Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1188. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2017 ****************************************** %chk=H:\Transition State\Opt to TS EXO PM6 Xyl 1-1.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 2.55067 -1.11649 -0.2628 C 1.48578 -1.3925 0.52715 C 0.51531 -0.36266 0.89055 C 0.7342 0.98229 0.37181 C 1.88014 1.20651 -0.50011 C 2.7552 0.21498 -0.79317 H 3.2789 -1.88371 -0.52575 H 1.31717 -2.39339 0.92256 H 2.01058 2.21293 -0.89865 H 3.62052 0.38243 -1.43028 O -1.76145 1.13239 -0.39458 S -2.06687 -0.2862 -0.30556 O -1.81371 -1.3571 -1.20857 C -0.19635 1.97311 0.56923 H -0.1625 2.90906 0.02368 H -0.90871 1.9734 1.38827 C -0.62906 -0.69483 1.57213 H -1.22666 0.02645 2.11278 H -0.83342 -1.71284 1.87285 Add virtual bond connecting atoms C14 and O11 Dist= 3.82D+00. Add virtual bond connecting atoms H16 and O11 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4477 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.461 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.458 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3728 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3735 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3545 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4538 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0212 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.1478 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4235 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0855 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0815 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.081 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8106 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5053 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6835 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5823 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3792 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0382 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5165 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4428 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6682 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.219 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.8346 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.5139 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6566 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0527 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.2868 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1785 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9457 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8746 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 122.6387 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 114.4977 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 131.1372 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 98.9758 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 121.9657 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 123.5899 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 98.2417 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.5813 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.1926 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.5731 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.6152 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8566 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.3445 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.436 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.3629 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1886 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4197 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9069 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2986 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0729 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 173.0375 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.7343 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -7.1553 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.5896 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 174.0807 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -171.431 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 1.06 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) 161.4836 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) 1.1955 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) -25.6972 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) 174.0148 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.3083 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.4018 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) -174.8244 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) 5.8857 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) -61.0721 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) -166.7145 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) 24.6103 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) 111.2467 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) 5.6043 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) -163.0708 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4262 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.9813 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.3139 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.2787 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -101.1727 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) -134.1953 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) 40.0298 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 164.3937 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 2.550667 -1.116487 -0.262802 2 6 0 1.485777 -1.392504 0.527146 3 6 0 0.515311 -0.362659 0.890552 4 6 0 0.734204 0.982292 0.371810 5 6 0 1.880139 1.206505 -0.500111 6 6 0 2.755198 0.214979 -0.793168 7 1 0 3.278898 -1.883709 -0.525748 8 1 0 1.317168 -2.393393 0.922555 9 1 0 2.010585 2.212926 -0.898653 10 1 0 3.620520 0.382433 -1.430276 11 8 0 -1.761453 1.132393 -0.394582 12 16 0 -2.066868 -0.286196 -0.305559 13 8 0 -1.813708 -1.357098 -1.208573 14 6 0 -0.196349 1.973112 0.569228 15 1 0 -0.162501 2.909063 0.023676 16 1 0 -0.908711 1.973399 1.388265 17 6 0 -0.629062 -0.694830 1.572134 18 1 0 -1.226660 0.026445 2.112779 19 1 0 -0.833416 -1.712840 1.872847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354324 0.000000 3 C 2.457876 1.460975 0.000000 4 C 2.847305 2.495726 1.458047 0.000000 5 C 2.429448 2.822344 2.501794 1.457287 0.000000 6 C 1.447730 2.436937 2.861061 2.455679 1.354524 7 H 1.089996 2.136621 3.457877 3.936374 3.392139 8 H 2.134732 1.089292 2.183547 3.469642 3.911545 9 H 3.432344 3.912474 3.474297 2.181212 1.090291 10 H 2.180445 3.396915 3.947623 3.455165 2.138511 11 O 4.865101 4.215352 3.011711 2.614993 3.643874 12 S 4.691784 3.812952 2.846784 3.148634 4.224319 13 O 4.472152 3.728348 3.289311 3.802921 4.551756 14 C 4.217107 3.762803 2.462831 1.373545 2.458246 15 H 4.862962 4.633981 3.451821 2.153537 2.710246 16 H 4.923486 4.219526 2.780778 2.171323 3.454240 17 C 3.695330 2.459938 1.372764 2.472248 3.769000 18 H 4.606287 3.447457 2.163262 2.790986 4.227521 19 H 4.045819 2.700404 2.146382 3.460387 4.638630 6 7 8 9 10 6 C 0.000000 7 H 2.179511 0.000000 8 H 3.437330 2.491133 0.000000 9 H 2.134799 4.304660 5.001580 0.000000 10 H 1.087534 2.463793 4.306559 2.495039 0.000000 11 O 4.626084 5.875305 4.862502 3.955997 5.531793 12 S 4.872500 5.583704 4.171360 4.819024 5.835961 13 O 4.849628 5.165095 3.926576 5.240834 5.710162 14 C 3.695779 5.305788 4.634861 2.661342 4.593121 15 H 4.054416 5.925855 5.577943 2.461219 4.775886 16 H 4.612474 6.006396 4.923443 3.716135 5.566802 17 C 4.227957 4.592025 2.663622 4.639781 5.313559 18 H 4.933079 5.559727 3.707197 4.932462 6.014576 19 H 4.868498 4.763778 2.447697 5.584012 5.927760 11 12 13 14 15 11 O 0.000000 12 S 1.453822 0.000000 13 O 2.619709 1.423501 0.000000 14 C 2.021210 3.060811 4.106912 0.000000 15 H 2.426550 3.734259 4.737621 1.083871 0.000000 16 H 2.147790 3.052235 4.319120 1.085487 1.815048 17 C 2.913593 2.400000 3.094239 2.882876 3.950120 18 H 2.792129 2.579157 3.645572 2.689536 3.715679 19 H 3.754709 2.881349 3.253102 3.961252 5.023101 16 17 18 19 16 H 0.000000 17 C 2.689137 0.000000 18 H 2.101581 1.081507 0.000000 19 H 3.718716 1.080987 1.799256 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 2.550667 -1.116487 -0.262802 2 6 0 1.485777 -1.392504 0.527146 3 6 0 0.515311 -0.362659 0.890552 4 6 0 0.734204 0.982292 0.371810 5 6 0 1.880139 1.206505 -0.500111 6 6 0 2.755198 0.214979 -0.793168 7 1 0 3.278898 -1.883709 -0.525748 8 1 0 1.317168 -2.393393 0.922555 9 1 0 2.010585 2.212926 -0.898653 10 1 0 3.620520 0.382433 -1.430276 11 8 0 -1.761453 1.132393 -0.394582 12 16 0 -2.066868 -0.286196 -0.305559 13 8 0 -1.813708 -1.357098 -1.208573 14 6 0 -0.196349 1.973112 0.569228 15 1 0 -0.162501 2.909063 0.023676 16 1 0 -0.908711 1.973399 1.388265 17 6 0 -0.629062 -0.694830 1.572134 18 1 0 -1.226660 0.026445 2.112779 19 1 0 -0.833416 -1.712840 1.872847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6510637 0.8066340 0.6929804 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 341.0632829319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.503890748615E-02 A.U. after 22 cycles NFock= 21 Conv=0.86D-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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=5.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.92D-05 Max=7.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.97D-05 Max=2.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.60D-06 Max=1.05D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.26D-06 Max=2.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=5.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.36D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.78D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=4.98D-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 -- -1.16935 -1.09748 -1.08465 -1.01369 -0.98722 Alpha occ. eigenvalues -- -0.90080 -0.84427 -0.77132 -0.74922 -0.71339 Alpha occ. eigenvalues -- -0.63127 -0.60906 -0.58922 -0.56725 -0.54528 Alpha occ. eigenvalues -- -0.53561 -0.52497 -0.51750 -0.50972 -0.49451 Alpha occ. eigenvalues -- -0.47815 -0.45327 -0.44360 -0.43193 -0.42705 Alpha occ. eigenvalues -- -0.39731 -0.37542 -0.34278 -0.30866 Alpha virt. eigenvalues -- -0.03075 -0.01320 0.01987 0.03322 0.04562 Alpha virt. eigenvalues -- 0.09471 0.10329 0.14375 0.14565 0.16207 Alpha virt. eigenvalues -- 0.17197 0.18432 0.18907 0.19554 0.20859 Alpha virt. eigenvalues -- 0.20981 0.21288 0.21592 0.21682 0.22533 Alpha virt. eigenvalues -- 0.22754 0.22902 0.23622 0.28117 0.29088 Alpha virt. eigenvalues -- 0.29638 0.30256 0.33259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058759 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.244584 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.805309 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163237 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.073258 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.214433 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 0.858550 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839396 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858326 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847025 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.631713 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.819525 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.608010 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.080923 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853825 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852326 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.532967 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829698 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828136 Mulliken charges: 1 1 C -0.058759 2 C -0.244584 3 C 0.194691 4 C -0.163237 5 C -0.073258 6 C -0.214433 7 H 0.141450 8 H 0.160604 9 H 0.141674 10 H 0.152975 11 O -0.631713 12 S 1.180475 13 O -0.608010 14 C -0.080923 15 H 0.146175 16 H 0.147674 17 C -0.532967 18 H 0.170302 19 H 0.171864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082690 2 C -0.083980 3 C 0.194691 4 C -0.163237 5 C 0.068417 6 C -0.061458 11 O -0.631713 12 S 1.180475 13 O -0.608010 14 C 0.212927 17 C -0.190802 APT charges: 1 1 C -0.058759 2 C -0.244584 3 C 0.194691 4 C -0.163237 5 C -0.073258 6 C -0.214433 7 H 0.141450 8 H 0.160604 9 H 0.141674 10 H 0.152975 11 O -0.631713 12 S 1.180475 13 O -0.608010 14 C -0.080923 15 H 0.146175 16 H 0.147674 17 C -0.532967 18 H 