353 0.01353 2.90606 D23 -0.00028 -0.00007 0.00000 -0.00202 -0.00202 -0.00230 D24 -3.14032 0.00001 0.00000 -0.00219 -0.00219 3.14067 D25 -3.01652 -0.00036 0.00000 -0.00363 -0.00363 -3.02015 D26 0.12663 -0.00029 0.00000 -0.00381 -0.00381 0.12282 D27 0.47517 0.00025 0.00000 -0.00185 -0.00185 0.47331 D28 -3.05565 -0.00049 0.00000 -0.00523 -0.00523 -3.06088 D29 -2.79692 0.00055 0.00000 -0.00012 -0.00012 -2.79704 D30 -0.04455 -0.00020 0.00000 -0.00349 -0.00349 -0.04805 D31 0.01489 -0.00010 0.00000 -0.00018 -0.00018 0.01472 D32 -3.13225 0.00001 0.00000 -0.00006 -0.00006 -3.13231 D33 -3.12832 -0.00018 0.00000 0.00001 0.00001 -3.12831 D34 0.00772 -0.00006 0.00000 0.00013 0.00013 0.00785 D35 -0.69509 0.00015 0.00000 -0.00287 -0.00287 -0.69796 D36 -2.86996 -0.00002 0.00000 -0.00579 -0.00579 -2.87574 D37 2.34495 0.00011 0.00000 -0.00049 -0.00049 2.34447 D38 1.78031 -0.00007 0.00000 0.00087 0.00087 1.78118 Item Value Threshold Converged? Maximum Force 0.001845 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.022059 0.001800 NO RMS Displacement 0.006161 0.001200 NO Predicted change in Energy=-2.307264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582279 -0.278733 -0.005961 2 6 0 -2.452787 0.712931 -0.308062 3 6 0 -3.608943 0.482048 -1.168298 4 6 0 -3.834881 -0.871078 -1.667977 5 6 0 -2.868592 -1.900173 -1.293535 6 6 0 -1.797897 -1.617983 -0.514056 7 1 0 -5.275568 1.452346 -2.163185 8 1 0 -0.711528 -0.107093 0.623044 9 1 0 -2.314530 1.724925 0.073573 10 6 0 -4.529681 1.473410 -1.375963 11 6 0 -4.986430 -1.207433 -2.338845 12 1 0 -3.046012 -2.906992 -1.670400 13 1 0 -1.072759 -2.385250 -0.242356 14 1 0 -5.568454 -0.487851 -2.902691 15 8 0 -6.148287 0.564204 -0.398678 16 8 0 -6.133394 -1.931564 0.375648 17 1 0 -4.494117 2.415891 -0.843074 18 1 0 -5.183188 -2.227828 -2.642788 19 16 0 -6.404392 -0.859733 -0.524885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353679 0.000000 3 C 2.457068 1.459455 0.000000 4 C 2.861361 2.503725 1.460027 0.000000 5 C 2.437522 2.823537 2.497755 1.460465 0.000000 6 C 1.448530 2.429912 2.849219 2.457377 1.354107 7 H 4.614177 3.457789 2.170004 2.778328 4.217725 8 H 1.087803 2.138079 3.457023 3.948137 3.397254 9 H 2.134752 1.090364 2.182313 3.476161 3.913733 10 C 3.692437 2.456060 1.368825 2.462650 3.761259 11 C 4.230020 3.772429 2.474267 1.374505 2.461260 12 H 3.438112 3.913019 3.471972 2.183406 1.089583 13 H 2.180116 3.392273 3.938400 3.457518 2.136654 14 H 4.931974 4.228636 2.790790 2.162558 3.445764 15 O 4.659743 3.699602 2.654681 3.003831 4.198848 16 O 4.856967 4.583414 3.818658 3.253336 3.666892 17 H 4.054696 2.711704 2.151523 3.452423 4.633967 18 H 4.870151 4.642639 3.463495 2.146848 2.699111 19 S 4.884631 4.258576 3.166843 2.812326 3.765000 6 7 8 9 10 6 C 0.000000 7 H 4.923488 0.000000 8 H 2.180821 5.570043 0.000000 9 H 3.433257 3.720904 2.495561 0.000000 10 C 4.214527 1.084670 4.590459 2.659193 0.000000 11 C 3.696640 2.681208 5.315855 4.643009 2.884905 12 H 2.134588 4.921136 4.306870 5.003115 4.634208 13 H 1.090112 6.006690 2.463616 4.305270 5.303266 14 H 4.604332 2.096906 6.013777 4.933817 2.693788 15 O 4.868382 2.159612 5.572513 4.033359 2.098005 16 O 4.436941 4.316525 5.725953 5.295742 4.151371 17 H 4.863126 1.811568 4.777335 2.463387 1.083285 18 H 4.045195 3.712443 5.929496 5.588566 3.966243 19 S 4.668496 3.050243 5.856015 4.874996 3.111661 11 12 13 14 15 11 C 0.000000 12 H 2.664684 0.000000 13 H 4.593402 2.491034 0.000000 14 H 1.083730 3.705873 5.557767 0.000000 15 O 2.872778 4.826032 5.872367 2.777248 0.000000 16 O 3.034529 3.830105 5.118377 3.626427 2.613170 17 H 3.950719 5.578042 5.926003 3.718594 2.522403 18 H 1.082729 2.444243 4.762613 1.800972 3.709837 19 S 2.328511 4.096607 5.552777 2.547754 1.452279 16 17 18 19 16 O 0.000000 17 H 4.803424 0.000000 18 H 3.178305 5.027715 0.000000 19 S 1.425910 3.805275 2.801524 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776750 0.154344 -0.768602 2 6 0 -1.931151 1.176400 -0.498763 3 6 0 -0.760056 0.997433 0.353596 4 6 0 -0.491208 -0.337079 0.881304 5 6 0 -1.432258 -1.400854 0.541059 6 6 0 -2.518517 -1.166392 -0.232681 7 1 0 0.889156 2.036091 1.307644 8 1 0 -3.658492 0.287319 -1.391629 9 1 0 -2.101596 2.175141 -0.901699 10 6 0 0.134770 2.018406 0.528479 11 6 0 0.676244 -0.625929 1.546799 12 1 0 -1.222861 -2.393449 0.938675 13 1 0 -3.224756 -1.959474 -0.478835 14 1 0 1.243823 0.122253 2.087677 15 8 0 1.767807 1.132115 -0.445844 16 8 0 1.814491 -1.380249 -1.163138 17 1 0 0.067328 2.947044 -0.025226 18 1 0 0.904585 -1.633233 1.871609 19 16 0 2.064874 -0.280913 -0.290218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572952 0.8107240 0.6893791 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0763866161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001782 0.000995 0.001123 Ang= -0.27 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) = -0.540719477891E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9998 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 -0.000003483 0.000003214 -0.000000439 2 6 -0.000000961 -0.000009796 -0.000004202 3 6 0.000038612 0.000084042 -0.000028325 4 6 -0.000153912 -0.000023559 0.000023572 5 6 0.000007980 -0.000015599 0.000016555 6 6 -0.000005132 -0.000002744 -0.000006208 7 1 0.000031628 0.000010564 0.000000156 8 1 -0.000000188 0.000000751 -0.000000296 9 1 0.000001043 -0.000000664 0.000000402 10 6 -0.000155774 -0.000037864 0.000053049 11 6 0.000016522 0.000073688 0.000101896 12 1 0.000000525 0.000001808 -0.000001815 13 1 -0.000000045 0.000000153 -0.000000609 14 1 -0.000038944 -0.000043574 0.000085366 15 8 0.000088368 -0.000069931 -0.000111503 16 8 -0.000002176 0.000029440 -0.000049400 17 1 0.000048638 -0.000017663 0.000020626 18 1 -0.000068405 0.000049558 0.000105242 19 16 0.000195704 -0.000031822 -0.000204067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204067 RMS 0.000062420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000862692 RMS 0.000190753 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.08391 0.00185 0.00810 0.00870 0.01111 Eigenvalues --- 0.01375 0.01681 0.01905 0.02222 0.02279 Eigenvalues --- 0.02438 0.02717 0.02863 0.03038 0.03217 Eigenvalues --- 0.03650 0.06298 0.07853 0.07951 0.08550 Eigenvalues --- 0.09564 0.10292 0.10805 0.10943 0.11158 Eigenvalues --- 0.11262 0.13787 0.14838 0.15017 0.16495 Eigenvalues --- 0.19315 0.22452 0.24706 0.26264 0.26368 Eigenvalues --- 0.26805 0.27158 0.27490 0.28005 0.28066 Eigenvalues --- 0.29664 0.40559 0.41520 0.43186 0.46016 Eigenvalues --- 0.49302 0.58363 0.63832 0.66531 0.70550 Eigenvalues --- 0.82993 Eigenvectors required to have negative eigenvalues: R15 D20 D27 D17 R19 1 -0.67139 -0.25107 0.24901 -0.24290 0.20216 D29 A27 R14 R9 A23 1 0.19033 -0.16991 -0.15567 0.15518 0.14641 RFO step: Lambda0=4.812611259D-06 Lambda=-7.08945847D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00285082 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55808 0.00001 0.00000 -0.00018 -0.00018 2.55790 R2 2.73733 0.00004 0.00000 0.00020 0.00020 2.73753 R3 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R4 2.75797 -0.00003 0.00000 0.00035 0.00035 2.75832 R5 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R6 2.75905 -0.00015 0.00000 0.00057 0.00057 2.75962 R7 2.58671 -0.00018 0.00000 -0.00074 -0.00074 2.58596 R8 2.75988 0.00000 0.00000 0.00022 0.00022 2.76010 R9 2.59744 -0.00009 0.00000 -0.00040 -0.00040 2.59704 R10 2.55889 0.00001 0.00000 -0.00015 -0.00015 2.55874 R11 2.05901 0.00000 0.00000 0.00003 0.00003 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.04973 -0.00002 0.00000 -0.00022 -0.00022 2.04951 R14 4.08107 -0.00006 0.00000 0.00041 0.00041 4.08148 R15 3.96466 -0.00029 0.00000 0.00838 0.00838 3.97303 R16 2.04711 0.00000 0.00000 -0.00006 -0.00006 2.04706 R17 2.04795 -0.00005 0.00000 0.00000 0.00000 2.04796 R18 2.04606 -0.00006 0.00000 -0.00005 -0.00005 2.04602 R19 2.74441 -0.00001 0.00000 -0.00084 -0.00084 2.74357 R20 2.69458 -0.00005 0.00000 -0.00005 -0.00005 2.69453 A1 2.09821 0.00000 0.00000 0.00006 0.00006 2.09827 A2 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A3 2.05766 0.00000 0.00000 -0.00009 -0.00009 2.05757 A4 2.12360 -0.00005 0.00000 0.00013 0.00013 2.12373 A5 2.11796 0.00003 0.00000 0.00002 0.00002 2.11798 A6 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A7 2.06114 0.00006 0.00000 -0.00022 -0.00022 2.06092 A8 2.10332 0.00033 0.00000 -0.00001 -0.00001 2.10331 A9 2.11204 -0.00040 0.00000 0.00024 0.00024 2.11228 A10 2.05207 0.00004 0.00000 -0.00005 -0.00005 2.05202 A11 2.12173 -0.00020 0.00000 0.00033 0.00033 2.12206 A12 2.10251 0.00015 0.00000 -0.00025 -0.00025 2.10227 A13 2.12222 -0.00005 0.00000 0.00010 0.00010 2.12232 A14 2.04283 0.00002 0.00000 -0.00010 -0.00010 2.04273 A15 2.11814 0.00003 0.00000 0.00000 0.00000 2.11814 A16 2.10864 0.00000 0.00000 -0.00001 -0.00001 2.10864 A17 2.05364 0.00000 0.00000 -0.00005 -0.00005 2.05359 A18 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A19 2.16349 0.00010 0.00000 0.00061 0.00061 2.16410 A20 1.70562 -0.00086 0.00000 -0.00158 -0.00158 1.70404 A21 2.13340 0.00000 0.00000 -0.00027 -0.00027 2.13313 A22 1.97849 -0.00008 0.00000 -0.00009 -0.00009 1.97840 A23 1.74490 0.00069 0.00000 0.00342 0.00342 1.74832 A24 2.14289 0.00005 0.00000 0.00031 0.00031 2.14320 A25 2.11751 0.00004 0.00000 0.00037 0.00037 2.11788 A26 1.96287 -0.00003 0.00000 0.00002 0.00002 1.96290 A27 1.98612 -0.00038 0.00000 0.00010 0.00010 1.98622 A28 2.11821 -0.00054 0.00000 -0.00015 -0.00016 2.11805 A29 2.27656 0.00004 0.00000 0.00057 0.00057 2.27713 D1 -0.02349 -0.00005 0.00000 -0.00006 -0.00006 -0.02355 D2 3.12940 -0.00001 0.00000 -0.00016 -0.00016 3.12924 D3 3.12579 -0.00004 0.00000 -0.00003 -0.00003 3.12576 D4 -0.00450 0.00000 0.00000 -0.00013 -0.00013 -0.00463 D5 -0.00188 -0.00003 0.00000 0.00049 0.00049 -0.00138 D6 -3.13824 0.00002 0.00000 0.00061 0.00061 -3.13763 D7 3.13233 -0.00004 0.00000 0.00047 0.00047 3.13279 D8 -0.00404 0.00001 0.00000 0.00058 0.00058 -0.00345 D9 0.03503 0.00011 0.00000 -0.00100 -0.00100 0.03403 D10 3.05386 -0.00004 0.00000 -0.00084 -0.00084 3.05303 D11 -3.11739 0.00008 0.00000 -0.00090 -0.00090 -3.11830 D12 -0.09856 -0.00008 0.00000 -0.00074 -0.00074 -0.09930 D13 -0.02159 -0.00010 0.00000 0.00159 0.00159 -0.02000 D14 2.99481 -0.00023 0.00000 0.00190 0.00190 2.99671 D15 -3.03978 0.00000 0.00000 0.00144 0.00144 -3.03834 D16 -0.02338 -0.00013 0.00000 0.00175 0.00175 -0.02163 D17 2.88955 -0.00002 0.00000 0.00257 0.00258 2.89212 D18 -1.97649 -0.00046 0.00000 -0.00266 -0.00266 -1.97915 D19 -0.10916 -0.00022 0.00000 0.00034 0.00034 -0.10882 D20 -0.37842 -0.00014 0.00000 0.00271 0.00271 -0.37571 D21 1.03873 -0.00059 0.00000 -0.00253 -0.00253 1.03621 D22 2.90606 -0.00034 