0.170302 19 H 0.171864 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.082690 2 C -0.083980 3 C 0.194691 4 C -0.163237 5 C 0.068417 6 C -0.061458 11 O -0.631713 12 S 1.180475 13 O -0.608010 14 C 0.212927 17 C -0.190802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0447 Y= 1.4707 Z= 2.2681 Tot= 2.7035 N-N= 3.410632829319D+02 E-N=-6.107108323709D+02 KE=-3.439792415092D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.328 -4.760 122.731 -18.810 2.128 53.533 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 -0.000004396 -0.000001070 0.000017476 2 6 0.000003077 0.000029176 -0.000012041 3 6 0.000006640 0.000042451 -0.000047680 4 6 0.000018711 -0.000043950 -0.000009051 5 6 -0.000015090 -0.000025088 0.000028644 6 6 -0.000008137 0.000003384 -0.000010571 7 1 -0.000002698 -0.000000174 -0.000005320 8 1 -0.000007226 -0.000002144 -0.000001065 9 1 -0.000001499 0.000006246 0.000005653 10 1 0.000001824 -0.000000081 0.000006468 11 8 -0.000455468 -0.000172669 -0.000328453 12 16 0.002701370 -0.000891612 0.003468244 13 8 -0.000017702 0.000066001 0.000037634 14 6 0.000491552 0.000213505 0.000349155 15 1 -0.000054295 0.000002670 -0.000017861 16 1 0.000033758 0.000018185 -0.000020694 17 6 -0.002709136 0.000754515 -0.003482593 18 1 0.000007224 0.000003781 0.000004337 19 1 0.000011490 -0.000003124 0.000017716 ------------------------------------------------------------------- Cartesian Forces: Max 0.003482593 RMS 0.000847434 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 0.009902148 RMS 0.002196691 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 --- -0.06482 0.00653 0.00803 0.00880 0.01100 Eigenvalues --- 0.01610 0.01678 0.01976 0.02263 0.02310 Eigenvalues --- 0.02504 0.02688 0.02883 0.03042 0.03304 Eigenvalues --- 0.03607 0.06346 0.07437 0.07909 0.08560 Eigenvalues --- 0.09429 0.10304 0.10797 0.10942 0.11155 Eigenvalues --- 0.11257 0.13713 0.14818 0.14970 0.16479 Eigenvalues --- 0.19056 0.21502 0.24536 0.26260 0.26349 Eigenvalues --- 0.26799 0.27191 0.27475 0.27962 0.28059 Eigenvalues --- 0.29517 0.40427 0.41342 0.43061 0.45933 Eigenvalues --- 0.48858 0.57281 0.63992 0.66978 0.70573 Eigenvalues --- 0.80899 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D30 D17 1 -0.66782 -0.30075 0.28813 0.24383 -0.23162 R13 R15 R7 A21 R9 1 0.18851 -0.16710 0.15065 -0.14027 0.12619 RFO step: Lambda0=7.939861387D-04 Lambda=-1.58109626D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03596395 RMS(Int)= 0.00058396 Iteration 2 RMS(Cart)= 0.00087233 RMS(Int)= 0.00017203 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00017203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55930 0.00025 0.00000 -0.00074 -0.00074 2.55856 R2 2.73581 0.00046 0.00000 0.00194 0.00194 2.73775 R3 2.05979 0.00000 0.00000 0.00023 0.00023 2.06002 R4 2.76084 -0.00021 0.00000 -0.00050 -0.00050 2.76035 R5 2.05846 0.00000 0.00000 0.00062 0.00062 2.05909 R6 2.75531 -0.00206 0.00000 0.00483 0.00483 2.76014 R7 2.59415 0.00034 0.00000 0.00270 0.00270 2.59685 R8 2.75387 -0.00030 0.00000 0.00516 0.00516 2.75904 R9 2.59562 -0.00188 0.00000 -0.01091 -0.01091 2.58471 R10 2.55968 0.00020 0.00000 -0.00206 -0.00206 2.55761 R11 2.06035 0.00000 0.00000 0.00017 0.00017 2.06052 R12 2.05514 0.00000 0.00000 0.00059 0.00059 2.05574 R13 2.74733 0.00046 0.00000 -0.00478 -0.00478 2.74254 R14 3.81953 -0.00231 0.00000 0.15874 0.15873 3.97826 R15 4.05874 -0.00040 0.00000 0.02261 0.02255 4.08129 R16 2.69003 -0.00008 0.00000 0.00461 0.00461 2.69464 R17 2.04822 0.00001 0.00000 -0.00155 -0.00155 2.04667 R18 2.05127 -0.00022 0.00000 -0.00229 -0.00216 2.04912 R19 2.04375 0.00000 0.00000 0.00429 0.00429 2.04804 R20 2.04277 0.00001 0.00000 0.00311 0.00311 2.04588 A1 2.10854 0.00004 0.00000 0.00003 0.00002 2.10857 A2 2.12067 -0.00002 0.00000 0.00041 0.00041 2.12108 A3 2.05396 -0.00002 0.00000 -0.00043 -0.00043 2.05353 A4 2.12201 -0.00058 0.00000 0.00049 0.00049 2.12251 A5 2.11847 0.00030 0.00000 -0.00032 -0.00032 2.11815 A6 2.04270 0.00028 0.00000 -0.00017 -0.00017 2.04253 A7 2.05105 0.00040 0.00000 0.00098 0.00097 2.05202 A8 2.10212 0.00202 0.00000 -0.00029 -0.00029 2.10183 A9 2.12351 -0.00258 0.00000 -0.00112 -0.00112 2.12239 A10 2.06331 0.00084 0.00000 -0.00282 -0.00282 2.06049 A11 2.10896 -0.00502 0.00000 0.00416 0.00416 2.11312 A12 2.10336 0.00403 0.00000 -0.00070 -0.00070 2.10266 A13 2.12331 -0.00074 0.00000 0.00063 0.00063 2.12394 A14 2.04296 0.00036 0.00000 -0.00182 -0.00182 2.04114 A15 2.11685 0.00037 0.00000 0.00120 0.00120 2.11806 A16 2.09751 -0.00001 0.00000 0.00083 0.00082 2.09833 A17 2.05854 0.00000 0.00000 -0.00111 -0.00110 2.05744 A18 2.12711 0.00001 0.00000 0.00028 0.00028 2.12739 A19 2.14045 -0.00735 0.00000 -0.02080 -0.02129 2.11916 A20 1.99836 -0.00523 0.00000 -0.00999 -0.00934 1.98903 A21 2.28878 -0.00003 0.00000 -0.01138 -0.01138 2.27739 A22 1.72745 -0.00990 0.00000 -0.02660 -0.02650 1.70096 A23 2.12870 0.00074 0.00000 0.00470 0.00436 2.13307 A24 2.15705 0.00111 0.00000 0.00916 0.00830 2.16535 A25 1.71464 0.00746 0.00000 0.03163 0.03170 1.74634 A26 1.98237 -0.00140 0.00000 -0.00357 -0.00417 1.97820 A27 2.15012 -0.00001 0.00000 -0.00656 -0.00682 2.14330 A28 2.12185 0.00000 0.00000 -0.00351 -0.00377 2.11808 A29 1.96551 0.00000 0.00000 -0.00183 -0.00210 1.96340 D1 -0.01495 -0.00048 0.00000 0.00022 0.00022 -0.01473 D2 3.13015 -0.00094 0.00000 -0.00162 -0.00162 3.12854 D3 3.13175 0.00010 0.00000 0.00055 0.00054 3.13229 D4 -0.00633 -0.00036 0.00000 -0.00129 -0.00129 -0.00762 D5 0.00329 0.00038 0.00000 -0.00102 -0.00102 0.00227 D6 -3.13146 0.00046 0.00000 -0.00049 -0.00049 -3.13196 D7 3.13997 -0.00018 0.00000 -0.00133 -0.00133 3.13863 D8 0.00521 -0.00010 0.00000 -0.00080 -0.00080 0.00441 D9 -0.00127 -0.00029 0.00000 0.00286 0.00287 0.00159 D10 3.02007 -0.00194 0.00000 -0.00121 -0.00121 3.01886 D11 3.13696 0.00015 0.00000 0.00462 0.00462 3.14158 D12 -0.12488 -0.00150 0.00000 0.00055 0.00055 -0.12433 D13 0.02774 0.00114 0.00000 -0.00513 -0.00513 0.02262 D14 3.03828 0.00022 0.00000 0.00041 0.00041 3.03869 D15 -2.99204 0.00247 0.00000 -0.00107 -0.00106 -2.99310 D16 0.01850 0.00155 0.00000 0.00447 0.00447 0.02298 D17 2.81842 0.00074 0.00000 -0.01978 -0.01974 2.79868 D18 0.02087 0.00077 0.00000 0.02397 0.02393 0.04479 D19 -0.44850 -0.00075 0.00000 -0.02388 -0.02384 -0.47234 D20 3.03713 -0.00073 0.00000 0.01987 0.01983 3.05696 D21 -0.04029 -0.00126 0.00000 0.00457 0.00456 -0.03573 D22 3.11370 -0.00082 0.00000 0.00314 0.00314 3.11683 D23 -3.05126 0.00036 0.00000 -0.00133 -0.00132 -3.05259 D24 0.10272 0.00080 0.00000 -0.00276 -0.00275 0.09998 D25 -1.06591 0.00633 0.00000 0.03341 0.03339 -1.03252 D26 -2.90972 0.00379 0.00000 0.01144 0.01147 -2.89824 D27 0.42953 0.00103 0.00000 -0.05499 -0.05501 0.37452 D28 1.94162 0.00513 0.00000 0.03893 0.03891 1.98054 D29 0.09781 0.00259 0.00000 0.01696 0.01700 0.11481 D30 -2.84612 -0.00017 0.00000 -0.04948 -0.04949 -2.89561 D31 0.02489 0.00049 0.00000 -0.00141 -0.00141 0.02348 D32 -3.12381 0.00041 0.00000 -0.00197 -0.00197 -3.12578 D33 -3.12962 0.00003 0.00000 0.00005 0.00006 -3.12956 D34 0.00486 -0.00005 0.00000 -0.00050 -0.00050 0.00436 D35 -1.76580 -0.00066 0.00000 -0.01612 -0.01638 -1.78218 D36 -2.34215 0.00064 0.00000 -0.00368 -0.00341 -2.34556 D37 0.69865 -0.00011 0.00000 -0.00255 -0.00206 0.69660 D38 2.86921 0.00002 0.00000 0.00404 0.00379 2.87301 Item Value Threshold Converged? Maximum Force 0.009902 0.000450 NO RMS Force 0.002197 0.000300 NO Maximum Displacement 0.120468 0.001800 NO RMS Displacement 0.036514 0.001200 NO Predicted change in Energy=-4.103598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.539414 -1.115449 -0.275196 2 6 0 1.467074 -1.388314 0.505038 3 6 0 0.507213 -0.351924 0.876847 4 6 0 0.742312 0.999084 0.373984 5 6 0 1.900229 1.219320 -0.487631 6 6 0 2.763742 0.221128 -0.787189 7 1 0 3.259587 -1.888111 -0.544820 8 1 0 1.283167 -2.392845 0.884998 9 1 0 2.045152 2.229348 -0.872039 10 1 0 3.635448 0.384998 -1.417022 11 8 0 -1.797958 1.079824 -0.394563 12 16 0 -2.056990 -0.341664 -0.258475 13 8 0 -1.791027 -1.420847 -1.151746 14 6 0 -0.170988 1.996803 0.577042 15 1 0 -0.131705 2.934358 0.036257 16 1 0 -0.921010 1.983550 1.360047 17 6 0 -0.646568 -0.680163 1.547260 18 1 0 -1.225715 0.043840 2.108492 19 1 0 -0.851638 -1.699107 1.850234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353931 0.000000 3 C 2.457643 1.460712 0.000000 4 C 2.849957 2.498424 1.460604 0.000000 5 C 2.429986 2.823609 2.504216 1.460019 0.000000 6 C 1.448757 2.437519 2.861699 2.457583 1.353431 7 H 1.090116 2.136610 3.457827 3.939133 3.392234 8 H 2.134466 1.089622 2.183467 3.472584 3.913134 9 H 3.433393 3.913821 3.476610 2.182548 1.090380 10 H 2.180917 3.397174 3.948511 3.457605 2.137953 11 O 4.862742 4.190635 2.996698 2.655213 3.701987 12 S 4.661110 3.754658 2.804318 3.167602 4.260137 13 O 4.428806 3.655300 3.246490 3.821220 4.586600 14 C 4.214107 3.761310 2.462998 1.367770 2.455188 15 H 4.861360 4.632639 3.451733 2.150175 2.710087 16 H 4.924667 4.219414 2.779882 2.169824 3.457940 17 C 3.696119 2.460730 1.374193 2.474962 3.772929 18 H 4.604575 3.445757 2.162549 2.791798 4.230028 19 H 4.044421 2.698624 2.146826 3.464134 4.642801 6 7 8 9 10 6 C 0.000000 7 H 2.180251 0.000000 8 H 3.438192 2.491059 0.000000 9 H 2.134601 4.305275 5.003246 0.000000 10 H 1.087848 2.463540 4.306847 2.495531 0.000000 11 O 4.658392 5.866001 4.815603 4.039663 5.572261 12 S 4.882185 5.544320 4.083077 4.879973 5.854410 13 O 4.855399 5.108365 3.813630 5.302681 5.725214 14 C 3.691448 5.302827 4.634481 2.658042 4.589461 15 H 4.052566 5.924080 5.576856 2.461858 4.775217 16 H 4.614559 6.007967 4.923099 3.720315 5.570349 17 C 4.229916 4.592819 2.663784 4.643665 5.315750 18 H 4.932764 5.557916 3.705247 4.935441 6.014693 19 H 4.869730 4.761741 2.443428 5.588821 5.928945 11 12 13 14 15 11 O 0.000000 12 S 1.451292 0.000000 13 O 2.612801 1.425940 0.000000 14 C 2.105206 3.118256 4.158553 0.000000 15 H 2.530079 3.811288 4.809627 1.083052 0.000000 16 H 2.159725 3.052325 4.319254 1.084346 1.810928 17 C 2.862504 2.316150 3.023745 2.886806 3.951326 18 H 2.768755 2.538141 3.618568 2.696638 3.721037 19 H 3.695551 2.782477 3.157811 3.967878 5.027706 16 17 18 19 16 H 0.000000 17 C 2.684350 0.000000 18 H 2.101307 1.083776 0.000000 19 H 3.715786 1.082633 1.801248 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 2.511475 -1.174750 -0.227293 2 6 0 1.422183 -1.402100 0.543996 3 6 0 0.485727 -0.332794 0.880618 4 6 0 0.763471 1.000290 0.352311 5 6 0 1.937945 1.171009 -0.498055 6 6 0 2.778185 0.144000 -0.764565 7 1 0 3.214099 -1.971908 -0.470624 8 1 0 1.206493 -2.392931 0.942751 9 1 0 2.114873 2.168272 -0.901900 10 1 0 3.662059 0.271001 -1.385895 11 8 0 -1.763548 1.131744 -0.452083 12 16 0 -2.062353 -0.279089 -0.289256 13 8 0 -1.813878 -1.384044 -1.155650 14 6 0 -0.125296 2.026057 0.521688 15 1 0 -0.053878 2.950307 -0.038369 16 1 0 -0.885487 2.049675 1.294578 17 6 0 -0.685033 -0.615703 1.542200 18 1 0 -1.251777 0.135399 2.079990 19 1 0 -0.921265 -1.622046 1.864013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6581563 0.8126879 0.6896889 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 341.1736064895 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: "H:\Transition State\Opt to TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.014719 0.003680 0.009211 Ang= 2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539751164530E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-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 0.000098761 0.000134715 -0.000104575 2 6 -0.000162495 0.000093828 0.000138742 3 6 0.000816260 0.000239871 -0.000223170 4 6 0.000650822 -0.000732999 -0.000130055 5 6 -0.000171244 0.000066841 0.000196278 6 6 0.000068398 -0.000192488 0.000004254 7 1 -0.000002914 -0.000002645 -0.000000548 8 1 -0.000003686 -0.000004908 -0.000010986 9 1 0.000002812 -0.000002708 0.000000827 10 1 -0.000007515 -0.000000305 -0.000000078 11 8 0.000081481 0.000762249 -0.000115815 12 16 -0.000510180 -0.000428295 -0.000230820 13 8 0.000038357 -0.000126325 -0.000150927 14 6 -0.000889551 0.000105711 -0.000302945 15 1 0.000165641 0.000241631 0.000100771 16 1 0.000047421 0.000012320 0.000183846 17 6 -0.000511920 -0.000108819 0.000069716 18 1 0.000132027 0.000067795 0.000292162 19 1 0.000157525 -0.000125470 0.000283324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889551 RMS 0.000285027 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 0.001705641 RMS 0.000374482 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 --- -0.06892 0.00652 0.00803 0.00880 0.01100 Eigenvalues --- 0.01607 0.01696 0.01964 0.02273 0.02308 Eigenvalues --- 0.02629 0.02687 0.02864 0.03043 0.03273 Eigenvalues --- 0.03607 0.06338 0.07477 0.07924 0.08547 Eigenvalues --- 0.09432 0.10304 0.10797 0.10942 0.11155 Eigenvalues --- 0.11256 0.13713 