0.00000 0.00048 0.00048 2.90653 D23 -0.00230 0.00002 0.00000 -0.00121 -0.00121 -0.00351 D24 3.14067 -0.00001 0.00000 -0.00130 -0.00130 3.13937 D25 -3.02015 0.00018 0.00000 -0.00156 -0.00156 -3.02171 D26 0.12282 0.00014 0.00000 -0.00164 -0.00164 0.12118 D27 0.47331 0.00000 0.00000 -0.00203 -0.00203 0.47128 D28 -3.06088 0.00018 0.00000 0.00019 0.00019 -3.06069 D29 -2.79704 -0.00015 0.00000 -0.00170 -0.00170 -2.79874 D30 -0.04805 0.00003 0.00000 0.00052 0.00052 -0.04753 D31 0.01472 0.00005 0.00000 0.00017 0.00017 0.01489 D32 -3.13231 -0.00001 0.00000 0.00005 0.00005 -3.13226 D33 -3.12831 0.00008 0.00000 0.00026 0.00026 -3.12805 D34 0.00785 0.00003 0.00000 0.00013 0.00013 0.00798 D35 -0.69796 -0.00007 0.00000 -0.00071 -0.00071 -0.69867 D36 -2.87574 0.00000 0.00000 -0.00092 -0.00092 -2.87666 D37 2.34447 -0.00005 0.00000 0.00095 0.00095 2.34541 D38 1.78118 0.00002 0.00000 0.00150 0.00150 1.78268 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.010615 0.001800 NO RMS Displacement 0.002853 0.001200 NO Predicted change in Energy=-1.138355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581368 -0.277989 -0.006811 2 6 0 -2.451108 0.714060 -0.309426 3 6 0 -3.608431 0.483341 -1.168450 4 6 0 -3.835350 -0.870270 -1.667250 5 6 0 -2.870005 -1.899926 -1.291470 6 6 0 -1.798715 -1.617828 -0.512914 7 1 0 -5.276862 1.453317 -2.160381 8 1 0 -0.709871 -0.106404 0.621200 9 1 0 -2.311598 1.726404 0.070840 10 6 0 -4.528527 1.474853 -1.375661 11 6 0 -4.986394 -1.206462 -2.338637 12 1 0 -3.048846 -2.907155 -1.666616 13 1 0 -1.074343 -2.385497 -0.240299 14 1 0 -5.568679 -0.486905 -2.902250 15 8 0 -6.149704 0.560219 -0.398174 16 8 0 -6.134091 -1.937181 0.370577 17 1 0 -4.491428 2.417614 -0.843432 18 1 0 -5.184012 -2.226918 -2.641732 19 16 0 -6.404383 -0.863231 -0.527601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353581 0.000000 3 C 2.457237 1.459640 0.000000 4 C 2.861518 2.503979 1.460328 0.000000 5 C 2.437542 2.823615 2.498073 1.460580 0.000000 6 C 1.448637 2.429963 2.849511 2.457482 1.354027 7 H 4.614321 3.457951 2.169895 2.778523 4.218081 8 H 1.087818 2.138020 3.457210 3.948305 3.397235 9 H 2.134680 1.090370 2.182389 3.476420 3.913819 10 C 3.692147 2.455878 1.368433 2.462747 3.761239 11 C 4.230091 3.772767 2.474581 1.374295 2.461007 12 H 3.438162 3.913113 3.472286 2.183458 1.089601 13 H 2.180179 3.392272 3.938692 3.457638 2.136619 14 H 4.932125 4.228983 2.791059 2.162550 3.445879 15 O 4.661056 3.702858 2.656558 3.002180 4.196035 16 O 4.860311 4.588665 3.821844 3.251961 3.663065 17 H 4.053968 2.711119 2.150984 3.452433 4.633670 18 H 4.870336 4.643034 3.463888 2.146858 2.699030 19 S 4.886226 4.261905 3.168800 2.810477 3.761657 6 7 8 9 10 6 C 0.000000 7 H 4.923778 0.000000 8 H 2.180871 5.570219 0.000000 9 H 3.433323 3.720983 2.495519 0.000000 10 C 4.214366 1.084553 4.590203 2.659025 0.000000 11 C 3.696455 2.681524 5.315958 4.643470 2.885553 12 H 2.134531 4.921542 4.306868 5.003215 4.634232 13 H 1.090114 6.007027 2.463592 4.305268 5.303087 14 H 4.604404 2.097614 6.013941 4.934225 2.694603 15 O 4.867048 2.159826 5.574521 4.038690 2.102439 16 O 4.435992 4.316951 5.730333 5.303127 4.155618 17 H 4.862585 1.811389 4.776609 2.462788 1.083255 18 H 4.045132 3.712741 5.929692 5.589058 3.966826 19 S 4.667099 3.050192 5.858327 4.880085 3.115234 11 12 13 14 15 11 C 0.000000 12 H 2.664219 0.000000 13 H 4.593178 2.491018 0.000000 14 H 1.083733 3.705935 5.557848 0.000000 15 O 2.870513 4.821508 5.870387 2.775689 0.000000 16 O 3.031666 3.822269 5.116171 3.624139 2.613088 17 H 3.951525 5.577799 5.925378 3.719601 2.529436 18 H 1.082705 2.443871 4.762500 1.800967 3.705974 19 S 2.325586 4.090796 5.550600 2.545384 1.451834 16 17 18 19 16 O 0.000000 17 H 4.810031 0.000000 18 H 3.171845 5.028442 0.000000 19 S 1.425886 3.810917 2.796158 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778693 0.149031 -0.766586 2 6 0 -1.935907 1.173632 -0.498098 3 6 0 -0.762636 0.998427 0.352365 4 6 0 -0.489485 -0.335334 0.880596 5 6 0 -1.427511 -1.402141 0.541002 6 6 0 -2.515443 -1.171077 -0.231271 7 1 0 0.886794 2.041501 1.300955 8 1 0 -3.661923 0.279271 -1.388107 9 1 0 -2.110089 2.171858 -0.900731 10 6 0 0.129431 2.021686 0.524898 11 6 0 0.678591 -0.620666 1.546080 12 1 0 -1.214230 -2.394205 0.937928 13 1 0 -3.219360 -1.966400 -0.476853 14 1 0 1.245195 0.129385 2.085395 15 8 0 1.766405 1.132447 -0.449690 16 8 0 1.817447 -1.382187 -1.158377 17 1 0 0.058006 2.949756 -0.029202 18 1 0 0.910234 -1.627132 1.871073 19 16 0 2.065280 -0.279216 -0.289365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576459 0.8108816 0.6889346 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0715463111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000945 -0.000141 -0.000826 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) = -0.540820137212E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9998 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 0.000005848 -0.000013452 -0.000002993 2 6 -0.000013971 0.000005099 -0.000010709 3 6 0.000054968 -0.000045747 -0.000028197 4 6 0.000032662 0.000006210 0.000044268 5 6 -0.000011374 0.000002840 -0.000006546 6 6 0.000003487 0.000007921 0.000012723 7 1 0.000003916 0.000001682 -0.000007875 8 1 -0.000001647 -0.000001037 0.000002034 9 1 -0.000000285 0.000000065 -0.000000696 10 6 -0.000054045 0.000035983 -0.000003474 11 6 -0.000036329 0.000008853 -0.000003874 12 1 0.000004579 0.000001898 -0.000008140 13 1 0.000001385 0.000000893 -0.000001944 14 1 0.000010150 0.000000715 -0.000011082 15 8 0.000008197 0.000049546 -0.000020867 16 8 0.000001391 -0.000002703 0.000003285 17 1 0.000006293 -0.000002040 0.000026684 18 1 0.000000094 -0.000004341 0.000007827 19 16 -0.000015317 -0.000052385 0.000009578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054968 RMS 0.000020039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055308 RMS 0.000011411 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.08059 0.00473 0.00796 0.00871 0.01107 Eigenvalues --- 0.01428 0.01683 0.01912 0.02242 0.02279 Eigenvalues --- 0.02473 0.02707 0.02808 0.03039 0.03203 Eigenvalues --- 0.03642 0.06273 0.07855 0.07926 0.08548 Eigenvalues --- 0.09562 0.10292 0.10804 0.10943 0.11158 Eigenvalues --- 0.11262 0.13786 0.14838 0.15014 0.16495 Eigenvalues --- 0.19315 0.22349 0.24656 0.26264 0.26367 Eigenvalues --- 0.26803 0.27156 0.27490 0.28001 0.28065 Eigenvalues --- 0.29640 0.40555 0.41526 0.43171 0.46007 Eigenvalues --- 0.49337 0.58444 0.63832 0.66529 0.70551 Eigenvalues --- 0.83142 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 R19 1 0.66060 -0.26244 0.24075 0.23739 -0.20047 D29 A27 R9 R14 D30 1 -0.20013 0.17639 -0.15526 0.15303 0.15019 RFO step: Lambda0=7.760858949D-09 Lambda=-2.19465348D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083848 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00001 0.00000 0.00002 0.00002 2.55791 R2 2.73753 -0.00001 0.00000 -0.00003 -0.00003 2.73749 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75832 -0.00001 0.00000 0.00001 0.00001 2.75833 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R6 2.75962 -0.00003 0.00000 -0.00008 -0.00008 2.75954 R7 2.58596 0.00005 0.00000 0.00012 0.00012 2.58608 R8 2.76010 -0.00001 0.00000 -0.00002 -0.00002 2.76008 R9 2.59704 0.00002 0.00000 0.00007 0.00007 2.59711 R10 2.55874 0.00001 0.00000 0.00001 0.00001 2.55876 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04951 0.00000 0.00000 -0.00003 -0.00003 2.04948 R14 4.08148 0.00000 0.00000 0.00005 0.00005 4.08153 R15 3.97303 0.00000 0.00000 -0.00025 -0.00025 3.97278 R16 2.04706 0.00001 0.00000 0.00005 0.00005 2.04711 R17 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04795 R18 2.04602 0.00000 0.00000 0.00001 0.00001 2.04603 R19 2.74357 0.00006 0.00000 0.00006 0.00006 2.74363 R20 2.69453 0.00000 0.00000 0.00000 0.00000 2.69454 A1 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09826 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00001 0.00001 2.05758 A4 2.12373 0.00000 0.00000 0.00004 0.00004 2.12377 A5 2.11798 0.00000 0.00000 -0.00003 -0.00003 2.11794 A6 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04142 A7 2.06092 0.00000 0.00000 -0.00006 -0.00006 2.06087 A8 2.10331 0.00000 0.00000 -0.00021 -0.00021 2.10310 A9 2.11228 0.00000 0.00000 0.00020 0.00020 2.11249 A10 2.05202 0.00001 0.00000 0.00004 0.00004 2.05206 A11 2.12206 -0.00002 0.00000 0.00002 0.00002 2.12208 A12 2.10227 0.00001 0.00000 -0.00005 -0.00005 2.10222 A13 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A14 2.04273 0.00000 0.00000 -0.00001 -0.00001 2.04271 A15 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A16 2.10864 0.00000 0.00000 -0.00003 -0.00003 2.10861 A17 2.05359 0.00000 0.00000 0.00002 0.00002 2.05361 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.16410 0.00000 0.00000 0.00008 0.00008 2.16419 A20 1.70404 0.00002 0.00000 0.00035 0.00035 1.70439 A21 2.13313 -0.00001 0.00000 -0.00026 -0.00026 2.13287 A22 1.97840 0.00001 0.00000 0.00026 0.00026 1.97865 A23 1.74832 -0.00001 0.00000 -0.00109 -0.00109 1.74723 A24 2.14320 0.00000 0.00000 -0.00009 -0.00009 2.14312 A25 2.11788 0.00000 0.00000 -0.00008 -0.00008 2.11780 A26 1.96290 0.00001 0.00000 0.00013 0.00013 1.96303 A27 1.98622 0.00002 0.00000 0.00125 0.00125 1.98747 A28 2.11805 0.00002 0.00000 0.00047 0.00047 2.11852 A29 2.27713 0.00000 0.00000 -0.00007 -0.00007 2.27706 D1 -0.02355 0.00000 0.00000 0.00022 0.00022 -0.02333 D2 3.12924 0.00000 0.00000 0.00027 0.00027 3.12951 D3 3.12576 0.00000 0.00000 0.00016 0.00016 3.12592 D4 -0.00463 0.00000 0.00000 0.00020 0.00020 -0.00443 D5 -0.00138 0.00000 0.00000 -0.00034 -0.00034 -0.00172 D6 -3.13763 0.00000 0.00000 -0.00055 -0.00055 -3.13817 D7 3.13279 0.00000 0.00000 -0.00027 -0.00027 3.13252 D8 -0.00345 0.00000 0.00000 -0.00048 -0.00048 -0.00394 D9 0.03403 0.00000 0.00000 0.00044 0.00044 0.03447 D10 3.05303 -0.00001 0.00000 -0.00013 -0.00013 3.05290 D11 -3.11830 0.00000 0.00000 0.00040 0.00040 -3.11790 D12 -0.09930 0.00000 0.00000 -0.00017 -0.00017 -0.09947 D13 -0.02000 0.00000 0.00000 -0.00096 -0.00096 -0.02097 D14 2.99671 0.00000 0.00000 -0.00090 -0.00090 2.99581 D15 -3.03834 0.00000 0.00000 -0.00036 -0.00036 -3.03871 D16 -0.02163 0.00001 0.00000 -0.00030 -0.00030 -0.02193 D17 2.89212 -0.00001 0.00000 -0.00036 -0.00036 2.89176 D18 -1.97915 0.00000 0.00000 0.00004 0.00004 -1.97911 D19 -0.10882 0.00000 0.00000 -0.00113 -0.00113 -0.10996 D20 -0.37571 -0.00001 0.00000 -0.00097 -0.00097 -0.37667 D21 1.03621 -0.00001 0.00000 -0.00056 -0.00056 1.03565 D22 2.90653 -0.00001 0.00000 -0.00174 -0.00174 2.90480 D23 -0.00351 0.00000 0.00000 0.00089 0.00089 -0.00263 D24 3.13937 0.00001 0.00000 0.00112 0.00112 3.14050 D25 -3.02171 0.00000 0.00000 0.00081 0.00081 -3.02089 D26 0.12118 0.00001 0.00000 0.00105 0.00105 0.12223 D27 0.47128 0.00001 0.00000 0.00053 0.00053 0.47181 D28 -3.06069 0.00000 0.00000 0.00046 0.00046 -3.06023 D29 -2.79874 0.00001 0.00000 0.00060 0.00060 -2.79814 D30 -0.04753 0.00001 0.00000 0.00054 0.00054 -0.04699 D31 0.01489 0.00000 0.00000 -0.00024 -0.00024 0.01465 D32 -3.13226 0.00000 0.00000 -0.00002 -0.00002 -3.13228 D33 -3.12805 0.00000 0.00000 -0.00049 -0.00049 -3.12854 D34 0.00798 0.00000 0.00000 -0.00027 -0.00027 0.00771 D35 -0.69867 0.00000 0.00000 0.00184 0.00184 -0.69683 D36 -2.87666 0.00002 0.00000 0.00232 0.00232 -2.87434 D37 2.34541 0.00000 0.00000 -0.00110 -0.00110 2.34431 D38 1.78268 0.00000 0.00000 -0.00159 -0.00159 1.78109 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003055 0.001800 NO RMS Displacement 0.000839 0.001200 YES Predicted change in Energy=-1.058520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581685 -0.278193 -0.006496 2 6 0 -2.451378 0.713850 -0.309299 3 6 0 -3.608354 0.483249 -1.168827 4 6 0 -3.835265 -0.870379 -1.667465 5 6 0 -2.869638 -1.899901 -1.292078 6 6 0 -1.798593 -1.617879 -0.513144 7 1 0 -5.276281 1.453988 -2.161055 8 1 0 -0.710533 -0.106687 0.622014 9 1 0 -2.312044 1.726142 0.071177 10 6 0 -4.528375 1.474937 -1.375932 11 6 0 -4.986522 -1.206791 -2.338446 12 1 0 -3.047936 -2.906927 -1.668025 13 1 0 -1.074016 -2.385449 -0.240805 14 1 0 -5.568792 -0.487389 -2.902266 15 8 0 -6.150196 0.560675 -0.399454 16 8 0 -6.133574 -1.935809 0.372193 17 1 0 -4.491759 2.417021 -0.842412 18 1 0 -5.184216 -2.227397 -2.641008 19 16 0 -6.404563 -0.863017 -0.527161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353590 0.000000 3 C 2.457274 1.459643 0.000000 4 C 2.861490 2.503904 1.460287 0.000000 5 C 2.437515 2.823560 2.498059 1.460571 0.000000 6 C 1.448620 2.429947 2.849543 2.457487 1.354035 7 H 4.614392 3.457872 2.169984 2.779000 4.218486 8 H 1.087816 2.138028 3.457239 3.948276 3.397219 9 H 2.134670 1.090372 2.182387 3.476348 3.913766 10 C 3.692127 2.455784 1.368494 2.462905 3.761379 11 C 4.230036 3.772699 2.474590 1.374330 2.460993 12 H 3.438140 3.913060 3.472256 2.183441 1.089599 13 H 2.180173 3.392266 3.938721 3.457642 2.136630 14 H 4.932166 4.229033 2.791105 2.162529 3.445769 15 O 4.661481 3.703085 2.656857 3.002444 4.196817 16 O 4.859094 4.587340 3.821429 3.252318 3.663927 17 H 4.053574 2.710748 2.150912 3.452346 4.633496 18 H 4.870141 4.642866 3.463851 2.146847 2.698914 19 S 4.886028 4.261648 3.169062 2.810986 3.762436 6 7 8 9 10 6 C 0.000000 7 H 4.924052 0.000000 8 H 2.180862 5.570209 0.000000 9 H 3.433299 3.720703 2.495500 0.000000 10 C 4.214454 1.084537 4.590124 2.658825 0.000000 11 C 3.696432 2.682382 5.315885 4.643406 2.885828 12 H 2.134537 4.922009 4.306863 5.003168 4.634409 13 H 1.090112 6.007301 2.463602 4.305256 5.303178 14 H 4.604379 2.098548 6.013997 4.934318 2.694975 15 O 4.867799 2.159855 5.574827 4.038715 2.102305 16 O 4.435872 4.317757 5.728653 5.301376 4.155213 17 H 4.862301 1.811553 4.776119 2.462339 1.083284 18 H 4.044967 3.713681 5.929465 5.588899 3.967093 19 S 4.667437 3.051416 5.857868 4.879597 3.115530 11 12 13 14 15 11 C 0.000000 12 H 2.664215 0.000000 13 H 4.593151 2.491035 0.000000 14 H 1.083729 3.705702 5.557789 0.000000 15 O 2.870150 4.822608 5.871322 2.774984 0.000000 16 O 3.032286 3.824489 5.116353 3.624773 2.613073 17 H 3.951572 5.577694 5.925083 3.720026 2.528368 18 H 1.082711 2.443798 4.762320 1.801050 3.705540 19 S 2.325892 4.092198 5.551084 2.545728 1.451864 16 17 18 19 16 O 0.000000 17 H 4.808113 0.000000 18 H 3.172646 5.028425 0.000000 19 S 1.425888 3.810098 2.796271 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778245 0.149592 -0.767218 2 6 0 -1.935177 1.173923 -0.498545 3 6 0 -0.762418 0.998515 0.352589 4 6 0 -0.489812 -0.335307 0.880833 5 6 0 -1.428451 -1.401685 0.541628 6 6 0 -2.515962 -1.170399 -0.231184 7 1 0 0.886735 2.041865 1.301559 8 1 0 -3.661010 0.279996 -1.389364 9 1 0 -2.108783 2.172116 -0.901515 10 6 0 0.129904 2.021650 0.525016 11 6 0 0.678297 -0.621203 1.546091 12 1 0 -1.216108 -2.393575 0.939486 13 1 0 -3.220333 -1.965401 -0.476496 14 1 0 1.245088 0.128556 2.085608 15 8 0 1.767332 1.132150 -0.448281 16 8 0 1.816511 -1.381762 -1.159603 17 1 0 0.059363 2.948993 -0.030470 18 1 0 0.909619 -1.627875 1.870688 19 16 0 2.065367 -0.279894 -0.289480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574851 0.8107883 0.6889682 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0671947686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000028 0.000147 Ang= -0.02 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) = -0.540823281329E-02 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9998 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 0.000001852 -0.000007750 0.000000402 2 6 -0.000006607 0.000003209 -0.000009373 3 6 0.000021770 -0.000018286 0.000010938 4 6 0.000003531 0.000006417 -0.000004823 5 6 -0.000003806 0.000000512 -0.000002374 6 6 0.000003863 0.000005241 0.000000410 7 1 0.000007084 -0.000003352 -0.000008989 8 1 -0.000000019 0.000000374 -0.000000661 9 1 0.000000023 -0.000000481 0.000000815 10 6 -0.000071059 -0.000025013 0.000047828 11 6 -0.000016393 0.000010001 0.000022787 12 1 -0.000001858 -0.000000559 0.000003810 13 1 -0.000000706 -0.000000328 0.000000683 14 1 -0.000001294 -0.000005606 0.000006441 15 8 0.000018795 0.000041302 -0.000003237 16 8 0.000000802 0.000003786 -0.000006508 17 1 0.000019596 0.000015679 -0.000021659 18 1 -0.000000253 0.000006870 -0.000000378 19 16 0.000024678 -0.000032017 -0.000036112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071059 RMS 0.000017051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000086265 RMS 0.000022278 Search for a saddle point. Step number 5 out of a maximum of 97 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 --- -0.06578 0.00473 0.00744 0.00869 0.01095 Eigenvalues --- 0.01619 0.01697 0.01956 0.02278 0.02285 Eigenvalues --- 0.02525 0.02714 0.02774 0.03042 0.03187 Eigenvalues --- 0.03616 0.06237 0.07885 0.07909 0.08549 Eigenvalues --- 0.09562 0.10291 0.10804 0.10943 0.11158 Eigenvalues --- 0.11262 0.13790 0.14838 0.15012 0.16495 Eigenvalues --- 0.19314 0.22376 0.24654 0.26264 0.26368 Eigenvalues --- 0.26803 0.27155 0.27490 0.28006 0.28066 Eigenvalues --- 0.29642 0.40562 0.41543 0.43193 0.46011 Eigenvalues --- 0.49369 0.58569 0.63832 0.66541 0.70558 Eigenvalues --- 0.83426 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 D29 1 -0.64828 0.29566 -0.27760 -0.25330 0.23934 R19 R14 R9 A29 D30 1 0.19284 -0.15551 0.15381 -0.14820 -0.13736 RFO step: Lambda0=1.581009773D-07 Lambda=-1.94444831D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055134 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R2 2.73749 0.00000 0.00000 0.00003 0.00003 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75954 -0.00003 0.00000 0.00009 0.00009 2.75963 R7 2.58608 0.00000 0.00000 -0.00009 -0.00009 2.58599 R8 2.76008 0.00000 0.00000 0.00003 0.00003 2.76011 R9 2.59711 0.00000 0.00000 -0.00009 -0.00009 2.59702 R10 2.55876 0.00000 0.00000 -0.00002 -0.00002 2.55873 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 4.08153 -0.00001 0.00000 0.00003 0.00003 4.08156 R15 3.97278 -0.00005 0.00000 0.00121 0.00121 3.97399 R16 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R17 2.04795 -0.00001 0.00000 -0.00001 -0.00001 2.04794 R18 2.04603 -0.00001 0.00000 -0.00001 -0.00001 2.04602 R19 2.74363 0.00003 0.00000 -0.00007 -0.00007 2.74355 R20 2.69454 -0.00001 0.00000 -0.00003 -0.00003 2.69451 A1 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05758 0.00000 0.00000 -0.00002 -0.00002 2.05757 A4 2.12377 -0.00001 0.00000 -0.00001 -0.00001 2.12377 A5 2.11794 0.00000 0.00000 0.00001 0.00001 2.11796 A6 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06087 0.00001 0.00000 0.00000 0.00000 2.06087 A8 2.10310 0.00004 0.00000 0.00008 0.00008 2.10317 A9 2.11249 -0.00005 0.00000 -0.00005 -0.00005 2.11244 A10 2.05206 0.00001 0.00000 -0.00001 -0.00001 2.05205 A11 2.12208 -0.00003 0.00000 0.00000 0.00000 2.12208 A12 2.10222 0.00002 0.00000 0.00002 0.00002 2.10224 A13 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A17 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16419 0.00000 0.00000 -0.00002 -0.00002 2.16416 A20 1.70439 -0.00009 0.00000 -0.00014 -0.00014 1.70426 A21 2.13287 0.00001 0.00000 0.00006 0.00006 2.13293 A22 1.97865 -0.00001 0.00000 -0.00006 -0.00006 1.97859 A23 1.74723 0.00008 0.00000 0.00088 0.00088 1.74811 A24 2.14312 0.00000 0.00000 0.00007 0.00007 2.14318 A25 2.11780 0.00000 0.00000 0.00006 0.00006 2.11786 A26 1.96303 0.00000 0.00000 -0.00002 -0.00002 1.96301 A27 1.98747 -0.00006 0.00000 -0.00054 -0.00054 1.98693 A28 2.11852 -0.00008 0.00000 -0.00032 -0.00032 2.11821 A29 2.27706 0.00000 0.00000 0.00010 0.00010 2.27716 D1 -0.02333 0.00000 0.00000 -0.00005 -0.00005 -0.02338 D2 3.12951 0.00000 0.00000 -0.00011 -0.00011 3.12940 D3 3.12592 0.00000 0.00000 -0.00002 -0.00002 3.12590 D4 -0.00443 0.00000 0.00000 -0.00008 -0.00008 -0.00451 D5 -0.00172 0.00000 0.00000 0.00018 0.00018 -0.00154 D6 -3.13817 0.00000 0.00000 0.00025 0.00025 -3.13793 D7 3.13252 0.00000 0.00000 0.00016 0.00016 3.13268 D8 -0.00394 0.00000 0.00000 0.00022 0.00022 -0.00371 D9 0.03447 0.00001 0.00000 -0.00033 -0.00033 0.03414 D10 3.05290 0.00000 0.00000 -0.00007 -0.00007 3.05283 D11 -3.11790 0.00001 0.00000 -0.00028 -0.00028 -3.11818 D12 -0.09947 0.00000 0.00000 -0.00002 -0.00002 -0.09948 D13 -0.02097 -0.00001 0.00000 0.00057 0.00057 -0.02040 D14 2.99581 -0.00002 0.00000 0.00069 0.00069 2.99650 D15 -3.03871 0.00000 0.00000 0.00030 0.00030 -3.03841 D16 -0.02193 -0.00002 0.00000 0.00042 0.00042 -0.02151 D17 2.89176 -0.00001 0.00000 0.00046 0.00046 2.89222 D18 -1.97911 -0.00005 0.00000 -0.00027 -0.00027 -1.97937 D19 -0.10996 0.00000 0.00000 0.00074 0.00074 -0.10922 D20 -0.37667 -0.00002 0.00000 0.00073 0.00073 -0.37594 D21 1.03565 -0.00005 0.00000 0.00000 0.00000 1.03565 D22 2.90480 -0.00001 0.00000 0.00101 0.00101 2.90580 D23 -0.00263 0.00000 0.00000 -0.00046 -0.00046 -0.00309 D24 3.14050 0.00000 0.00000 -0.00053 -0.00053 3.13997 D25 -3.02089 0.00002 0.00000 -0.00058 -0.00058 -3.02147 D26 0.12223 0.00001 0.00000 -0.00064 -0.00064 0.12159 D27 0.47181 0.00000 0.00000 -0.00059 -0.00059 0.47121 D28 -3.06023 0.00001 0.00000 -0.00027 -0.00027 -3.06050 D29 -2.79814 -0.00001 0.00000 -0.00047 -0.00047 -2.79861 D30 -0.04699 -0.00001 0.00000 -0.00015 -0.00015 -0.04714 D31 0.01465 0.00000 0.00000 0.00008 0.00008 0.01473 D32 -3.13228 0.00000 0.00000 0.00002 0.00002 -3.13226 D33 -3.12854 0.00001 0.00000 0.00015 0.00015 -3.12839 D34 0.00771 0.00000 0.00000 0.00009 0.00009 0.00780 D35 -0.69683 0.00000 0.00000 -0.00063 -0.00063 -0.69746 D36 -2.87434 -0.00001 