0.14819 0.14974 0.16479 Eigenvalues --- 0.19066 0.21751 0.24581 0.26260 0.26348 Eigenvalues --- 0.26800 0.27186 0.27477 0.27967 0.28059 Eigenvalues --- 0.29527 0.40431 0.41372 0.43095 0.45931 Eigenvalues --- 0.48941 0.57464 0.63992 0.66978 0.70583 Eigenvalues --- 0.81248 Eigenvectors required to have negative eigenvalues: R14 D27 D19 D30 D17 1 -0.68159 0.29193 -0.28514 0.24394 -0.21637 R13 R15 R7 A21 R9 1 0.18574 -0.16765 0.14847 -0.13394 0.12379 RFO step: Lambda0=3.495393869D-06 Lambda=-2.99299526D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00443376 RMS(Int)= 0.00000897 Iteration 2 RMS(Cart)= 0.00001237 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55856 0.00006 0.00000 0.00025 0.00025 2.55881 R2 2.73775 -0.00020 0.00000 -0.00033 -0.00033 2.73743 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76035 -0.00012 0.00000 -0.00035 -0.00035 2.75999 R5 2.05909 0.00000 0.00000 -0.00006 -0.00006 2.05903 R6 2.76014 -0.00001 0.00000 -0.00079 -0.00079 2.75935 R7 2.59685 0.00054 0.00000 0.00034 0.00034 2.59719 R8 2.75904 -0.00013 0.00000 -0.00090 -0.00090 2.75814 R9 2.58471 0.00105 0.00000 0.00165 0.00165 2.58636 R10 2.55761 0.00008 0.00000 0.00038 0.00038 2.55799 R11 2.06052 0.00000 0.00000 -0.00002 -0.00002 2.06050 R12 2.05574 -0.00001 0.00000 -0.00007 -0.00007 2.05566 R13 2.74254 0.00059 0.00000 0.00143 0.00143 2.74397 R14 3.97826 0.00036 0.00000 -0.00863 -0.00864 3.96963 R15 4.08129 0.00007 0.00000 0.00023 0.00024 4.08153 R16 2.69464 0.00020 0.00000 -0.00011 -0.00011 2.69452 R17 2.04667 0.00016 0.00000 0.00044 0.00044 2.04712 R18 2.04912 0.00011 0.00000 0.00050 0.00050 2.04961 R19 2.04804 0.00013 0.00000 -0.00011 -0.00011 2.04793 R20 2.04588 0.00017 0.00000 0.00016 0.00016 2.04604 A1 2.10857 -0.00004 0.00000 0.00007 0.00007 2.10863 A2 2.12108 0.00002 0.00000 -0.00015 -0.00015 2.12092 A3 2.05353 0.00002 0.00000 0.00008 0.00008 2.05361 A4 2.12251 0.00006 0.00000 -0.00024 -0.00024 2.12226 A5 2.11815 -0.00004 0.00000 0.00000 0.00000 2.11815 A6 2.04253 -0.00003 0.00000 0.00024 0.00024 2.04277 A7 2.05202 0.00000 0.00000 0.00004 0.00004 2.05206 A8 2.10183 -0.00022 0.00000 0.00057 0.00057 2.10240 A9 2.12239 0.00025 0.00000 -0.00050 -0.00050 2.12189 A10 2.06049 -0.00008 0.00000 0.00052 0.00052 2.06101 A11 2.11312 0.00063 0.00000 -0.00092 -0.00092 2.11220 A12 2.10266 -0.00053 0.00000 0.00064 0.00063 2.10330 A13 2.12394 0.00010 0.00000 -0.00026 -0.00026 2.12368 A14 2.04114 -0.00005 0.00000 0.00036 0.00036 2.04150 A15 2.11806 -0.00005 0.00000 -0.00010 -0.00010 2.11796 A16 2.09833 -0.00004 0.00000 -0.00009 -0.00009 2.09825 A17 2.05744 0.00002 0.00000 0.00018 0.00018 2.05761 A18 2.12739 0.00002 0.00000 -0.00009 -0.00009 2.12730 A19 2.11916 0.00099 0.00000 -0.00111 -0.00111 2.11805 A20 1.98903 0.00065 0.00000 -0.00270 -0.00269 1.98633 A21 2.27739 -0.00009 0.00000 -0.00052 -0.00052 2.27688 A22 1.70096 0.00171 0.00000 0.00407 0.00407 1.70503 A23 2.13307 -0.00010 0.00000 0.00012 0.00011 2.13318 A24 2.16535 -0.00021 0.00000 -0.00155 -0.00157 2.16379 A25 1.74634 -0.00111 0.00000 0.00024 0.00024 1.74658 A26 1.97820 0.00023 0.00000 0.00037 0.00035 1.97855 A27 2.14330 -0.00010 0.00000 -0.00026 -0.00027 2.14303 A28 2.11808 -0.00009 0.00000 -0.00042 -0.00042 2.11766 A29 1.96340 0.00003 0.00000 -0.00044 -0.00044 1.96296 D1 -0.01473 0.00009 0.00000 -0.00001 -0.00001 -0.01474 D2 3.12854 0.00015 0.00000 -0.00021 -0.00021 3.12832 D3 3.13229 -0.00001 0.00000 -0.00002 -0.00002 3.13228 D4 -0.00762 0.00006 0.00000 -0.00022 -0.00022 -0.00785 D5 0.00227 -0.00007 0.00000 -0.00062 -0.00062 0.00164 D6 -3.13196 -0.00008 0.00000 -0.00061 -0.00061 -3.13257 D7 3.13863 0.00003 0.00000 -0.00062 -0.00061 3.13802 D8 0.00441 0.00001 0.00000 -0.00060 -0.00060 0.00381 D9 0.00159 0.00005 0.00000 0.00126 0.00126 0.00285 D10 3.01886 0.00032 0.00000 0.00218 0.00218 3.02104 D11 3.14158 -0.00002 0.00000 0.00146 0.00146 -3.14015 D12 -0.12433 0.00026 0.00000 0.00238 0.00238 -0.12196 D13 0.02262 -0.00020 0.00000 -0.00185 -0.00185 0.02077 D14 3.03869 0.00000 0.00000 0.00040 0.00040 3.03909 D15 -2.99310 -0.00044 0.00000 -0.00286 -0.00286 -2.99596 D16 0.02298 -0.00024 0.00000 -0.00062 -0.00062 0.02236 D17 2.79868 -0.00039 0.00000 -0.00073 -0.00073 2.79795 D18 0.04479 0.00013 0.00000 0.00294 0.00294 0.04774 D19 -0.47234 -0.00013 0.00000 0.00027 0.00027 -0.47206 D20 3.05696 0.00040 0.00000 0.00395 0.00395 3.06091 D21 -0.03573 0.00022 0.00000 0.00131 0.00131 -0.03442 D22 3.11683 0.00014 0.00000 0.00109 0.00109 3.11793 D23 -3.05259 -0.00006 0.00000 -0.00081 -0.00081 -3.05340 D24 0.09998 -0.00014 0.00000 -0.00102 -0.00102 0.09895 D25 -1.03252 -0.00101 0.00000 -0.00485 -0.00485 -1.03737 D26 -2.89824 -0.00081 0.00000 -0.00803 -0.00803 -2.90627 D27 0.37452 -0.00005 0.00000 0.00251 0.00251 0.37703 D28 1.98054 -0.00077 0.00000 -0.00256 -0.00256 1.97798 D29 0.11481 -0.00057 0.00000 -0.00574 -0.00574 0.10907 D30 -2.89561 0.00019 0.00000 0.00480 0.00480 -2.89081 D31 0.02348 -0.00009 0.00000 -0.00006 -0.00006 0.02342 D32 -3.12578 -0.00008 0.00000 -0.00008 -0.00008 -3.12586 D33 -3.12956 -0.00001 0.00000 0.00016 0.00016 -3.12940 D34 0.00436 0.00001 0.00000 0.00015 0.00015 0.00451 D35 -1.78218 0.00007 0.00000 0.00066 0.00066 -1.78151 D36 -2.34556 -0.00009 0.00000 0.00103 0.00103 -2.34453 D37 0.69660 -0.00009 0.00000 0.00120 0.00120 0.69780 D38 2.87301 0.00001 0.00000 0.00264 0.00264 2.87565 Item Value Threshold Converged? Maximum Force 0.001706 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.014905 0.001800 NO RMS Displacement 0.004428 0.001200 NO Predicted change in Energy=-1.321620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541167 -1.115656 -0.274024 2 6 0 1.468954 -1.389114 0.506405 3 6 0 0.508253 -0.353373 0.877123 4 6 0 0.741238 0.996682 0.371940 5 6 0 1.898993 1.218035 -0.488803 6 6 0 2.764147 0.220584 -0.786998 7 1 0 3.262114 -1.887848 -0.542907 8 1 0 1.285999 -2.393568 0.886941 9 1 0 2.042837 2.227851 -0.874136 10 1 0 3.635984 0.385157 -1.416398 11 8 0 -1.799400 1.085453 -0.397915 12 16 0 -2.061547 -0.336461 -0.264195 13 8 0 -1.796166 -1.414343 -1.159111 14 6 0 -0.174243 1.993566 0.575158 15 1 0 -0.133268 2.933627 0.038393 16 1 0 -0.921337 1.979384 1.361304 17 6 0 -0.644472 -0.680997 1.550023 18 1 0 -1.222967 0.043945 2.110599 19 1 0 -0.846548 -1.699091 1.858122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354065 0.000000 3 C 2.457429 1.460526 0.000000 4 C 2.849383 2.497934 1.460185 0.000000 5 C 2.429944 2.823579 2.503844 1.459546 0.000000 6 C 1.448585 2.437528 2.861430 2.457158 1.353632 7 H 1.090112 2.136637 3.457579 3.938563 3.392276 8 H 2.134561 1.089591 2.183434 3.472144 3.913069 9 H 3.433293 3.913780 3.476287 2.182348 1.090367 10 H 2.180844 3.397239 3.948211 3.457119 2.138050 11 O 4.868342 4.198024 3.003532 2.656199 3.701885 12 S 4.668214 3.763820 2.811898 3.168208 4.260609 13 O 4.436784 3.665459 3.253038 3.820416 4.586167 14 C 4.214477 3.761296 2.462744 1.368642 2.455966 15 H 4.862807 4.633815 3.452446 2.151225 2.711324 16 H 4.923667 4.217952 2.778473 2.169953 3.457862 17 C 3.696535 2.461125 1.374375 2.474404 3.772578 18 H 4.604325 3.445800 2.162510 2.790832 4.228713 19 H 4.045128 2.699031 2.146812 3.463667 4.642809 6 7 8 9 10 6 C 0.000000 7 H 2.180147 0.000000 8 H 3.438137 2.491034 0.000000 9 H 2.134713 4.305268 5.003170 0.000000 10 H 1.087810 2.463599 4.306869 2.495534 0.000000 11 O 4.661045 5.872007 4.824327 4.036662 5.574148 12 S 4.885790 5.552104 4.094248 4.877878 5.857489 13 O 4.858797 5.117628 3.826872 5.299503 5.728233 14 C 3.692298 5.303206 4.634270 2.659094 4.590327 15 H 4.054242 5.925635 5.577935 2.462977 4.776858 16 H 4.614256 6.006893 4.921388 3.720921 5.570131 17 C 4.230035 4.593285 2.664451 4.643228 5.315886 18 H 4.931972 5.557776 3.705904 4.933920 6.013780 19 H 4.870208 4.762528 2.444023 5.588796 5.929559 11 12 13 14 15 11 O 0.000000 12 S 1.452048 0.000000 13 O 2.613123 1.425880 0.000000 14 C 2.100636 3.113753 4.153573 0.000000 15 H 2.526283 3.808320 4.806672 1.083287 0.000000 16 H 2.159851 3.050486 4.316851 1.084609 1.811554 17 C 2.872048 2.327701 3.033744 2.885266 3.951184 18 H 2.776626 2.547072 3.625765 2.694146 3.719106 19 H 3.708276 2.799502 3.175933 3.966573 5.028146 16 17 18 19 16 H 0.000000 17 C 2.681397 0.000000 18 H 2.097223 1.083717 0.000000 19 H 3.712626 1.082717 1.801003 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 2.517172 -1.168645 -0.232120 2 6 0 1.430201 -1.401436 0.541053 3 6 0 0.490607 -0.336193 0.880990 4 6 0 0.761440 0.997947 0.352919 5 6 0 1.933555 1.175074 -0.498577 6 6 0 2.777758 0.151774 -0.767831 7 1 0 3.222299 -1.962800 -0.478002 8 1 0 1.219039 -2.393731 0.938506 9 1 0 2.105801 2.173565 -0.901376 10 1 0 3.660151 0.283406 -1.390233 11 8 0 -1.767729 1.132221 -0.447497 12 16 0 -2.065360 -0.280216 -0.289765 13 8 0 -1.816096 -1.381162 -1.160925 14 6 0 -0.132043 2.020045 0.526654 15 1 0 -0.062639 2.948339 -0.027389 16 1 0 -0.887850 2.038791 1.304330 17 6 0 -0.676965 -0.623284 1.546769 18 1 0 -1.244027 0.125881 2.086802 19 1 0 -0.906774 -1.630155 1.871844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573621 0.8106362 0.6890662 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 341.0626417939 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: "H:\Transition State\Opt to TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001525 -0.000649 -0.000986 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540776467869E-02 A.U. after 14 cycles NFock= 13 Conv=0.77D-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 -0.000008385 -0.000008711 0.000008116 2 6 0.000012454 -0.000012393 -0.000015684 3 6 -0.000110179 -0.000022553 -0.000003938 4 6 -0.000007177 0.000078429 0.000027888 5 6 0.000006949 -0.000009100 -0.000010682 6 6 -0.000004676 0.000012886 -0.000000359 7 1 0.000000234 0.000000075 0.000000399 8 1 0.000000958 0.000001244 0.000002310 9 1 0.000000381 -0.000000233 -0.000000465 10 1 0.000000190 0.000000425 0.000000192 11 8 0.000034651 -0.000072224 0.000061454 12 16 0.000110361 0.000005138 0.000103252 13 8 -0.000002102 0.000017373 0.000029195 14 6 -0.000032027 -0.000019473 -0.000016172 15 1 0.000020002 -0.000016269 -0.000012795 16 1 0.000012199 0.000003869 -0.000009659 17 6 0.000040673 0.000037030 -0.000046115 18 1 -0.000029662 -0.000023936 -0.000053139 19 1 -0.000044843 0.000028422 -0.000063798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110361 RMS 0.000036066 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 0.000477319 RMS 0.000104803 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 --- -0.08211 0.00546 0.00804 0.00871 0.01101 Eigenvalues --- 0.01557 0.01679 0.01924 0.02248 0.02288 Eigenvalues --- 0.02479 0.02703 0.02859 0.03039 0.03224 Eigenvalues --- 0.03551 0.06309 0.07659 0.07962 0.08549 Eigenvalues --- 0.09506 0.10304 0.10797 0.10942 0.11155 Eigenvalues --- 0.11256 0.13712 0.14819 0.14990 0.16481 Eigenvalues --- 0.19117 0.22770 0.24989 0.26260 0.26352 Eigenvalues --- 0.26811 0.27187 0.27485 0.28017 0.28064 Eigenvalues --- 0.29613 0.40453 0.41491 0.43272 0.45929 Eigenvalues --- 0.49268 0.58345 0.63992 0.66981 0.70628 Eigenvalues --- 0.82951 Eigenvectors required to have negative eigenvalues: R14 D27 D30 D19 D17 1 -0.69617 0.28661 0.26247 -0.24819 -0.18764 R13 R15 R7 A20 A21 1 0.18625 -0.14928 0.14435 -0.13580 -0.12681 RFO step: Lambda0=1.127743996D-06 Lambda=-2.08327838D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112295 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55881 0.00000 0.00000 -0.00007 -0.00007 2.55875 R2 2.73743 0.00003 0.00000 0.00008 0.00008 2.73751 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.75999 0.00001 0.00000 0.00009 0.00009 2.76009 R5 2.05903 0.00000 0.00000 0.00002 0.00002 2.05904 R6 2.75935 -0.00006 0.00000 0.00024 0.00024 2.75959 R7 2.59719 -0.00006 0.00000 -0.00013 -0.00013 2.59706 R8 2.75814 0.00000 0.00000 0.00019 0.00019 2.75833 R9 2.58636 -0.00013 0.00000 -0.00033 -0.00033 2.58602 R10 2.55799 0.00000 0.00000 -0.00009 -0.00009 2.55791 R11 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05566 0.00000 0.00000 0.00001 0.00001 2.05568 R13 2.74397 -0.00003 0.00000 -0.00037 -0.00037 2.74360 R14 3.96963 -0.00014 0.00000 0.00379 0.00379 3.97342 R15 4.08153 -0.00004 0.00000 0.00006 0.00006 4.08159 R16 2.69452 -0.00003 0.00000 0.00000 0.00000 2.69452 R17 2.04712 -0.00001 0.00000 -0.00002 -0.00002 2.04709 R18 2.04961 -0.00002 0.00000 -0.00012 -0.00012 2.04949 R19 2.04793 -0.00003 0.00000 0.00002 0.00002 2.04795 R20 2.04604 -0.00004 0.00000 -0.00002 -0.00002 2.04602 A1 2.10863 0.00000 0.00000 -0.00002 -0.00002 2.10862 A2 2.12092 0.00000 0.00000 0.00003 0.00003 2.12096 A3 2.05361 0.00000 0.00000 -0.00002 -0.00002 2.05360 A4 2.12226 -0.00002 0.00000 0.00006 0.00006 2.12232 A5 2.11815 0.00001 0.00000 0.00000 0.00000 2.11814 A6 2.04277 0.00001 0.00000 -0.00006 -0.00006 2.04272 