0.00000 -0.00090 -0.00090 -2.87524 D37 2.34431 -0.00001 0.00000 0.00039 0.00039 2.34469 D38 1.78109 0.00000 0.00000 0.00066 0.00066 1.78175 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001796 0.001800 YES RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-1.817176D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,15) 2.1599 -DE/DX = 0.0 ! ! R15 R(10,15) 2.1023 -DE/DX = -0.0001 ! ! R16 R(10,17) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0827 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4519 -DE/DX = 0.0 ! ! R20 R(16,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2212 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8909 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6833 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3492 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9645 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.079 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4985 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0366 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 117.5744 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5863 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4481 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6005 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0389 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3605 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8144 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.663 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.522 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.9987 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.6545 -DE/DX = -0.0001 ! ! A21 A(3,10,17) 122.2045 -DE/DX = 0.0 ! ! A22 A(7,10,17) 113.3685 -DE/DX = 0.0 ! ! A23 A(15,10,17) 100.1089 -DE/DX = 0.0001 ! ! A24 A(4,11,14) 122.7916 -DE/DX = 0.0 ! ! A25 A(4,11,18) 121.3409 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.4734 -DE/DX = 0.0 ! ! A27 A(7,15,19) 113.8736 -DE/DX = -0.0001 ! ! A28 A(10,15,19) 121.3825 -DE/DX = -0.0001 ! ! A29 A(15,19,16) 130.4657 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3365 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3079 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.1021 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2535 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0985 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.8041 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4801 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2255 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9749 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9184 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6425 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.699 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.2013 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6473 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.1051 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2564 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.6855 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -113.3944 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) -6.3001 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -21.5818 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 59.3382 -DE/DX = -0.0001 ! ! D22 D(4,3,10,17) 166.4326 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1505 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9373 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.0845 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.0033 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 27.0325 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) -175.3383 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -160.3217 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -2.6925 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8394 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4664 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2522 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.442 -DE/DX = 0.0 ! ! D35 D(3,10,15,19) -39.9252 -DE/DX = 0.0 ! ! D36 D(17,10,15,19) -164.6876 -DE/DX = 0.0 ! ! D37 D(7,15,19,16) 134.3189 -DE/DX = 0.0 ! ! D38 D(10,15,19,16) 102.0489 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581685 -0.278193 -0.006496 2 6 0 -2.451378 0.713850 -0.309299 3 6 0 -3.608354 0.483249 -1.168827 4 6 0 -3.835265 -0.870379 -1.667465 5 6 0 -2.869638 -1.899901 -1.292078 6 6 0 -1.798593 -1.617879 -0.513144 7 1 0 -5.276281 1.453988 -2.161055 8 1 0 -0.710533 -0.106687 0.622014 9 1 0 -2.312044 1.726142 0.071177 10 6 0 -4.528375 1.474937 -1.375932 11 6 0 -4.986522 -1.206791 -2.338446 12 1 0 -3.047936 -2.906927 -1.668025 13 1 0 -1.074016 -2.385449 -0.240805 14 1 0 -5.568792 -0.487389 -2.902266 15 8 0 -6.150196 0.560675 -0.399454 16 8 0 -6.133574 -1.935809 0.372193 17 1 0 -4.491759 2.417021 -0.842412 18 1 0 -5.184216 -2.227397 -2.641008 19 16 0 -6.404563 -0.863017 -0.527161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353590 0.000000 3 C 2.457274 1.459643 0.000000 4 C 2.861490 2.503904 1.460287 0.000000 5 C 2.437515 2.823560 2.498059 1.460571 0.000000 6 C 1.448620 2.429947 2.849543 2.457487 1.354035 7 H 4.614392 3.457872 2.169984 2.779000 4.218486 8 H 1.087816 2.138028 3.457239 3.948276 3.397219 9 H 2.134670 1.090372 2.182387 3.476348 3.913766 10 C 3.692127 2.455784 1.368494 2.462905 3.761379 11 C 4.230036 3.772699 2.474590 1.374330 2.460993 12 H 3.438140 3.913060 3.472256 2.183441 1.089599 13 H 2.180173 3.392266 3.938721 3.457642 2.136630 14 H 4.932166 4.229033 2.791105 2.162529 3.445769 15 O 4.661481 3.703085 2.656857 3.002444 4.196817 16 O 4.859094 4.587340 3.821429 3.252318 3.663927 17 H 4.053574 2.710748 2.150912 3.452346 4.633496 18 H 4.870141 4.642866 3.463851 2.146847 2.698914 19 S 4.886028 4.261648 3.169062 2.810986 3.762436 6 7 8 9 10 6 C 0.000000 7 H 4.924052 0.000000 8 H 2.180862 5.570209 0.000000 9 H 3.433299 3.720703 2.495500 0.000000 10 C 4.214454 1.084537 4.590124 2.658825 0.000000 11 C 3.696432 2.682382 5.315885 4.643406 2.885828 12 H 2.134537 4.922009 4.306863 5.003168 4.634409 13 H 1.090112 6.007301 2.463602 4.305256 5.303178 14 H 4.604379 2.098548 6.013997 4.934318 2.694975 15 O 4.867799 2.159855 5.574827 4.038715 2.102305 16 O 4.435872 4.317757 5.728653 5.301376 4.155213 17 H 4.862301 1.811553 4.776119 2.462339 1.083284 18 H 4.044967 3.713681 5.929465 5.588899 3.967093 19 S 4.667437 3.051416 5.857868 4.879597 3.115530 11 12 13 14 15 11 C 0.000000 12 H 2.664215 0.000000 13 H 4.593151 2.491035 0.000000 14 H 1.083729 3.705702 5.557789 0.000000 15 O 2.870150 4.822608 5.871322 2.774984 0.000000 16 O 3.032286 3.824489 5.116353 3.624773 2.613073 17 H 3.951572 5.577694 5.925083 3.720026 2.528368 18 H 1.082711 2.443798 4.762320 1.801050 3.705540 19 S 2.325892 4.092198 5.551084 2.545728 1.451864 16 17 18 19 16 O 0.000000 17 H 4.808113 0.000000 18 H 3.172646 5.028425 0.000000 19 S 1.425888 3.810098 2.796271 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778245 0.149592 -0.767218 2 6 0 -1.935177 1.173923 -0.498545 3 6 0 -0.762418 0.998515 0.352589 4 6 0 -0.489812 -0.335307 0.880833 5 6 0 -1.428451 -1.401685 0.541628 6 6 0 -2.515962 -1.170399 -0.231184 7 1 0 0.886735 2.041865 1.301559 8 1 0 -3.661010 0.279996 -1.389364 9 1 0 -2.108783 2.172116 -0.901515 10 6 0 0.129904 2.021650 0.525016 11 6 0 0.678297 -0.621203 1.546091 12 1 0 -1.216108 -2.393575 0.939486 13 1 0 -3.220333 -1.965401 -0.476496 14 1 0 1.245088 0.128556 2.085608 15 8 0 1.767332 1.132150 -0.448281 16 8 0 1.816511 -1.381762 -1.159603 17 1 0 0.059363 2.948993 -0.030470 18 1 0 0.909619 -1.627875 1.870688 19 16 0 2.065367 -0.279894 -0.289480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574851 0.8107883 0.6889682 ********************************************************************** 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 -- -1.16686 -1.09743 -1.08153 -1.01588 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74642 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61059 -0.59126 -0.56411 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52713 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47864 -0.45413 -0.43962 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39984 -0.37825 -0.34187 -0.31060 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30517 0.33594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209122 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079199 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808334 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243074 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058248 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.848887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846395 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856497 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101215 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529753 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838221 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.857461 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826672 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645462 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621899 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852571 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826413 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.808435 Mulliken charges: 1 1 C -0.209122 2 C -0.079199 3 C -0.142141 4 C 0.191666 5 C -0.243074 6 C -0.058248 7 H 0.151113 8 H 0.153605 9 H 0.143503 10 C -0.101215 11 C -0.529753 12 H 0.161779 13 H 0.142539 14 H 0.173328 15 O -0.645462 16 O -0.621899 17 H 0.147429 18 H 0.173587 19 S 1.191565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055517 2 C 0.064304 3 C -0.142141 4 C 0.191666 5 C -0.081295 6 C 0.084291 10 C 0.197327 11 C -0.182838 15 O -0.645462 16 O -0.621899 19 S 1.191565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4318 Y= 1.3991 Z= 2.4952 Tot= 2.8931 N-N= 3.410671947686D+02 E-N=-6.107147653452D+02 KE=-3.438858994286D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|FP1615|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.581684642,-0.2781931069,-0. 0064964865|C,-2.4513782565,0.7138497219,-0.3092988822|C,-3.6083541842, 0.4832491451,-1.1688267012|C,-3.8352647986,-0.8703788217,-1.6674647333 |C,-2.8696379911,-1.8999012251,-1.2920775238|C,-1.7985932888,-1.617879 0407,-0.5131441826|H,-5.2762806342,1.4539879543,-2.1610549127|H,-0.710 5331544,-0.1066866184,0.6220138634|H,-2.312043696,1.7261421925,0.07117 68393|C,-4.5283748595,1.4749374352,-1.3759319642|C,-4.9865223896,-1.20 67913597,-2.33844616|H,-3.0479358229,-2.906926603,-1.6680248017|H,-1.0 740160542,-2.38544913,-0.2408046622|H,-5.5687917897,-0.4873894257,-2.9 022657046|O,-6.1501956525,0.560675107,-0.3994541674|O,-6.13357365,-1.9 358091164,0.3721932153|H,-4.4917586822,2.4170205786,-0.8424122228|H,-5 .1842155707,-2.2273971848,-2.6410079782|S,-6.4045629929,-0.863016822,- 0.5271608346||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=2. 737e-009|RMSF=1.705e-005|Dipole=0.1651183,0.5315592,-0.9928521|PG=C01 [X(C8H8O2S1)]||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 13:57:28 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_transitionstatePM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.581684642,-0.2781931069,-0.0064964865 C,0,-2.4513782565,0.7138497219,-0.3092988822 C,0,-3.6083541842,0.4832491451,-1.1688267012 C,0,-3.8352647986,-0.8703788217,-1.6674647333 C,0,-2.8696379911,-1.8999012251,-1.2920775238 C,0,-1.7985932888,-1.6178790407,-0.5131441826 H,0,-5.2762806342,1.4539879543,-2.1610549127 H,0,-0.7105331544,-0.1066866184,0.6220138634 H,0,-2.312043696,1.7261421925,0.0711768393 C,0,-4.5283748595,1.4749374352,-1.3759319642 C,0,-4.9865223896,-1.2067913597,-2.33844616 H,0,-3.0479358229,-2.906926603,-1.6680248017 H,0,-1.0740160542,-2.38544913,-0.2408046622 H,0,-5.5687917897,-0.4873894257,-2.9022657046 O,0,-6.1501956525,0.560675107,-0.3994541674 O,0,-6.13357365,-1.9358091164,0.3721932153 H,0,-4.4917586822,2.4170205786,-0.8424122228 H,0,-5.1842155707,-2.2273971848,-2.6410079782 S,0,-6.4045629929,-0.863016822,-0.5271608346 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.1599 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.1023 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4519 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2212 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8909 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6833 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3492 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9645 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.079 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4985 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0366 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5744 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5863 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4481 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6005 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0389 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3605 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8144 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.663 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.522 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.9987 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 97.6545 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 122.2045 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 113.3685 calculate D2E/DX2 analytically ! ! A23 A(15,10,17) 100.1089 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.7916 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 121.3409 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.4734 calculate D2E/DX2 analytically ! ! A27 A(7,15,19) 113.8736 calculate D2E/DX2 analytically ! ! A28 A(10,15,19) 121.3825 calculate D2E/DX2 analytically ! ! A29 A(15,19,16) 130.4657 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3365 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3079 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.1021 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2535 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0985 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.8041 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4801 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2255 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9749 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.9184 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.6425 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.699 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.2013 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.6473 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.1051 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2564 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.6855 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -113.3944 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) -6.3001 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -21.5818 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 59.3382 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) 166.4326 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1505 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.9373 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.0845 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.0033 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 27.0325 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) -175.3383 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -160.3217 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -2.6925 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8394 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.4664 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2522 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.442 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,19) -39.9252 calculate D2E/DX2 analytically ! ! D36 D(17,10,15,19) -164.6876 calculate D2E/DX2 analytically ! ! D37 D(7,15,19,16) 134.3189 calculate D2E/DX2 analytically ! ! D38 D(10,15,19,16) 102.0489 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 -1.581685 -0.278193 -0.006496 2 6 0 -2.451378 0.713850 -0.309299 3 6 0 -3.608354 0.483249 -1.168827 4 6 0 -3.835265 -0.870379 -1.667465 5 6 0 -2.869638 -1.899901 -1.292078 6 6 0 -1.798593 -1.617879 -0.513144 7 1 0 -5.276281 1.453988 -2.161055 8 1 0 -0.710533 -0.106687 0.622014 9 1 0 -2.312044 1.726142 0.071177 10 6 0 -4.528375 1.474937 -1.375932 11 6 0 -4.986522 -1.206791 -2.338446 12 1 0 -3.047936 -2.906927 -1.668025 13 1 0 -1.074016 -2.385449 -0.240805 14 1 0 -5.568792 -0.487389 -2.902266 15 8 0 -6.150196 0.560675 -0.399454 16 8 0 -6.133574 -1.935809 0.372193 17 1 0 -4.491759 2.417021 -0.842412 18 1 0 -5.184216 -2.227397 -2.641008 19 16 0 -6.404563 -0.863017 -0.527161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353590 0.000000 3 C 2.457274 1.459643 0.000000 4 C 2.861490 2.503904 1.460287 0.000000 5 C 2.437515 2.823560 2.498059 1.460571 0.000000 6 C 1.448620 2.429947 2.849543 2.457487 1.354035 7 H 4.614392 3.457872 2.169984 2.779000 4.218486 8 H 1.087816 2.138028 3.457239 3.948276 3.397219 9 H 2.134670 1.090372 2.182387 3.476348 3.913766 10 C 3.692127 2.455784 1.368494 2.462905 3.761379 11 C 4.230036 3.772699 2.474590 1.374330 2.460993 12 H 3.438140 3.913060 3.472256 2.183441 1.089599 13 H 2.180173 3.392266 3.938721 3.457642 2.136630 14 H 4.932166 4.229033 2.791105 2.162529 3.445769 15 O 4.661481 3.703085 2.656857 3.002444 4.196817 16 O 4.859094 4.587340 3.821429 3.252318 3.663927 17 H 4.053574 2.710748 2.150912 3.452346 4.633496 18 H 4.870141 4.642866 3.463851 2.146847 2.698914 19 S 4.886028 4.261648 3.169062 2.810986 3.762436 6 7 8 9 10 6 C 0.000000 7 H 4.924052 0.000000 8 H 2.180862 5.570209 0.000000 9 H 3.433299 3.720703 2.495500 0.000000 10 C 4.214454 1.084537 4.590124 2.658825 0.000000 11 C 3.696432 2.682382 5.315885 4.643406 2.885828 12 H 2.134537 4.922009 4.306863 5.003168 4.634409 13 H 1.090112 6.007301 2.463602 4.305256 5.303178 14 H 4.604379 2.098548 6.013997 4.934318 2.694975 15 O 4.867799 2.159855 5.574827 4.038715 2.102305 16 O 4.435872 4.317757 5.728653 5.301376 4.155213 17 H 4.862301 1.811553 4.776119 2.462339 1.083284 18 H 4.044967 3.713681 5.929465 5.588899 3.967093 19 S 4.667437 3.051416 5.857868 4.879597 3.115530 11 12 13 14 15 11 C 0.000000 12 H 2.664215 0.000000 13 H 4.593151 2.491035 0.000000 14 H 1.083729 3.705702 5.557789 0.000000 15 O 2.870150 4.822608 5.871322 2.774984 0.000000 16 O 3.032286 3.824489 5.116353 3.624773 2.613073 17 H 3.951572 5.577694 5.925083 3.720026 2.528368 18 H 1.082711 2.443798 4.762320 1.801050 3.705540 19 S 2.325892 4.092198 5.551084 2.545728 1.451864 16 17 18 19 16 O 0.000000 17 H 4.808113 0.000000 18 H 3.172646 5.028425 0.000000 19 S 1.425888 3.810098 2.796271 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778245 0.149592 -0.767218 2 6 0 -1.935177 1.173923 -0.498545 3 6 0 -0.762418 0.998515 0.352589 4 6 0 -0.489812 -0.335307 0.880833 5 6 0 -1.428451 -1.401685 0.541628 6 6 0 -2.515962 -1.170399 -0.231184 7 1 0 0.886735 2.041865 1.301559 8 1 0 -3.661010 0.279996 -1.389364 9 1 0 -2.108783 2.172116 -0.901515 10 6 0 0.129904 2.021650 0.525016 11 6 0 0.678297 -0.621203 1.546091 12 1 0 -1.216108 -2.393575 0.939486 13 1 0 -3.220333 -1.965401 -0.476496 14 1 0 1.245088 0.128556 2.085608 15 8 0 1.767332 1.132150 -0.448281 16 8 0 1.816511 -1.381762 -1.159603 17 1 0 0.059363 2.948993 -0.030470 18 1 0 0.909619 -1.627875 1.870688 19 16 0 2.065367 -0.279894 -0.289480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574851 0.8107883 0.6889682 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0671947686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_transitionstatePM6.