A7 2.05206 0.00002 0.00000 -0.00001 -0.00001 2.05205 A8 2.10240 0.00008 0.00000 -0.00016 -0.00016 2.10224 A9 2.12189 -0.00010 0.00000 0.00018 0.00018 2.12206 A10 2.06101 0.00003 0.00000 -0.00014 -0.00014 2.06088 A11 2.11220 -0.00021 0.00000 0.00023 0.00023 2.11243 A12 2.10330 0.00018 0.00000 -0.00013 -0.00013 2.10317 A13 2.12368 -0.00003 0.00000 0.00009 0.00009 2.12376 A14 2.04150 0.00002 0.00000 -0.00008 -0.00008 2.04141 A15 2.11796 0.00001 0.00000 0.00000 0.00000 2.11796 A16 2.09825 0.00000 0.00000 0.00002 0.00002 2.09827 A17 2.05761 0.00000 0.00000 -0.00004 -0.00004 2.05758 A18 2.12730 0.00000 0.00000 0.00002 0.00002 2.12732 A19 2.11805 -0.00029 0.00000 0.00021 0.00021 2.11827 A20 1.98633 -0.00020 0.00000 0.00073 0.00073 1.98706 A21 2.27688 0.00002 0.00000 0.00022 0.00022 2.27709 A22 1.70503 -0.00048 0.00000 -0.00073 -0.00073 1.70430 A23 2.13318 0.00000 0.00000 -0.00021 -0.00021 2.13297 A24 2.16379 0.00006 0.00000 0.00036 0.00036 2.16414 A25 1.74658 0.00038 0.00000 0.00112 0.00112 1.74770 A26 1.97855 -0.00005 0.00000 0.00003 0.00003 1.97858 A27 2.14303 0.00003 0.00000 0.00012 0.00012 2.14315 A28 2.11766 0.00003 0.00000 0.00017 0.00017 2.11783 A29 1.96296 -0.00002 0.00000 0.00003 0.00003 1.96299 D1 -0.01474 -0.00003 0.00000 0.00004 0.00004 -0.01469 D2 3.12832 -0.00005 0.00000 0.00012 0.00012 3.12844 D3 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D4 -0.00785 -0.00002 0.00000 0.00008 0.00008 -0.00777 D5 0.00164 0.00002 0.00000 0.00001 0.00001 0.00165 D6 -3.13257 0.00002 0.00000 0.00000 0.00000 -3.13256 D7 3.13802 -0.00001 0.00000 0.00005 0.00005 3.13807 D8 0.00381 0.00000 0.00000 0.00004 0.00004 0.00385 D9 0.00285 -0.00001 0.00000 -0.00003 -0.00003 0.00282 D10 3.02104 -0.00010 0.00000 0.00006 0.00006 3.02111 D11 -3.14015 0.00001 0.00000 -0.00011 -0.00011 -3.14025 D12 -0.12196 -0.00008 0.00000 -0.00001 -0.00001 -0.12196 D13 0.02077 0.00006 0.00000 -0.00004 -0.00004 0.02073 D14 3.03909 0.00000 0.00000 -0.00039 -0.00039 3.03870 D15 -2.99596 0.00013 0.00000 -0.00011 -0.00011 -2.99607 D16 0.02236 0.00007 0.00000 -0.00046 -0.00046 0.02190 D17 2.79795 0.00009 0.00000 0.00042 0.00042 2.79836 D18 0.04774 -0.00003 0.00000 -0.00060 -0.00060 0.04714 D19 -0.47206 0.00001 0.00000 0.00050 0.00050 -0.47156 D20 3.06091 -0.00010 0.00000 -0.00052 -0.00052 3.06040 D21 -0.03442 -0.00006 0.00000 0.00009 0.00009 -0.03433 D22 3.11793 -0.00004 0.00000 0.00007 0.00007 3.11800 D23 -3.05340 0.00002 0.00000 0.00042 0.00042 -3.05298 D24 0.09895 0.00004 0.00000 0.00039 0.00039 0.09935 D25 -1.03737 0.00032 0.00000 0.00153 0.00153 -1.03584 D26 -2.90627 0.00019 0.00000 0.00075 0.00075 -2.90553 D27 0.37703 0.00007 0.00000 -0.00092 -0.00092 0.37611 D28 1.97798 0.00025 0.00000 0.00117 0.00117 1.97915 D29 0.10907 0.00012 0.00000 0.00038 0.00038 0.10946 D30 -2.89081 0.00000 0.00000 -0.00128 -0.00128 -2.89209 D31 0.02342 0.00003 0.00000 -0.00008 -0.00008 0.02334 D32 -3.12586 0.00002 0.00000 -0.00007 -0.00007 -3.12593 D33 -3.12940 0.00000 0.00000 -0.00006 -0.00006 -3.12946 D34 0.00451 0.00000 0.00000 -0.00005 -0.00005 0.00446 D35 -1.78151 -0.00001 0.00000 0.00006 0.00006 -1.78146 D36 -2.34453 0.00003 0.00000 0.00004 0.00004 -2.34449 D37 0.69780 0.00004 0.00000 -0.00056 -0.00056 0.69724 D38 2.87565 0.00000 0.00000 -0.00069 -0.00069 2.87496 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.003888 0.001800 NO RMS Displacement 0.001124 0.001200 YES Predicted change in Energy=-4.777573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540807 -1.115594 -0.274429 2 6 0 1.468464 -1.388938 0.505802 3 6 0 0.508047 -0.353002 0.876904 4 6 0 0.741553 0.997306 0.372273 5 6 0 1.899609 1.218462 -0.488286 6 6 0 2.764340 0.220816 -0.786841 7 1 0 3.261501 -1.887933 -0.543576 8 1 0 1.285146 -2.393462 0.886004 9 1 0 2.043916 2.228394 -0.873155 10 1 0 3.636292 0.385279 -1.416125 11 8 0 -1.800099 1.083719 -0.397359 12 16 0 -2.061369 -0.338088 -0.262942 13 8 0 -1.795922 -1.416401 -1.157322 14 6 0 -0.173507 1.994380 0.575268 15 1 0 -0.132097 2.934221 0.038172 16 1 0 -0.921613 1.980260 1.360361 17 6 0 -0.644670 -0.680713 1.549635 18 1 0 -1.223334 0.044069 2.110266 19 1 0 -0.847326 -1.698945 1.856869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457485 1.460576 0.000000 4 C 2.849542 2.498078 1.460311 0.000000 5 C 2.429957 2.823586 2.503935 1.459646 0.000000 6 C 1.448629 2.437525 2.861499 2.457265 1.353585 7 H 1.090113 2.136626 3.457642 3.938721 3.392270 8 H 2.134535 1.089600 2.183448 3.472279 3.913085 9 H 3.433312 3.913791 3.476378 2.182389 1.090372 10 H 2.180866 3.397224 3.948285 3.457233 2.138024 11 O 4.867809 4.196813 3.002575 2.657028 3.703278 12 S 4.667406 3.762310 2.810938 3.169093 4.261805 13 O 4.435899 3.663734 3.252255 3.821573 4.587707 14 C 4.214431 3.761348 2.462864 1.368465 2.455810 15 H 4.862421 4.633592 3.452403 2.150936 2.710869 16 H 4.923943 4.218322 2.778807 2.169939 3.457908 17 C 3.696431 2.460997 1.374307 2.474579 3.772711 18 H 4.604384 3.445808 2.162528 2.791067 4.229000 19 H 4.045019 2.698957 2.146842 3.463860 4.642916 6 7 8 9 10 6 C 0.000000 7 H 2.180176 0.000000 8 H 3.438150 2.491032 0.000000 9 H 2.134673 4.305262 5.003192 0.000000 10 H 1.087817 2.463595 4.306865 2.495506 0.000000 11 O 4.661588 5.871277 4.822504 4.038950 5.574949 12 S 4.886135 5.551011 4.091919 4.879812 5.858024 13 O 4.859395 5.116302 3.823978 5.301852 5.729047 14 C 3.692129 5.303154 4.634370 2.658883 4.590144 15 H 4.053709 5.925209 5.577777 2.462467 4.776279 16 H 4.614366 6.007191 4.921813 3.720824 5.570219 17 C 4.230039 4.593157 2.664227 4.643416 5.315892 18 H 4.932141 5.557810 3.705785 4.934268 6.013969 19 H 4.870197 4.762385 2.443843 5.588945 5.929528 11 12 13 14 15 11 O 0.000000 12 S 1.451849 0.000000 13 O 2.613075 1.425881 0.000000 14 C 2.102643 3.115610 4.155421 0.000000 15 H 2.529086 3.810613 4.808891 1.083276 0.000000 16 H 2.159885 3.051048 4.317459 1.084544 1.811508 17 C 2.870370 2.325911 3.032199 2.885742 3.951582 18 H 2.775196 2.545675 3.624632 2.694823 3.719858 19 H 3.705744 2.796324 3.172540 3.967012 5.028462 16 17 18 19 16 H 0.000000 17 C 2.682033 0.000000 18 H 2.098149 1.083728 0.000000 19 H 3.713299 1.082709 1.801025 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 2.515841 -1.170591 -0.231204 2 6 0 1.428250 -1.401784 0.541515 3 6 0 0.489769 -0.335279 0.880785 4 6 0 0.762517 0.998521 0.352490 5 6 0 1.935400 1.173835 -0.498496 6 6 0 2.778361 0.149409 -0.767123 7 1 0 3.220093 -1.965684 -0.476566 8 1 0 1.215688 -2.393694 0.939207 9 1 0 2.109153 2.172020 -0.901421 10 1 0 3.661214 0.279729 -1.389162 11 8 0 -1.767309 1.132209 -0.448700 12 16 0 -2.065393 -0.279758 -0.289443 13 8 0 -1.816745 -1.381922 -1.159239 14 6 0 -0.129685 2.021709 0.524997 15 1 0 -0.058810 2.949337 -0.029952 16 1 0 -0.886763 2.041711 1.301314 17 6 0 -0.678299 -0.620975 1.546151 18 1 0 -1.245063 0.128900 2.085535 19 1 0 -0.909705 -1.627566 1.870934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574832 0.8107777 0.6889364 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 341.0651527114 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: "H:\Transition State\Opt to TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000440 0.000084 0.000327 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824867460E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 0.000001436 0.000002315 -0.000000277 2 6 -0.000001679 -0.000000485 0.000000368 3 6 -0.000002725 0.000001156 -0.000004091 4 6 0.000015068 -0.000006246 0.000001826 5 6 -0.000003286 0.000001422 0.000004625 6 6 0.000000890 -0.000003352 -0.000000271 7 1 -0.000000250 -0.000000093 -0.000000208 8 1 -0.000000756 -0.000000156 -0.000001262 9 1 0.000000168 -0.000000175 -0.000000102 10 1 0.000000036 0.000000178 0.000000466 11 8 0.000010050 0.000016862 0.000006524 12 16 0.000010364 -0.000016917 0.000014960 13 8 0.000000495 0.000002044 0.000003359 14 6 -0.000041293 -0.000009425 -0.000022630 15 1 0.000012563 0.000006159 0.000005455 16 1 0.000005432 -0.000000551 0.000005031 17 6 -0.000004589 0.000006768 -0.000006634 18 1 -0.000000628 -0.000002891 -0.000004034 19 1 -0.000001295 0.000003387 -0.000003105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041293 RMS 0.000008544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045177 RMS 0.000011326 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 --- -0.06669 0.00310 0.00799 0.00867 0.01096 Eigenvalues --- 0.01414 0.01703 0.01858 0.02219 0.02281 Eigenvalues --- 0.02437 0.02694 0.02788 0.03039 0.03140 Eigenvalues --- 0.03543 0.06267 0.07664 0.07938 0.08548 Eigenvalues --- 0.09509 0.10303 0.10796 0.10942 0.11155 Eigenvalues --- 0.11257 0.13714 0.14819 0.14983 0.16480 Eigenvalues --- 0.19118 0.22544 0.24861 0.26260 0.26351 Eigenvalues --- 0.26805 0.27183 0.27483 0.28008 0.28062 Eigenvalues --- 0.29548 0.40447 0.41496 0.43243 0.45920 Eigenvalues --- 0.49283 0.58365 0.63992 0.66977 0.70628 Eigenvalues --- 0.83027 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D30 D17 1 0.65272 0.28152 -0.27290 -0.26130 0.22004 R13 D18 R15 R7 A21 1 -0.18575 -0.15867 0.15120 -0.14748 0.14498 RFO step: Lambda0=4.046202130D-08 Lambda=-5.60953106D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058842 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00000 0.00000 -0.00002 -0.00002 2.55873 R2 2.73751 0.00000 0.00000 0.00003 0.00003 2.73754 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76009 0.00000 0.00000 0.00003 0.00003 2.76012 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 -0.00001 0.00000 0.00007 0.00007 2.75966 R7 2.59706 0.00000 0.00000 -0.00008 -0.00008 2.59698 R8 2.75833 0.00000 0.00000 0.00003 0.00003 2.75836 R9 2.58602 0.00000 0.00000 -0.00008 -0.00008 2.58594 R10 2.55791 0.00000 0.00000 -0.00002 -0.00002 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74360 0.00001 0.00000 -0.00008 -0.00008 2.74352 R14 3.97342 -0.00002 0.00000 0.00106 0.00106 3.97448 R15 4.08159 0.00000 0.00000 -0.00006 -0.00006 4.08153 R16 2.69452 0.00000 0.00000 -0.00002 -0.00002 2.69451 R17 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R18 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R19 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R20 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 A1 2.10862 0.00000 0.00000 0.00001 0.00001 2.10863 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05204 A8 2.10224 0.00001 0.00000 0.00000 0.00000 2.10225 A9 2.12206 -0.00001 0.00000 0.00002 0.00002 2.12209 A10 2.06088 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11243 -0.00003 0.00000 -0.00002 -0.00002 2.11241 A12 2.10317 0.00002 0.00000 0.00005 0.00005 2.10321 A13 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09827 0.00000 0.00000 0.00001 0.00001 2.09828 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05756 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11827 -0.00004 0.00000 -0.00019 -0.00019 2.11808 A20 1.98706 -0.00003 0.00000 -0.00027 -0.00027 1.98679 A21 2.27709 0.00000 0.00000 0.00007 0.00007 2.27717 A22 1.70430 -0.00005 0.00000 -0.00008 -0.00008 1.70422 A23 2.13297 0.00000 0.00000 -0.00002 -0.00002 2.13295 A24 2.16414 0.00000 0.00000 0.00001 0.00001 2.16415 A25 1.74770 0.00004 0.00000 0.00085 0.00085 1.74855 A26 1.97858 0.00000 0.00000 -0.00002 -0.00002 1.97856 A27 2.14315 0.00000 0.00000 0.00005 0.00005 2.14321 A28 2.11783 0.00000 0.00000 0.00006 0.00006 2.11789 A29 1.96299 0.00000 0.00000 -0.00002 -0.00002 1.96297 D1 -0.01469 0.00000 0.00000 -0.00009 -0.00009 -0.01479 D2 3.12844 0.00000 0.00000 -0.00017 -0.00017 3.12827 D3 3.13228 0.00000 0.00000 -0.00002 -0.00002 3.13226 D4 -0.00777 0.00000 0.00000 -0.00010 -0.00010 -0.00787 D5 0.00165 0.00000 0.00000 -0.00024 -0.00024 0.00142 D6 -3.13256 0.00000 0.00000 -0.00022 -0.00022 -3.13278 D7 3.13807 0.00000 0.00000 -0.00031 -0.00031 3.13776 D8 0.00385 0.00000 0.00000 -0.00029 -0.00029 0.00356 D9 0.00282 0.00000 0.00000 0.00055 0.00055 0.00336 D10 3.02111 -0.00001 0.00000 0.00068 0.00068 3.02178 D11 -3.14025 0.00000 0.00000 0.00062 0.00062 -3.13963 D12 -0.12196 -0.00001 0.00000 0.00075 0.00075 -0.12121 D13 0.02073 0.00000 0.00000 -0.00067 -0.00067 0.02006 D14 3.03870 0.00000 0.00000 -0.00046 -0.00046 3.03824 D15 -2.99607 0.00001 0.00000 -0.00080 -0.00080 -2.99687 D16 0.02190 0.00001 0.00000 -0.00058 -0.00058 0.02131 D17 2.79836 0.00001 0.00000 0.00045 0.00045 2.79882 D18 0.04714 0.00000 0.00000 0.00018 0.00018 0.04731 D19 -0.47156 0.00000 0.00000 0.00058 0.00058 -0.47098 D20 3.06040 -0.00001 0.00000 0.00031 0.00031 3.06071 D21 -0.03433 -0.00001 0.00000 0.00037 0.00037 -0.03396 D22 3.11800 0.00000 0.00000 0.00035 0.00035 3.11835 D23 -3.05298 0.00000 0.00000 0.00016 0.00016 -3.05282 D24 0.09935 0.00000 0.00000 0.00014 0.00014 0.09949 D25 -1.03584 0.00003 0.00000 0.00027 0.00027 -1.03556 D26 -2.90553 0.00001 0.00000 -0.00071 -0.00071 -2.90624 D27 0.37611 