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) = -0.540823281005E-02 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.78D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.30D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01588 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74642 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61059 -0.59126 -0.56411 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52713 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47864 -0.45413 -0.43962 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39984 -0.37825 -0.34187 -0.31060 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30517 0.33594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209122 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079199 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808334 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243074 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058248 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.848887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846395 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856497 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101215 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529753 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838221 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.857461 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826672 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645462 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621899 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852571 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826413 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.808435 Mulliken charges: 1 1 C -0.209122 2 C -0.079199 3 C -0.142141 4 C 0.191666 5 C -0.243074 6 C -0.058248 7 H 0.151113 8 H 0.153605 9 H 0.143503 10 C -0.101215 11 C -0.529753 12 H 0.161779 13 H 0.142539 14 H 0.173328 15 O -0.645462 16 O -0.621899 17 H 0.147429 18 H 0.173587 19 S 1.191565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055517 2 C 0.064304 3 C -0.142141 4 C 0.191666 5 C -0.081295 6 C 0.084291 10 C 0.197327 11 C -0.182838 15 O -0.645462 16 O -0.621899 19 S 1.191565 APT charges: 1 1 C -0.389060 2 C 0.002485 3 C -0.389774 4 C 0.422083 5 C -0.377400 6 C 0.092355 7 H 0.133635 8 H 0.194634 9 H 0.161239 10 C 0.036009 11 C -0.820470 12 H 0.181021 13 H 0.172849 14 H 0.186406 15 O -0.519094 16 O -0.584916 17 H 0.187621 18 H 0.226132 19 S 1.084235 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194427 2 C 0.163725 3 C -0.389774 4 C 0.422083 5 C -0.196379 6 C 0.265204 10 C 0.357265 11 C -0.407932 15 O -0.519094 16 O -0.584916 19 S 1.084235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4318 Y= 1.3991 Z= 2.4952 Tot= 2.8931 N-N= 3.410671947686D+02 E-N=-6.107147653455D+02 KE=-3.438858994211D+01 Exact polarizability: 132.276 0.514 127.140 18.879 -2.742 60.029 Approx polarizability: 99.497 5.271 124.254 19.011 1.592 50.945 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 --- -334.3946 -0.7576 -0.3329 -0.0098 1.4995 1.6900 Low frequencies --- 2.5663 63.5013 84.1597 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2582906 16.0772131 44.6957671 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 -- -334.3946 63.5013 84.1597 Red. masses -- 7.0744 7.4418 5.2911 Frc consts -- 0.4661 0.0177 0.0221 IR Inten -- 32.7780 1.6158 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 2 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 3 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 5 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 6 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 7 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 8 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 9 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 10 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 11 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 12 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 13 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 14 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 15 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 16 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 17 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 18 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 19 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 4 5 6 A A A Frequencies -- 115.2503 176.8441 224.1033 Red. masses -- 6.5558 8.9184 4.8705 Frc consts -- 0.0513 0.1643 0.1441 IR Inten -- 2.6429 1.3504 19.3171 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 2 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 3 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 5 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 6 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 8 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 9 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 10 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 11 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 12 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 13 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 14 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 15 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 8 0.21 -0.10 0.04 0.30 0.05 -0.38 0.01 0.11 -0.06 17 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 18 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 19 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 7 8 9 A A A Frequencies -- 242.7531 295.2191 304.8056 Red. masses -- 3.9090 14.1749 9.0931 Frc consts -- 0.1357 0.7279 0.4977 IR Inten -- 0.1954 60.4659 70.8066 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 2 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 3 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 4 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 5 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 6 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 7 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 8 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 9 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 10 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 11 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 12 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 13 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 14 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 15 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 16 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 17 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 18 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 19 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 10 11 12 A A A Frequencies -- 348.7945 420.3314 434.7927 Red. masses -- 2.7528 2.6372 2.5789 Frc consts -- 0.1973 0.2745 0.2872 IR Inten -- 15.3290 2.7146 9.3437 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 2 6 0.05 -0.01 0.01 -0.03 -0.01 -0.09 0.06 -0.01 -0.05 3 6 0.05 0.01 0.03 0.01 0.13 -0.09 0.09 -0.11 -0.12 4 6 0.06 0.01 0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 5 6 0.03 0.03 -0.01 0.03 0.06 0.06 -0.10 0.02 0.13 6 6 0.02 0.02 0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 7 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 8 1 0.02 0.04 0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 10 6 -0.10 0.17 -0.16 0.11 0.02 0.09 -0.10 0.02 0.02 11 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 12 1 0.03 0.01 -0.04 0.12 0.10 0.12 -0.26 0.04 0.27 13 1 0.02 0.02 0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 14 1 0.12 -0.43 0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 15 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 16 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 1 -0.29 0.05 -0.34 0.32 0.10 0.21 -0.21 0.04 0.07 18 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 19 16 0.03 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 13 14 15 A A A Frequencies -- 448.1040 490.1329 558.0385 Red. masses -- 2.8207 4.8939 6.7867 Frc consts -- 0.3337 0.6927 1.2452 IR Inten -- 6.1216 0.6739 1.6896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 2 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 -0.02 0.34 -0.11 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 4 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 5 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 7 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 8 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 -0.01 0.31 -0.13 10 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 11 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 12 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 0.13 -0.30 0.09 13 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 14 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 15 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 16 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 17 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 18 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 19 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 703.0302 711.1247 747.8725 Red. masses -- 1.1947 2.2543 1.1282 Frc consts -- 0.3479 0.6717 0.3718 IR Inten -- 23.6664 0.2103 5.8779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 0.01 0.00 -0.01 2 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 0.01 -0.01 -0.01 3 6 -0.04 0.02 0.05 0.12 -0.05 -0.17 0.03 -0.02 -0.04 4 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 -0.03 0.01 0.05 5 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 6 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 -0.01 7 1 0.46 -0.23 -0.45 0.09 -0.11 -0.08 0.12 -0.07 -0.12 8 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 -0.06 0.03 0.10 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 -0.06 0.03 0.11 10 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 11 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 -0.01 0.05 0.03 12 1 0.01 0.00 0.00 0.32 -0.15 -0.53 -0.05 0.02 0.07 13 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 -0.06 0.03 0.09 14 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 -0.35 -0.04 0.49 15 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 17 1 -0.36 0.21 0.41 -0.18 0.17 0.29 -0.15 0.09 0.18 18 1 -0.06 0.02 0.11 -0.10 0.02 0.10 0.35 -0.08 -0.59 19 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 812.5901 821.9333 853.9782 Red. masses -- 1.2640 5.8098 2.9224 Frc consts -- 0.4917 2.3125 1.2557 IR Inten -- 41.4006 3.1894 32.9781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 2 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 4 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 5 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 7 1 -0.16 0.05 0.15 -0.12 -0.29 -0.03 -0.12 0.15 0.03 8 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 10 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 11 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 12 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 13 1 0.27 -0.12 -0.43 -0.28 -0.15 -0.11 0.10 -0.05 0.08 14 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 16 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 17 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.13 0.02 18 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 19 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 22 23 24 A A A Frequencies -- 893.9901 898.2071 948.7416 Red. masses -- 2.9293 1.9501 1.5128 Frc consts -- 1.3794 0.9270 0.8023 IR Inten -- 60.6960 42.3901 4.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 2 6 -0.02 0.05 -0.11 -0.06 0.03 0.06 -0.03 0.04 -0.08 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 4 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 5 6 -0.07 -0.05 0.08 0.04 -0.08 -0.09 -0.01 -0.08 -0.02 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 7 1 0.01 0.10 0.04 -0.10 0.00 0.10 0.22 0.48 -0.12 8 1 -0.26 0.00 0.33 0.15 -0.08 -0.26 0.04 -0.12 -0.16 9 1 -0.31 0.11 0.19 0.23 -0.10 -0.41 -0.17 0.09 0.12 10 6 0.05 0.07 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 11 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.03 0.09 0.02 12 1 0.19 -0.19 -0.41 -0.35 0.06 0.46 -0.10 -0.03 0.11 13 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 14 1 -0.20 0.02 0.25 0.10 -0.07 0.03 0.34 -0.27 0.13 15 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 17 1 -0.08 0.16 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 18 1 0.03 0.02 0.31 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 19 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 959.0122 962.0413 985.2752 Red. masses -- 1.5532 1.5214 1.6856 Frc consts -- 0.8417 0.8296 0.9641 IR Inten -- 3.9314 2.9262 2.9932 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 2 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 3 6 -0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 0.04 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 6 6 0.00 0.01 -0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 7 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 8 1 -0.14 0.19 0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 9 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 10 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 11 6 0.03 0.12 0.02 0.00 0.02 0.01 -0.01 -0.01 0.00 12 1 0.06 -0.16 -0.21 -0.22 0.03 0.27 -0.21 0.10 0.34 13 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 14 1 0.37 -0.34 0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 15 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 0.19 0.11 0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 18 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 19 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4450 1054.7857 1106.2147 Red. masses -- 1.3557 1.2914 1.7956 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2711 6.1959 5.2046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 2 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 5 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 8 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 10 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 11 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 -0.01 12 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 14 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 15 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 17 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 18 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 19 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2202 1185.6810 1194.5076 Red. masses -- 1.3589 13.4790 1.0617 Frc consts -- 1.0908 11.1646 0.8926 IR Inten -- 6.2829 185.5431 2.8444 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.03 0.00 0.03 -0.01 0.01 0.01 0.00 3 6 -0.05 0.05 -0.06 0.00 -0.05 0.00 -0.02 0.03 -0.02 4 6 0.02 0.08 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.05 -0.02 0.21 -0.15 -0.18 0.01 0.04 0.00 8 1 0.13 0.54 -0.07 -0.07 -0.31 0.04 0.14 0.62 -0.08 9 1 -0.27 -0.17 -0.14 0.22 0.11 0.12 -0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 -0.04 0.07 0.04 0.01 0.00 0.01 11 6 0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 12 1 0.28 0.06 0.16 -0.05 -0.03 -0.07 -0.24 -0.12 -0.12 13 1 -0.31 0.38 -0.31 0.06 -0.08 0.05 0.34 -0.41 0.34 14 1 -0.05 0.04 -0.02 -0.01 -0.01 0.04 0.03 -0.03 0.02 15 8 0.00 0.01 0.00 -0.06 0.34 -0.05 0.00 0.00 0.00 16 8 0.00 0.02 0.01 0.10 0.44 0.35 0.00 0.01 0.01 17 1 -0.16 -0.09 -0.07 0.17 -0.01 -0.11 -0.03 -0.01 -0.01 18 1 0.18 0.03 0.09 0.01 -0.03 -0.13 -0.02 -0.01 -0.01 19 16 0.00 -0.01 -0.01 -0.01 -0.40 -0.16 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1272.7889 1307.3520 1322.7305 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2627 1.1703 1.2248 IR Inten -- 1.4731 20.3990 25.6752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 2 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 3 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 5 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 7 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 8 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 10 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 11 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 12 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 13 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 14 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 18 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2642 1382.5754 1446.7355 Red. masses -- 1.8934 1.9373 6.5319 Frc consts -- 2.0611 2.1818 8.0550 IR Inten -- 5.6981 11.0271 22.7419 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 2 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 5 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.17 -0.18 -0.06 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 8 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 9 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 10 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 11 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 12 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 13 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 14 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 18 1 -0.14 -0.11 -0.10 0.24 0.15 0.15 0.23 0.12 0.10 19 16 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 -- 1575.0072 1649.9444 1661.7209 Red. masses -- 8.4085 9.6648 9.8387 Frc consts -- 12.2895 15.5017 16.0067 IR Inten -- 116.2705 76.3608 9.7910 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 2 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 5 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 6 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 0.31 -0.18 0.25 7 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 8 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 10 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 11 6 -0.21 0.10 -0.20 -0.32 0.07 -0.20 0.08 -0.01 0.05 12 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 13 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 14 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 18 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 19 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5115 2708.0776 2717.0805 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0514 4.7361 4.7625 IR Inten -- 37.2195 39.7857 50.7951 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 0.55 0.06 0.56 0.01 0.00 0.01 8 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 10 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 11 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 12 1 -0.04 -0.18 0.03 0.00 0.01 0.00 0.01 -0.06 0.02 13 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 14 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.44 0.52 0.42 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 19 16 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 -- 2744.2754 2747.3621 2756.1493 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8429 53.1845 80.4982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 2 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 8 1 0.30 -0.04 0.21 0.11 -0.02 0.08 -0.38 0.05 -0.27 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 13 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 14 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.04 18 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 19 16 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 -- 2761.7711 2765.5176 2775.8737 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7548 4.8366 4.7821 IR Inten -- 212.2437 203.4363 125.1987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 2 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 0.01 0.00 6 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 7 1 0.38 0.01 0.40 -0.14 0.00 -0.15 0.09 0.00 0.10 8 1 0.22 -0.03 0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 9 1 0.01 -0.07 0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 10 6 -0.03 -0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 12 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 13 1 0.14 0.16 0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 14 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 0.29 0.39 0.27 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 -0.01 0.15 -0.09 18 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 19 16 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.843072225.909412619.48397 X 0.99948 0.01445 0.02898 Y -0.01348 0.99935 -0.03336 Z -0.02944 0.03295 0.99902 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03307 Rotational constants (GHZ): 1.65749 0.81079 0.68897 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.5 (Joules/Mol) 82.82970 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.36 121.09 165.82 254.44 322.43 (Kelvin) 349.27 424.75 438.55 501.84 604.76 625.57 644.72 705.19 802.89 1011.50 1023.15 1076.02 1169.13 1182.58 1228.68 1286.25 1292.32 1365.03 1379.80 1384.16 1417.59 1492.65 1517.60 1591.59 1679.37 1705.93 1718.63 1831.26 1880.99 1903.11 1955.68 1989.22 2081.53 2266.08 2373.90 2390.84 2497.01 3896.31 3909.27 3948.40 3952.84 3965.48 3973.57 3978.96 3993.86 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095970 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136782 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.772 Vibration 1 0.597 1.972 4.345 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.719399D-44 -44.143030 -101.643084 Total V=0 0.372812D+17 16.571490 38.157266 Vib (Bot) 0.931676D-58 -58.030735 -133.620706 Vib (Bot) 1 0.325058D+01 0.511961 1.178835 Vib (Bot) 2 0.244544D+01 0.388357 0.894226 Vib (Bot) 3 0.177508D+01 0.249217 0.573844 Vib (Bot) 4 0.113698D+01 0.055752 0.128373 Vib (Bot) 5 0.881115D+00 -0.054967 -0.126567 Vib (Bot) 6 0.806720D+00 -0.093277 -0.214779 Vib (Bot) 7 0.645911D+00 -0.189827 -0.437093 Vib (Bot) 8 0.622230D+00 -0.206049 -0.474445 Vib (Bot) 9 0.529377D+00 -0.276235 -0.636055 Vib (Bot) 10 0.417635D+00 -0.379204 -0.873149 Vib (Bot) 11 0.399237D+00 -0.398769 -0.918200 Vib (Bot) 12 0.383284D+00 -0.416480 -0.958980 Vib (Bot) 13 0.338249D+00 -0.470764 -1.083974 Vib (Bot) 14 0.279047D+00 -0.554322 -1.276374 Vib (V=0) 0.482820D+03 2.683785 6.179644 Vib (V=0) 1 0.378881D+01 0.578503 1.332053 Vib (V=0) 2 0.299603D+01 0.476547 1.097289 Vib (V=0) 3 0.234415D+01 0.369986 0.851924 Vib (V=0) 4 0.174206D+01 0.241063 0.555069 Vib (V=0) 5 0.151310D+01 0.179867 0.414158 Vib (V=0) 6 0.144910D+01 0.161099 0.370945 Vib (V=0) 7 0.131682D+01 0.119528 0.275223 Vib (V=0) 8 0.129823D+01 0.113352 0.261002 Vib (V=0) 9 