0.00001 0.00000 -0.00038 -0.00038 0.37573 D28 1.97915 0.00003 0.00000 0.00049 0.00049 1.97963 D29 0.10946 0.00000 0.00000 -0.00050 -0.00050 0.10896 D30 -2.89209 0.00001 0.00000 -0.00017 -0.00017 -2.89226 D31 0.02334 0.00000 0.00000 0.00009 0.00009 0.02343 D32 -3.12593 0.00000 0.00000 0.00007 0.00007 -3.12586 D33 -3.12946 0.00000 0.00000 0.00011 0.00011 -3.12934 D34 0.00446 0.00000 0.00000 0.00009 0.00009 0.00455 D35 -1.78146 0.00000 0.00000 -0.00027 -0.00027 -1.78173 D36 -2.34449 0.00000 0.00000 -0.00012 -0.00012 -2.34461 D37 0.69724 0.00000 0.00000 0.00029 0.00029 0.69753 D38 2.87496 0.00000 0.00000 0.00049 0.00049 2.87545 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001963 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-7.816442D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540671 -1.115582 -0.274673 2 6 0 1.468154 -1.388965 0.505289 3 6 0 0.507969 -0.352911 0.876727 4 6 0 0.741558 0.997437 0.372129 5 6 0 1.899923 1.218657 -0.488023 6 6 0 2.764600 0.220976 -0.786570 7 1 0 3.261194 -1.887999 -0.544049 8 1 0 1.284459 -2.393620 0.884965 9 1 0 2.044475 2.228667 -0.872595 10 1 0 3.636807 0.385494 -1.415488 11 8 0 -1.800435 1.083156 -0.397730 12 16 0 -2.061503 -0.338580 -0.262594 13 8 0 -1.796127 -1.417347 -1.156433 14 6 0 -0.173529 1.994456 0.574981 15 1 0 -0.131660 2.934548 0.038364 16 1 0 -0.921983 1.980155 1.359734 17 6 0 -0.644517 -0.680481 1.549836 18 1 0 -1.223160 0.044408 2.110340 19 1 0 -0.847157 -1.698639 1.857310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354020 0.000000 3 C 2.457491 1.460592 0.000000 4 C 2.849563 2.498117 1.460350 0.000000 5 C 2.429969 2.823612 2.503978 1.459661 0.000000 6 C 1.448644 2.437536 2.861518 2.457270 1.353575 7 H 1.090113 2.136618 3.457651 3.938743 3.392273 8 H 2.134528 1.089601 2.183460 3.472321 3.913112 9 H 3.433325 3.913817 3.476423 2.182397 1.090371 10 H 2.180872 3.397226 3.948306 3.457241 2.138017 11 O 4.867730 4.196487 3.002542 2.657397 3.703939 12 S 4.667320 3.761839 2.810773 3.169379 4.262476 13 O 4.435807 3.663012 3.252018 3.821980 4.588690 14 C 4.214395 3.761318 2.462848 1.368422 2.455819 15 H 4.862396 4.633593 3.452443 2.150885 2.710847 16 H 4.923905 4.218270 2.778715 2.169900 3.457924 17 C 3.696426 2.460977 1.374265 2.474593 3.772768 18 H 4.604377 3.445856 2.162516 2.791014 4.228948 19 H 4.045081 2.698986 2.146833 3.463900 4.643022 6 7 8 9 10 6 C 0.000000 7 H 2.180183 0.000000 8 H 3.438163 2.491027 0.000000 9 H 2.134667 4.305263 5.003217 0.000000 10 H 1.087818 2.463588 4.306867 2.495504 0.000000 11 O 4.661985 5.871053 4.821810 4.039929 5.575497 12 S 4.886607 5.550768 4.090910 4.880770 5.858684 13 O 4.860158 5.115958 3.822359 5.303226 5.730107 14 C 3.692108 5.303113 4.634332 2.658924 4.590140 15 H 4.053679 5.925169 5.577769 2.462454 4.776264 16 H 4.614351 6.007161 4.921758 3.720877 5.570222 17 C 4.230071 4.593151 2.664178 4.643490 5.315937 18 H 4.932089 5.557825 3.705898 4.934200 6.013908 19 H 4.870299 4.762450 2.443816 5.589065 5.929650 11 12 13 14 15 11 O 0.000000 12 S 1.451809 0.000000 13 O 2.613075 1.425871 0.000000 14 C 2.103202 3.115932 4.155841 0.000000 15 H 2.530345 3.811593 4.810092 1.083275 0.000000 16 H 2.159854 3.050735 4.317203 1.084539 1.811490 17 C 2.870466 2.325865 3.032007 2.885734 3.951710 18 H 2.775367 2.545647 3.624476 2.694761 3.719861 19 H 3.705715 2.796138 3.172116 3.966999 5.028610 16 17 18 19 16 H 0.000000 17 C 2.681811 0.000000 18 H 2.097911 1.083724 0.000000 19 H 3.713045 1.082703 1.801004 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 2.515412 -1.171263 -0.231157 2 6 0 1.427505 -1.402061 0.541216 3 6 0 0.489567 -0.335099 0.880620 4 6 0 0.762875 0.998594 0.352237 5 6 0 1.936198 1.173502 -0.498251 6 6 0 2.778800 0.148742 -0.766679 7 1 0 3.219261 -1.966688 -0.476597 8 1 0 1.214213 -2.393992 0.938470 9 1 0 2.110553 2.171664 -0.900970 10 1 0 3.662004 0.278767 -1.388285 11 8 0 -1.767190 1.132317 -0.449417 12 16 0 -2.065546 -0.279455 -0.289313 13 8 0 -1.817262 -1.382235 -1.158417 14 6 0 -0.129041 2.022030 0.524410 15 1 0 -0.057356 2.949825 -0.030156 16 1 0 -0.886532 2.042182 1.300313 17 6 0 -0.678425 -0.620204 1.546288 18 1 0 -1.244972 0.130016 2.085409 19 1 0 -0.910169 -1.626606 1.871399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575544 0.8107594 0.6888393 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 341.0617403834 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: "H:\Transition State\Opt to TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 0.000013 0.000120 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824330329E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 -0.000000901 -0.000000442 -0.000002278 2 6 -0.000000618 0.000000263 0.000000084 3 6 0.000005562 -0.000000611 -0.000005952 4 6 0.000000977 -0.000003697 0.000006236 5 6 -0.000000714 -0.000000396 -0.000002023 6 6 0.000000498 0.000000218 0.000000897 7 1 0.000000530 0.000000312 0.000000646 8 1 0.000001814 0.000000698 0.000003279 9 1 -0.000000269 0.000000088 0.000000159 10 1 -0.000000527 -0.000000419 -0.000000934 11 8 -0.000004970 -0.000002502 -0.000000170 12 16 -0.000008203 0.000001541 -0.000011300 13 8 -0.000001323 -0.000001417 -0.000002844 14 6 0.000016362 0.000013730 0.000017833 15 1 -0.000006307 -0.000004545 -0.000009449 16 1 -0.000003715 -0.000000511 -0.000003726 17 6 0.000000421 -0.000001398 0.000009006 18 1 0.000001597 0.000001900 0.000002709 19 1 -0.000000212 -0.000002814 -0.000002175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017833 RMS 0.000005045 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 0.000033383 RMS 0.000007810 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 --- -0.07945 0.00604 0.00796 0.00860 0.01092 Eigenvalues --- 0.01547 0.01720 0.01890 0.02251 0.02284 Eigenvalues --- 0.02495 0.02710 0.02892 0.03040 0.03190 Eigenvalues --- 0.03534 0.06273 0.07660 0.07962 0.08548 Eigenvalues --- 0.09512 0.10303 0.10797 0.10942 0.11155 Eigenvalues --- 0.11257 0.13717 0.14819 0.14987 0.16481 Eigenvalues --- 0.19118 0.22774 0.24988 0.26260 0.26353 Eigenvalues --- 0.26809 0.27183 0.27484 0.28021 0.28064 Eigenvalues --- 0.29586 0.40450 0.41513 0.43283 0.45920 Eigenvalues --- 0.49303 0.58478 0.63992 0.66972 0.70634 Eigenvalues --- 0.83237 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D30 D17 1 -0.67281 -0.27728 0.27675 0.25965 -0.21446 R13 R7 D18 A20 A21 1 0.18613 0.14598 0.14354 -0.14030 -0.13641 RFO step: Lambda0=1.260413333D-08 Lambda=-2.95240477D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029299 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00001 0.00001 2.55874 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75966 0.00000 0.00000 -0.00004 -0.00004 2.75963 R7 2.59698 0.00000 0.00000 0.00003 0.00003 2.59702 R8 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R9 2.58594 0.00001 0.00000 0.00005 0.00005 2.58599 R10 2.55789 0.00000 0.00000 0.00001 0.00001 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74352 0.00000 0.00000 0.00004 0.00004 2.74356 R14 3.97448 0.00002 0.00000 -0.00042 -0.00042 3.97406 R15 4.08153 0.00000 0.00000 -0.00002 -0.00002 4.08151 R16 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R17 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R18 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 A1 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00001 0.00001 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A8 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12209 0.00000 0.00000 -0.00001 -0.00001 2.12208 A10 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A11 2.11241 0.00002 0.00000 0.00003 0.00003 2.11244 A12 2.10321 -0.00001 0.00000 -0.00004 -0.00004 2.10317 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A16 2.09828 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11808 0.00003 0.00000 0.00011 0.00011 2.11819 A20 1.98679 0.00002 0.00000 0.00020 0.00020 1.98699 A21 2.27717 0.00000 0.00000 -0.00003 -0.00003 2.27714 A22 1.70422 0.00003 0.00000 0.00006 0.00006 1.70428 A23 2.13295 0.00000 0.00000 -0.00003 -0.00003 2.13292 A24 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A25 1.74855 -0.00003 0.00000 -0.00040 -0.00040 1.74815 A26 1.97856 0.00000 0.00000 0.00004 0.00004 1.97860 A27 2.14321 0.00000 0.00000 -0.00002 -0.00002 2.14318 A28 2.11789 0.00000 0.00000 -0.00003 -0.00003 2.11786 A29 1.96297 0.00000 0.00000 0.00003 0.00003 1.96301 D1 -0.01479 0.00000 0.00000 0.00007 0.00007 -0.01472 D2 3.12827 0.00000 0.00000 0.00013 0.00013 3.12841 D3 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D4 -0.00787 0.00000 0.00000 0.00008 0.00008 -0.00779 D5 0.00142 0.00000 0.00000 0.00013 0.00013 0.00155 D6 -3.13278 0.00000 0.00000 0.00012 0.00012 -3.13267 D7 3.13776 0.00000 0.00000 0.00019 0.00019 3.13795 D8 0.00356 0.00000 0.00000 0.00017 0.00017 0.00374 D9 0.00336 0.00000 0.00000 -0.00031 -0.00031 0.00305 D10 3.02178 0.00000 0.00000 -0.00035 -0.00035 3.02144 D11 -3.13963 0.00000 0.00000 -0.00038 -0.00038 -3.14001 D12 -0.12121 0.00000 0.00000 -0.00041 -0.00041 -0.12162 D13 0.02006 0.00000 0.00000 0.00036 0.00036 0.02042 D14 3.03824 0.00000 0.00000 0.00020 0.00020 3.03844 D15 -2.99687 -0.00001 0.00000 0.00039 0.00039 -2.99648 D16 0.02131 0.00000 0.00000 0.00023 0.00023 0.02154 D17 2.79882 0.00000 0.00000 -0.00022 -0.00022 2.79860 D18 0.04731 0.00000 0.00000 -0.00016 -0.00016 0.04715 D19 -0.47098 0.00000 0.00000 -0.00025 -0.00025 -0.47123 D20 3.06071 0.00000 0.00000 -0.00020 -0.00020 3.06051 D21 -0.03396 0.00000 0.00000 -0.00017 -0.00017 -0.03413 D22 3.11835 0.00000 0.00000 -0.00017 -0.00017 3.11818 D23 -3.05282 0.00000 0.00000 -0.00002 -0.00002 -3.05283 D24 0.09949 0.00000 0.00000 -0.00001 -0.00001 0.09947 D25 -1.03556 -0.00002 0.00000 -0.00005 -0.00005 -1.03561 D26 -2.90624 0.00000 0.00000 0.00040 0.00040 -2.90583 D27 0.37573 -0.00001 0.00000 0.00021 0.00021 0.37593 D28 1.97963 -0.00002 0.00000 -0.00021 -0.00021 1.97942 D29 0.10896 0.00000 0.00000 0.00024 0.00024 0.10920 D30 -2.89226 0.00000 0.00000 0.00004 0.00004 -2.89222 D31 0.02343 0.00000 0.00000 -0.00008 -0.00008 0.02335 D32 -3.12586 0.00000 0.00000 -0.00006 -0.00006 -3.12592 D33 -3.12934 0.00000 0.00000 -0.00008 -0.00008 -3.12942 D34 0.00455 0.00000 0.00000 -0.00006 -0.00006 0.00449 D35 -1.78173 0.00000 0.00000 0.00017 0.00017 -1.78156 D36 -2.34461 0.00000 0.00000 0.00007 0.00007 -2.34453 D37 0.69753 0.00000 0.00000 -0.00025 -0.00025 0.69728 D38 2.87545 0.00000 0.00000 -0.00037 -0.00037 2.87508 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001047 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-8.459958D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4604 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1032 -DE/DX = 0.0 ! ! R15 R(11,16) 2.1599 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4259 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8154 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6619 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6004 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5733 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4499 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.5866 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0793 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.0324 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.5052 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6828 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.964 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3503 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2223 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8897 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.3568 -DE/DX = 0.0 ! ! A20 A(12,11,16) 113.8347 -DE/DX = 0.0 ! ! A21 A(11,12,13) 130.4721 -DE/DX = 0.0 ! ! A22 A(4,14,11) 97.6446 -DE/DX = 0.0 ! ! A23 A(4,14,15) 122.209 -DE/DX = 0.0 ! ! A24 A(4,14,16) 123.9967 -DE/DX = 0.0 ! ! A25 A(11,14,15) 100.1844 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3629 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.7967 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.3459 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.47 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8471 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2368 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4652 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4509 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0811 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4953 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7806 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2042 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1928 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 173.1354 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.8877 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -6.9451 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1496 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 174.0786 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -171.7079 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 1.2211 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) 160.3603 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) 2.7109 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) -26.985 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) 175.3656 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9457 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.6681 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) -174.9135 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) 5.7003 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) -59.3335 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) -166.5152 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) 21.5277 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) 113.4246 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) 6.2429 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) -165.7143 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3424 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.0986 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.2982 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.2609 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -102.0856 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) -134.336 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) 39.9655 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 164.7514 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540671 -1.115582 -0.274673 2 6 0 1.468154 -1.388965 0.505289 3 6 0 0.507969 -0.352911 0.876727 4 6 0 0.741558 0.997437 0.372129 5 6 0 1.899923 1.218657 -0.488023 6 6 0 2.764600 0.220976 -0.786570 7 1 0 3.261194 -1.887999 -0.544049 8 1 0 1.284459 -2.393620 0.884965 9 1 0 2.044475 2.228667 -0.872595 10 1 0 3.636807 0.385494 -1.415488 11 8 0 -1.800435 1.083156 -0.397730 12 16 0 -2.061503 -0.338580 -0.262594 13 8 0 -1.796127 -1.417347 -1.156433 14 6 0 -0.173529 1.994456 0.574981 15 1 0 -0.131660 2.934548 0.038364 16 1 0 -0.921983 1.980155 1.359734 17 6 0 -0.644517 -0.680481 1.549836 18 1 0 -1.223160 0.044408 2.110340 19 1 0 -0.847157 -1.698639 1.857310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354020 0.000000 3 C 2.457491 1.460592 0.000000 4 C 2.849563 2.498117 1.460350 0.000000 5 C 2.429969 2.823612 2.503978 1.459661 0.000000 6 C 1.448644 2.437536 2.861518 2.457270 1.353575 7 H 1.090113 2.136618 3.457651 3.938743 3.392273 8 H 2.134528 1.089601 2.183460 3.472321 3.913112 9 H 3.433325 3.913817 3.476423 2.182397 1.090371 10 H 2.180872 3.397226 3.948306 3.457241 2.138017 11 O 4.867730 4.196487 3.002542 2.657397 3.703939 12 S 4.667320 3.761839 2.810773 3.169379 4.262476 13 O 4.435807 3.663012 3.252018 3.821980 4.588690 14 C 4.214395 3.761318 2.462848 1.368422 2.455819 15 H 4.862396 4.633593 3.452443 2.150885 2.710847 16 H 4.923905 4.218270 2.778715 2.169900 3.457924 17 C 3.696426 2.460977 1.374265 2.474593 3.772768 18 H 4.604377 3.445856 2.162516 2.791014 4.228948 19 H 4.045081 2.698986 2.146833 3.463900 4.643022 6 7 8 9 10 6 C 0.000000 7 H 2.180183 0.000000 8 H 3.438163 2.491027 0.000000 9 H 2.134667 4.305263 5.003217 0.000000 10 H 1.087818 2.463588 4.306867 2.495504 0.000000 11 O 4.661985 5.871053 4.821810 4.039929 5.575497 12 S 4.886607 5.550768 4.090910 4.880770 5.858684 13 O 4.860158 5.115958 3.822359 5.303226 5.730107 14 C 3.692108 5.303113 4.634332 2.658924 4.590140 15 H 4.053679 5.925169 5.577769 2.462454 4.776264 16 H 4.614351 6.007161 4.921758 3.720877 5.570222 17 C 4.230071 4.593151 2.664178 4.643490 5.315937 18 H 4.932089 5.557825 3.705898 4.934200 6.013908 19 H 4.870299 4.762450 2.443816 5.589065 5.929650 11 12 13 14 15 11 O 0.000000 12 S 1.451809 0.000000 13 O 2.613075 1.425871 0.000000 14 C 2.103202 3.115932 4.155841 0.000000 15 H 2.530345 3.811593 4.810092 1.083275 0.000000 16 H 2.159854 3.050735 4.317203 1.084539 1.811490 17 C 2.870466 2.325865 3.032007 2.885734 3.951710 18 H 2.775367 2.545647 3.624476 2.694761 3.719861 19 H 3.705715 2.796138 3.172116 3.966999 5.028610 16 17 18 19 16 H 0.000000 17 C 2.681811 0.000000 18 H 2.097911 1.083724 0.000000 19 H 3.713045 1.082703 1.801004 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 2.515412 -1.171263 -0.231157 2 6 0 1.427505 -1.402061 0.541216 3 6 0 0.489567 -0.335099 0.880620 4 6 0 0.762875 0.998594 0.352237 5 6 0 1.936198 1.173502 -0.498251 6 6 0 2.778800 0.148742 -0.766679 7 1 0 3.219261 -1.966688 -0.476597 8 1 0 1.214213 -2.393992 0.938470 9 1 0 2.110553 2.171664 -0.900970 10 1 0 3.662004 0.278767 -1.388285 11 8 0 -1.767190 1.132317 -0.449417 12 16 0 -2.065546 -0.279455 -0.289313 13 8 0 -1.817262 -1.382235 -1.158417 14 6 0 -0.129041 2.022030 0.524410 15 1 0 -0.057356 2.949825 -0.030156 16 1 0 -0.886532 2.042182 1.300313 17 6 0 -0.678425 -0.620204 1.546288 18 1 0 -1.244972 0.130016 2.085409 19 1 0 -0.910169 -1.626606 1.871399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575544 0.8107594 0.6888393 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08154 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058317 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242994 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808480 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141813 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079314 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209025 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 0.857449 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838212 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856477 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846398 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645445 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808474 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621907 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101599 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852586 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529576 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826674 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826405 Mulliken charges: 1 1 C -0.058317 2 C -0.242994 3 C 0.191520 4 C -0.141813 5 C -0.079314 6 C -0.209025 7 H 0.142551 8 H 0.161788 9 H 0.143523 10 H 0.153602 11 O -0.645445 12 S 1.191526 13 O -0.621907 14 C -0.101599 15 H 0.147414 16 H 0.151145 17 C -0.529576 18 H 0.173326 19 H 0.173595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084234 2 C -0.081206 3 C 0.191520 4 C -0.141813 5 C 0.064209 6 C -0.055424 11 O -0.645445 12 S 1.191526 13 O -0.621907 14 C 0.196960 17 C -0.182655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4343 Y= 1.3974 Z= 2.4959 Tot= 2.8933 N-N= 3.410617403834D+02 E-N=-6.107035722799D+02 KE=-3.438851773531D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|CT1515|21-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.5406707966,-1.1155817833,-0. 274672869|C,1.4681542465,-1.3889647237,0.5052885461|C,0.5079690437,-0. 3529108137,0.8767265239|C,0.7415579055,0.9974374136,0.3721286874|C,1.8 999228713,1.2186572744,-0.4880234368|C,2.7646004217,0.2209760986,-0.78 6570173|H,3.2611942761,-1.8879993486,-0.5440491259|H,1.2844589543,-2.3 936202217,0.8849654738|H,2.0444751614,2.2286668979,-0.872594876|H,3.63 68068128,0.3854944666,-1.4154883414|O,-1.8004352116,1.0831556959,-0.39 77301478|S,-2.061502787,-0.3385801033,-0.2625941383|O,-1.7961274811,-1 .4173467636,-1.1564327695|C,-0.1735294011,1.9944555344,0.5749811096|H, -0.1316596478,2.9345482765,0.0383642826|H,-0.921983134,1.9801548979,1. 3597344367|C,-0.6445171292,-0.680481498,1.5498362966|H,-1.2231601364,0 .0444082345,2.1103404522|H,-0.8471565616,-1.6986385345,1.8573100689||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=6.776e-009|RMSF=5 .045e-006|Dipole=0.1687934,0.5343986,0.990802|PG=C01 [X(C8H8O2S1)]||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 16:19:05 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=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: "H:\Transition State\Opt to TS EXO PM6 Xyl 1-1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5406707966,-1.1155817833,-0.274672869 C,0,1.4681542465,-1.3889647237,0.5052885461 C,0,0.5079690437,-0.3529108137,0.8767265239 C,0,0.7415579055,0.9974374136,0.3721286874 C,0,1.8999228713,1.2186572744,-0.4880234368 C,0,2.7646004217,0.2209760986,-0.786570173 H,0,3.2611942761,-1.8879993486,-0.5440491259 H,0,1.2844589543,-2.3936202217,0.8849654738 H,0,2.0444751614,2.2286668979,-0.872594876 H,0,3.6368068128,0.3854944666,-1.4154883414 O,0,-1.8004352116,1.0831556959,-0.3977301478 S,0,-2.061502787,-0.3385801033,-0.2625941383 O,0,-1.7961274811,-1.4173467636,-1.1564327695 C,0,-0.1735294011,1.9944555344,0.5749811096 H,0,-0.1316596478,2.9345482765,0.0383642826 H,0,-0.921983134,1.9801548979,1.3597344367 C,0,-0.6445171292,-0.680481498,1.5498362966 H,0,-1.2231601364,0.0444082345,2.1103404522 H,0,-0.8471565616,-1.6986385345,1.8573100689 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4604 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4518 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1032 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.1599 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4259 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8154 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6619 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6004 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0388 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5733 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4499 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.5866 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0793 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.0324 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.5052 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6828 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.964 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3503 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2223 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8897 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.3568 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 113.8347 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 130.4721 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 97.6446 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 122.209 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 123.9967 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 100.1844 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3629 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.7967 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.3459 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.47 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8471 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.2368 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.4652 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.4509 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0811 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4953 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7806 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2042 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1928 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 173.1354 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.8877 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -6.9451 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1496 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 174.0786 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -171.7079 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 1.2211 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) 160.3603 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) 2.7109 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) -26.985 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) 175.3656 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9457 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.6681 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) -174.9135 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) 5.7003 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) -59.3335 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) -166.5152 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) 21.5277 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) 113.4246 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) 6.2429 