0.122818D+01 0.089261 0.205530 Vib (V=0) 10 0.115147D+01 0.061254 0.141043 Vib (V=0) 11 0.113984D+01 0.056842 0.130885 Vib (V=0) 12 0.113000D+01 0.053080 0.122222 Vib (V=0) 13 0.110367D+01 0.042837 0.098637 Vib (V=0) 14 0.107260D+01 0.030437 0.070083 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901967D+06 5.955191 13.712333 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001851 -0.000007747 0.000000402 2 6 -0.000006605 0.000003208 -0.000009372 3 6 0.000021768 -0.000018283 0.000010938 4 6 0.000003528 0.000006416 -0.000004825 5 6 -0.000003805 0.000000511 -0.000002373 6 6 0.000003862 0.000005240 0.000000409 7 1 0.000007084 -0.000003352 -0.000008988 8 1 -0.000000019 0.000000374 -0.000000661 9 1 0.000000023 -0.000000481 0.000000815 10 6 -0.000071056 -0.000025013 0.000047827 11 6 -0.000016390 0.000010001 0.000022786 12 1 -0.000001858 -0.000000559 0.000003810 13 1 -0.000000706 -0.000000328 0.000000683 14 1 -0.000001294 -0.000005606 0.000006441 15 8 0.000018793 0.000041300 -0.000003237 16 8 0.000000802 0.000003787 -0.000006508 17 1 0.000019596 0.000015679 -0.000021659 18 1 -0.000000253 0.000006870 -0.000000378 19 16 0.000024677 -0.000032017 -0.000036110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071056 RMS 0.000017051 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086261 RMS 0.000022278 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 --- -0.03936 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02311 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03446 0.06441 0.07431 0.08135 0.08681 Eigenvalues --- 0.09754 0.10322 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13956 0.14789 0.14970 0.16479 Eigenvalues --- 0.19692 0.24023 0.26147 0.26251 0.26428 Eigenvalues --- 0.26927 0.27280 0.27436 0.28033 0.28416 Eigenvalues --- 0.31177 0.40349 0.41840 0.44149 0.46898 Eigenvalues --- 0.49347 0.60774 0.64169 0.67688 0.70870 Eigenvalues --- 0.89970 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 D29 1 0.70865 -0.30529 0.29609 0.25690 -0.23911 R14 R19 A29 R9 D30 1 0.17505 -0.14880 0.13253 -0.12625 0.11702 Angle between quadratic step and forces= 86.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053466 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R2 2.73749 0.00000 0.00000 0.00003 0.00003 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75833 -0.00001 0.00000 0.00003 0.00003 2.75835 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75954 -0.00003 0.00000 0.00009 0.00009 2.75963 R7 2.58608 0.00000 0.00000 -0.00010 -0.00010 2.58598 R8 2.76008 0.00000 0.00000 0.00003 0.00003 2.76011 R9 2.59711 0.00000 0.00000 -0.00010 -0.00010 2.59701 R10 2.55876 0.00000 0.00000 -0.00002 -0.00002 2.55873 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 4.08153 -0.00001 0.00000 -0.00001 -0.00001 4.08153 R15 3.97278 -0.00005 0.00000 0.00134 0.00134 3.97413 R16 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R17 2.04795 -0.00001 0.00000 -0.00001 -0.00001 2.04794 R18 2.04603 -0.00001 0.00000 -0.00001 -0.00001 2.04601 R19 2.74363 0.00003 0.00000 -0.00008 -0.00008 2.74355 R20 2.69454 -0.00001 0.00000 -0.00003 -0.00003 2.69451 A1 2.09826 0.00000 0.00000 0.00002 0.00002 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05758 0.00000 0.00000 -0.00002 -0.00002 2.05757 A4 2.12377 -0.00001 0.00000 -0.00001 -0.00001 2.12377 A5 2.11794 0.00000 0.00000 0.00001 0.00001 2.11796 A6 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06087 0.00001 0.00000 0.00000 0.00000 2.06087 A8 2.10310 0.00004 0.00000 0.00008 0.00008 2.10318 A9 2.11249 -0.00005 0.00000 -0.00005 -0.00005 2.11244 A10 2.05206 0.00001 0.00000 -0.00001 -0.00001 2.05205 A11 2.12208 -0.00003 0.00000 0.00000 0.00000 2.12208 A12 2.10222 0.00002 0.00000 0.00003 0.00003 2.10224 A13 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A17 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16419 0.00000 0.00000 -0.00003 -0.00003 2.16416 A20 1.70439 -0.00009 0.00000 -0.00011 -0.00011 1.70428 A21 2.13287 0.00001 0.00000 0.00005 0.00005 2.13293 A22 1.97865 -0.00001 0.00000 -0.00006 -0.00006 1.97860 A23 1.74723 0.00008 0.00000 0.00096 0.00096 1.74819 A24 2.14312 0.00000 0.00000 0.00007 0.00007 2.14319 A25 2.11780 0.00000 0.00000 0.00006 0.00006 2.11786 A26 1.96303 0.00000 0.00000 -0.00003 -0.00003 1.96300 A27 1.98747 -0.00006 0.00000 -0.00049 -0.00049 1.98698 A28 2.11852 -0.00008 0.00000 -0.00035 -0.00035 2.11817 A29 2.27706 0.00000 0.00000 0.00009 0.00009 2.27715 D1 -0.02333 0.00000 0.00000 -0.00003 -0.00003 -0.02336 D2 3.12951 0.00000 0.00000 -0.00009 -0.00009 3.12942 D3 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D4 -0.00443 0.00000 0.00000 -0.00007 -0.00007 -0.00449 D5 -0.00172 0.00000 0.00000 0.00017 0.00017 -0.00155 D6 -3.13817 0.00000 0.00000 0.00023 0.00023 -3.13795 D7 3.13252 0.00000 0.00000 0.00015 0.00015 3.13267 D8 -0.00394 0.00000 0.00000 0.00020 0.00020 -0.00373 D9 0.03447 0.00001 0.00000 -0.00034 -0.00034 0.03413 D10 3.05290 0.00000 0.00000 -0.00006 -0.00006 3.05284 D11 -3.11790 0.00001 0.00000 -0.00028 -0.00028 -3.11818 D12 -0.09947 0.00000 0.00000 0.00000 0.00000 -0.09946 D13 -0.02097 -0.00001 0.00000 0.00055 0.00055 -0.02041 D14 2.99581 -0.00002 0.00000 0.00068 0.00068 2.99649 D15 -3.03871 0.00000 0.00000 0.00026 0.00026 -3.03844 D16 -0.02193 -0.00002 0.00000 0.00039 0.00039 -0.02154 D17 2.89176 -0.00001 0.00000 0.00048 0.00048 2.89224 D18 -1.97911 -0.00005 0.00000 -0.00032 -0.00032 -1.97943 D19 -0.10996 0.00000 0.00000 0.00079 0.00079 -0.10917 D20 -0.37667 -0.00002 0.00000 0.00077 0.00077 -0.37590 D21 1.03565 -0.00005 0.00000 -0.00003 -0.00003 1.03562 D22 2.90480 -0.00001 0.00000 0.00108 0.00108 2.90588 D23 -0.00263 0.00000 0.00000 -0.00043 -0.00043 -0.00306 D24 3.14050 0.00000 0.00000 -0.00050 -0.00050 3.14000 D25 -3.02089 0.00002 0.00000 -0.00056 -0.00056 -3.02145 D26 0.12223 0.00001 0.00000 -0.00062 -0.00062 0.12161 D27 0.47181 0.00000 0.00000 -0.00061 -0.00061 0.47120 D28 -3.06023 0.00001 0.00000 -0.00029 -0.00029 -3.06052 D29 -2.79814 -0.00001 0.00000 -0.00048 -0.00048 -2.79862 D30 -0.04699 -0.00001 0.00000 -0.00016 -0.00016 -0.04716 D31 0.01465 0.00000 0.00000 0.00007 0.00007 0.01472 D32 -3.13228 0.00000 0.00000 0.00001 0.00001 -3.13227 D33 -3.12854 0.00001 0.00000 0.00014 0.00014 -3.12840 D34 0.00771 0.00000 0.00000 0.00008 0.00008 0.00780 D35 -0.69683 0.00000 0.00000 -0.00045 -0.00045 -0.69728 D36 -2.87434 -0.00001 0.00000 -0.00075 -0.00075 -2.87509 D37 2.34431 -0.00001 0.00000 0.00021 0.00021 2.34451 D38 1.78109 0.00000 0.00000 0.00046 0.00046 1.78155 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001691 0.001800 YES RMS Displacement 0.000535 0.001200 YES Predicted change in Energy=-1.864342D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,15) 2.1599 -DE/DX = 0.0 ! ! R15 R(10,15) 2.1023 -DE/DX = -0.0001 ! ! R16 R(10,17) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0827 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4519 -DE/DX = 0.0 ! ! R20 R(16,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2212 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8909 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6833 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3492 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9645 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.079 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4985 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0366 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 117.5744 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5863 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4481 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6005 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0389 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3605 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8144 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.663 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.522 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.9987 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.6545 -DE/DX = -0.0001 ! ! A21 A(3,10,17) 122.2045 -DE/DX = 0.0 ! ! A22 A(7,10,17) 113.3685 -DE/DX = 0.0 ! ! A23 A(15,10,17) 100.1089 -DE/DX = 0.0001 ! ! A24 A(4,11,14) 122.7916 -DE/DX = 0.0 ! ! A25 A(4,11,18) 121.3409 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.4734 -DE/DX = 0.0 ! ! A27 A(7,15,19) 113.8736 -DE/DX = -0.0001 ! ! A28 A(10,15,19) 121.3825 -DE/DX = -0.0001 ! ! A29 A(15,19,16) 130.4657 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3365 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3079 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.1021 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2535 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0985 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.8041 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4801 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2255 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9749 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9184 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6425 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.699 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.2013 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6473 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.1051 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2564 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.6855 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -113.3944 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) -6.3001 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -21.5818 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 59.3382 -DE/DX = -0.0001 ! ! D22 D(4,3,10,17) 166.4326 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1505 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9373 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.0845 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.0033 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 27.0325 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) -175.3383 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -160.3217 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -2.6925 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8394 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4664 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2522 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.442 -DE/DX = 0.0 ! ! D35 D(3,10,15,19) -39.9252 -DE/DX = 0.0 ! ! D36 D(17,10,15,19) -164.6876 -DE/DX = 0.0 ! ! D37 D(7,15,19,16) 134.3189 -DE/DX = 0.0 ! ! 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