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) -165.7143 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3424 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.0986 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.2982 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.2609 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -102.0856 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) -134.336 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) 39.9655 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 164.7514 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540671 -1.115582 -0.274673 2 6 0 1.468154 -1.388965 0.505289 3 6 0 0.507969 -0.352911 0.876727 4 6 0 0.741558 0.997437 0.372129 5 6 0 1.899923 1.218657 -0.488023 6 6 0 2.764600 0.220976 -0.786570 7 1 0 3.261194 -1.887999 -0.544049 8 1 0 1.284459 -2.393620 0.884965 9 1 0 2.044475 2.228667 -0.872595 10 1 0 3.636807 0.385494 -1.415488 11 8 0 -1.800435 1.083156 -0.397730 12 16 0 -2.061503 -0.338580 -0.262594 13 8 0 -1.796127 -1.417347 -1.156433 14 6 0 -0.173529 1.994456 0.574981 15 1 0 -0.131660 2.934548 0.038364 16 1 0 -0.921983 1.980155 1.359734 17 6 0 -0.644517 -0.680481 1.549836 18 1 0 -1.223160 0.044408 2.110340 19 1 0 -0.847157 -1.698639 1.857310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354020 0.000000 3 C 2.457491 1.460592 0.000000 4 C 2.849563 2.498117 1.460350 0.000000 5 C 2.429969 2.823612 2.503978 1.459661 0.000000 6 C 1.448644 2.437536 2.861518 2.457270 1.353575 7 H 1.090113 2.136618 3.457651 3.938743 3.392273 8 H 2.134528 1.089601 2.183460 3.472321 3.913112 9 H 3.433325 3.913817 3.476423 2.182397 1.090371 10 H 2.180872 3.397226 3.948306 3.457241 2.138017 11 O 4.867730 4.196487 3.002542 2.657397 3.703939 12 S 4.667320 3.761839 2.810773 3.169379 4.262476 13 O 4.435807 3.663012 3.252018 3.821980 4.588690 14 C 4.214395 3.761318 2.462848 1.368422 2.455819 15 H 4.862396 4.633593 3.452443 2.150885 2.710847 16 H 4.923905 4.218270 2.778715 2.169900 3.457924 17 C 3.696426 2.460977 1.374265 2.474593 3.772768 18 H 4.604377 3.445856 2.162516 2.791014 4.228948 19 H 4.045081 2.698986 2.146833 3.463900 4.643022 6 7 8 9 10 6 C 0.000000 7 H 2.180183 0.000000 8 H 3.438163 2.491027 0.000000 9 H 2.134667 4.305263 5.003217 0.000000 10 H 1.087818 2.463588 4.306867 2.495504 0.000000 11 O 4.661985 5.871053 4.821810 4.039929 5.575497 12 S 4.886607 5.550768 4.090910 4.880770 5.858684 13 O 4.860158 5.115958 3.822359 5.303226 5.730107 14 C 3.692108 5.303113 4.634332 2.658924 4.590140 15 H 4.053679 5.925169 5.577769 2.462454 4.776264 16 H 4.614351 6.007161 4.921758 3.720877 5.570222 17 C 4.230071 4.593151 2.664178 4.643490 5.315937 18 H 4.932089 5.557825 3.705898 4.934200 6.013908 19 H 4.870299 4.762450 2.443816 5.589065 5.929650 11 12 13 14 15 11 O 0.000000 12 S 1.451809 0.000000 13 O 2.613075 1.425871 0.000000 14 C 2.103202 3.115932 4.155841 0.000000 15 H 2.530345 3.811593 4.810092 1.083275 0.000000 16 H 2.159854 3.050735 4.317203 1.084539 1.811490 17 C 2.870466 2.325865 3.032007 2.885734 3.951710 18 H 2.775367 2.545647 3.624476 2.694761 3.719861 19 H 3.705715 2.796138 3.172116 3.966999 5.028610 16 17 18 19 16 H 0.000000 17 C 2.681811 0.000000 18 H 2.097911 1.083724 0.000000 19 H 3.713045 1.082703 1.801004 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 2.515412 -1.171263 -0.231157 2 6 0 1.427505 -1.402061 0.541216 3 6 0 0.489567 -0.335099 0.880620 4 6 0 0.762875 0.998594 0.352237 5 6 0 1.936198 1.173502 -0.498251 6 6 0 2.778800 0.148742 -0.766679 7 1 0 3.219261 -1.966688 -0.476597 8 1 0 1.214213 -2.393992 0.938470 9 1 0 2.110553 2.171664 -0.900970 10 1 0 3.662004 0.278767 -1.388285 11 8 0 -1.767190 1.132317 -0.449417 12 16 0 -2.065546 -0.279455 -0.289313 13 8 0 -1.817262 -1.382235 -1.158417 14 6 0 -0.129041 2.022030 0.524410 15 1 0 -0.057356 2.949825 -0.030156 16 1 0 -0.886532 2.042182 1.300313 17 6 0 -0.678425 -0.620204 1.546288 18 1 0 -1.244972 0.130016 2.085409 19 1 0 -0.910169 -1.626606 1.871399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575544 0.8107594 0.6888393 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 341.0617403834 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: "H:\Transition State\Opt to TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824329670E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -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=6.77D-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=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-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=5.30D-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 106.47 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 -- -1.16688 -1.09743 -1.08154 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058317 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242994 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808480 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141813 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079314 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209025 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 0.857449 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838212 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856477 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846399 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645445 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808474 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621907 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101599 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852586 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529576 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826674 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826405 Mulliken charges: 1 1 C -0.058317 2 C -0.242994 3 C 0.191520 4 C -0.141813 5 C -0.079314 6 C -0.209025 7 H 0.142551 8 H 0.161788 9 H 0.143523 10 H 0.153601 11 O -0.645445 12 S 1.191526 13 O -0.621907 14 C -0.101599 15 H 0.147414 16 H 0.151145 17 C -0.529576 18 H 0.173326 19 H 0.173595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084234 2 C -0.081206 3 C 0.191520 4 C -0.141813 5 C 0.064209 6 C -0.055424 11 O -0.645445 12 S 1.191526 13 O -0.621907 14 C 0.196960 17 C -0.182655 APT charges: 1 1 C 0.092131 2 C -0.377245 3 C 0.421672 4 C -0.389115 5 C 0.002195 6 C -0.388755 7 H 0.172873 8 H 0.181018 9 H 0.161276 10 H 0.194629 11 O -0.518780 12 S 1.084044 13 O -0.584828 14 C 0.035180 15 H 0.187682 16 H 0.133649 17 C -0.820223 18 H 0.186402 19 H 0.226184 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265004 2 C -0.196227 3 C 0.421672 4 C -0.389115 5 C 0.163472 6 C -0.194126 11 O -0.518780 12 S 1.084044 13 O -0.584828 14 C 0.356511 17 C -0.407637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4343 Y= 1.3974 Z= 2.4959 Tot= 2.8933 N-N= 3.410617403834D+02 E-N=-6.107035722721D+02 KE=-3.438851773704D+01 Exact polarizability: 132.266 -0.511 127.171 -18.911 -2.750 59.978 Approx polarizability: 99.472 -5.274 124.276 -19.030 1.577 50.894 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 --- -333.3531 -1.7252 -1.2801 -0.3342 0.0106 0.6816 Low frequencies --- 1.6844 63.4672 84.1238 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2342597 16.0777259 44.7243425 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 -- -333.3531 63.4672 84.1238 Red. masses -- 7.0613 7.4394 5.2919 Frc consts -- 0.4623 0.0177 0.0221 IR Inten -- 32.6962 1.6156 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 -0.01 0.02 0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 -0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 -0.03 -0.07 -0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 -0.05 -0.01 0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 0.00 0.01 0.02 0.13 0.07 -0.01 0.34 0.10 0.38 8 1 0.00 0.02 0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 9 1 -0.05 0.00 0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 10 1 0.00 0.04 0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 11 8 0.30 0.10 0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 12 16 0.09 0.01 0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 13 8 0.03 0.05 0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 14 6 -0.32 -0.17 -0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 15 1 -0.44 -0.26 -0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 16 1 0.05 0.00 0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 17 6 -0.22 -0.01 -0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 18 1 0.03 -0.04 0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 19 1 -0.15 -0.02 -0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1117 176.7706 223.9959 Red. masses -- 6.5558 8.9292 4.8677 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6432 1.3635 19.2172 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.02 0.14 0.03 0.08 -0.02 -0.03 -0.09 2 6 -0.10 -0.03 -0.15 0.06 -0.08 -0.07 0.04 -0.06 -0.03 3 6 -0.03 0.02 -0.13 -0.03 -0.15 -0.10 0.07 -0.05 0.12 4 6 0.03 0.01 -0.13 -0.08 -0.11 -0.06 -0.07 -0.07 -0.01 5 6 0.16 -0.01 0.05 -0.11 -0.05 -0.09 -0.02 -0.01 0.08 6 6 0.19 -0.02 0.17 0.03 0.04 0.02 0.02 0.03 0.06 7 1 -0.01 -0.08 0.03 0.27 0.11 0.19 -0.08 -0.03 -0.24 8 1 -0.25 -0.06 -0.29 0.09 -0.10 -0.12 0.03 -0.08 -0.09 9 1 0.25 0.00 0.11 -0.24 -0.07 -0.18 0.00 0.03 0.17 10 1 0.32 -0.01 0.36 0.04 0.10 0.05 0.08 0.10 0.16 11 8 -0.28 -0.01 0.18 -0.10 0.16 -0.18 -0.05 0.06 -0.11 12 16 -0.08 -0.07 0.10 -0.10 0.18 -0.03 0.02 0.06 -0.01 13 8 0.21 0.10 -0.04 0.31 -0.05 0.38 -0.01 0.11 -0.06 14 6 0.04 0.03 -0.19 -0.03 -0.11 0.09 -0.20 -0.15 -0.20 15 1 0.06 0.00 -0.23 -0.01 -0.03 0.21 -0.27 -0.22 -0.34 16 1 0.02 0.08 -0.20 -0.03 -0.19 0.09 -0.15 -0.06 -0.15 17 6 -0.02 0.08 -0.06 -0.01 -0.16 -0.08 0.20 -0.03 0.31 18 1 0.08 0.12 -0.01 0.01 -0.20 0.00 0.14 -0.01 0.19 19 1 -0.02 0.10 0.00 -0.04 -0.19 -0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.6790 295.1823 304.7088 Red. masses -- 3.9088 14.1892 9.0951 Frc consts -- 0.1356 0.7284 0.4975 IR Inten -- 0.1963 60.0875 71.1859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 0.02 0.00 0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 0.04 0.04 0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 -0.01 0.01 -0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 0.05 -0.01 0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 -0.07 -0.04 -0.02 7 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 0.03 -0.01 0.07 8 1 0.28 0.10 0.37 0.02 0.03 0.10 0.06 0.02 0.14 9 1 0.27 0.09 0.36 0.15 0.01 0.15 0.04 0.00 0.11 10 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 -0.12 -0.04 -0.09 11 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 -0.34 0.09 -0.25 12 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 0.31 0.01 0.18 13 8 0.06 0.01 0.03 -0.15 -0.34 0.22 -0.12 0.06 -0.02 14 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 0.04 0.09 -0.04 15 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 0.22 0.11 0.02 16 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 -0.18 0.11 -0.26 17 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 -0.08 -0.18 -0.16 18 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 -0.05 -0.33 0.09 19 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 -0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.7794 420.3138 434.7071 Red. masses -- 2.7515 2.6374 2.5780 Frc consts -- 0.1972 0.2745 0.2870 IR Inten -- 15.2630 2.7056 9.3342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 -0.03 0.03 -0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 -0.06 0.01 0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 -0.05 0.01 0.03 0.00 0.13 -0.09 0.09 0.11 0.12 5 6 -0.05 -0.01 0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 -0.02 0.02 0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 -0.02 0.02 0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 8 1 -0.03 0.01 -0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 9 1 -0.06 -0.01 -0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 10 1 -0.02 0.04 0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 11 8 0.09 -0.02 0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 12 16 -0.03 0.01 -0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 13 8 0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 14 6 0.10 0.17 -0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 15 1 0.29 0.05 -0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 16 1 0.04 0.44 -0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 17 6 0.02 -0.24 0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 18 1 -0.12 -0.43 0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 19 1 0.17 -0.34 -0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0364 490.0907 558.0254 Red. masses -- 2.8209 4.8932 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1129 0.6684 1.6888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 8 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 9 1 -0.35 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 10 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 11 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 12 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 13 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 14 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 15 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 16 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 17 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 18 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.8332 711.0867 747.8032 Red. masses -- 1.1918 2.2637 1.1285 Frc consts -- 0.3469 0.6744 0.3718 IR Inten -- 23.5878 0.2267 5.8761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 0.01 0.01 0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 7 1 -0.10 -0.04 -0.13 -0.04 -0.01 -0.08 -0.06 -0.03 -0.09 8 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 9 1 -0.17 -0.08 -0.27 0.13 0.06 0.22 -0.06 -0.03 -0.11 10 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 11 8 0.02 0.00 0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 12 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 14 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 0.36 0.21 0.41 0.17 0.17 0.29 -0.15 -0.09 -0.18 16 1 -0.46 -0.23 -0.45 -0.09 -0.10 -0.08 0.12 0.07 0.12 17 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 18 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 19 1 0.06 0.02 0.11 0.10 0.02 0.10 0.35 0.08 0.59 19 20 21 A A A Frequencies -- 812.6034 821.9231 853.9975 Red. masses -- 1.2637 5.8147 2.9234 Frc consts -- 0.4916 2.3144 1.2562 IR Inten -- 41.5530 3.1798 32.5396 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 8 1 -0.13 -0.05 -0.20 0.01 -0.23 0.00 -0.17 0.18 0.00 9 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 10 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 11 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.12 -0.02 12 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 13 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 14 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 15 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.51 -0.14 0.02 16 1 0.16 0.05 0.15 -0.13 0.29 0.02 0.12 0.15 0.03 17 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 18 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.1119 898.2831 948.7381 Red. masses -- 2.8507 1.9877 1.5132 Frc consts -- 1.3427 0.9450 0.8025 IR Inten -- 58.8694 44.6790 4.0342 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.00 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 8 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 9 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 10 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 11 8 0.01 0.20 -0.02 0.01 0.13 -0.02 0.00 -0.01 0.00 12 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 13 8 0.02 -0.13 -0.09 0.01 -0.08 -0.05 0.00 0.00 0.00 14 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 15 1 0.08 0.15 0.15 0.01 0.14 0.15 0.32 -0.21 -0.22 16 1 -0.01 0.10 0.04 0.10 0.01 0.11 -0.22 0.48 -0.12 17 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 18 1 0.20 0.02 0.25 -0.10 -0.07 0.04 -0.35 -0.27 0.13 19 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.08 -0.16 25 26 27 A A A Frequencies -- 958.9845 962.0446 985.2728 Red. masses -- 1.5529 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9072 2.9424 2.9924 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 -0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 -0.02 0.01 -0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 8 1 -0.06 -0.16 -0.22 0.22 0.03 0.27 -0.21 -0.10 -0.34 9 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 0.16 0.07 0.25 10 1 0.14 0.19 0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 11 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.03 0.03 -0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 15 1 -0.19 0.11 0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 16 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 17 6 -0.03 0.12 0.02 0.00 0.02 0.01 -0.01 0.01 0.00 18 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 19 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4805 1054.7834 1106.1908 Red. masses -- 1.3557 1.2912 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2368 6.1862 5.1987 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 8 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 9 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 10 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 11 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 12 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 13 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 14 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 15 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 16 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 17 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 18 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2146 1185.7758 1194.5111 Red. masses -- 1.3588 13.5049 1.0618 Frc consts -- 1.0907 11.1878 0.8927 IR Inten -- 6.2880 185.2887 2.8697 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 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.31 0.38 -0.31 0.05 0.08 -0.05 -0.34 -0.41 0.34 8 1 -0.28 0.06 0.16 -0.05 0.02 0.07 0.24 -0.12 -0.12 9 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 10 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 11 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 12 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 13 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 14 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 15 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 16 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 17 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 18 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7761 1307.3411 1322.7691 Red. masses -- 1.3231 1.1620 1.1883 Frc consts -- 1.2628 1.1702 1.2251 IR Inten -- 1.4718 20.4102 25.6420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 0.04 -0.01 -0.01 0.02 0.00 2 6 -0.01 -0.03 0.01 0.03 -0.03 -0.01 -0.01 0.04 0.00 3 6 -0.04 0.10 0.00 0.04 0.02 -0.03 0.03 -0.06 -0.01 4 6 0.06 0.05 -0.06 0.03 0.04 -0.03 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.01 -0.04 -0.02 0.03 0.03 -0.01 -0.02 6 6 -0.01 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.05 0.02 7 1 0.05 0.04 -0.04 -0.14 -0.15 0.13 0.05 0.10 -0.06 8 1 0.57 -0.27 -0.30 -0.07 0.03 0.04 -0.08 0.06 0.04 9 1 -0.54 0.19 0.31 -0.08 0.00 0.05 -0.20 0.07 0.11 10 1 -0.03 0.08 0.00 0.03 -0.19 0.03 -0.07 0.20 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.03 0.02 0.00 0.00 0.01 0.02 -0.02 0.00 15 1 0.10 -0.05 -0.03 0.18 -0.08 -0.12 -0.47 0.22 0.32 16 1 -0.01 0.08 -0.01 0.03 -0.14 0.03 -0.12 0.58 -0.16 17 6 -0.01 -0.03 0.01 0.02 0.00 -0.01 0.02 0.01 -0.01 18 1 0.09 0.11 -0.05 -0.30 -0.44 0.26 -0.13 -0.20 0.10 19 1 -0.07 0.00 0.02 -0.52 0.24 0.34 -0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2597 1382.5843 1446.7188 Red. masses -- 1.8922 1.9371 6.5344 Frc consts -- 2.0598 2.1817 8.0579 IR Inten -- 5.7131 10.9647 22.7946 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.16 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 8 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 9 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 10 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 15 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 16 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 17 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 18 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 19 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.3080 1650.1831 1661.8885 Red. masses -- 8.4159 9.6652 9.8384 Frc consts -- 12.3050 15.5069 16.0094 IR Inten -- 116.1631 76.0851 9.7565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 -0.01 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.18 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 8 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 9 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 10 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 11 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 12 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 15 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 16 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 17 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 18 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5618 2708.0594 2717.0949 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0526 4.7360 4.7625 IR Inten -- 37.1527 39.7803 50.7742 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.26 0.08 0.00 0.00 0.00 0.01 -0.02 0.00 8 1 0.04 -0.18 0.03 0.00 -0.01 0.00 0.01 0.06 -0.02 9 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 0.01 0.00 10 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 15 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 16 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 0.01 0.00 -0.01 17 6 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 0.08 0.02 18 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.44 -0.52 -0.42 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.16 -0.53 0.20 46 47 48 A A A Frequencies -- 2744.2740 2747.3623 2756.1432 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8545 53.2279 80.6744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 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 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 8 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 9 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 10 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 16 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7883 2765.5208 2775.9126 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7552 4.8364 4.7822 IR Inten -- 212.3023 203.0361 125.4494 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 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 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 8 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 9 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 10 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 15 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 16 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 17 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 18 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.797592225.988552619.97408 X 0.99948 -0.01442 -0.02897 Y 0.01346 0.99936 -0.03324 Z 0.02943 0.03283 0.99903 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 0.03306 Rotational constants (GHZ): 1.65755 0.81076 0.68884 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.2 (Joules/Mol) 82.82964 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.04 165.62 254.33 322.28 (Kelvin) 349.16 424.70 438.41 501.82 604.74 625.45 644.62 705.13 802.87 1011.22 1023.09 1075.92 1169.15 1182.56 1228.71 1286.43 1292.43 1365.02 1379.76 1384.17 1417.59 1492.70 1517.60 1591.56 1679.36 1706.06 1718.63 1831.24 1880.97 1903.17 1955.67 1989.23 2081.50 2266.51 2374.24 2391.08 2497.08 3896.29 3909.29 3948.39 3952.84 3965.47 3973.59 3978.96 3993.91 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136784 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.780 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.805 1.927 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 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 0.721539D-44 -44.141740 -101.640112 Total V=0 0.373883D+17 16.572735 38.160134 Vib (Bot) 0.934364D-58 -58.029484 -133.617825 Vib (Bot) 1 0.325235D+01 0.512197 1.179376 Vib (Bot) 2 0.244650D+01 0.388545 0.894658 Vib (Bot) 3 0.177727D+01 0.249753 0.575077 Vib (Bot) 4 0.113748D+01 0.055943 0.128814 Vib (Bot) 5 0.881578D+00 -0.054739 -0.126041 Vib (Bot) 6 0.806993D+00 -0.093130 -0.214440 Vib (Bot) 7 0.646005D+00 -0.189764 -0.436948 Vib (Bot) 8 0.622462D+00 -0.205887 -0.474072 Vib (Bot) 9 0.529405D+00 -0.276212 -0.636002 Vib (Bot) 10 0.417658D+00 -0.379179 -0.873093 Vib (Bot) 11 0.399343D+00 -0.398654 -0.917936 Vib (Bot) 12 0.383362D+00 -0.416391 -0.958775 Vib (Bot) 13 0.338290D+00 -0.470711 -1.083851 Vib (Bot) 14 0.279058D+00 -0.554306 -1.276337 Vib (V=0) 0.484163D+03 2.684991 6.182421 Vib (V=0) 1 0.379055D+01 0.578703 1.332512 Vib (V=0) 2 0.299707D+01 0.476697 1.097635 Vib (V=0) 3 0.234626D+01 0.370376 0.852823 Vib (V=0) 4 0.174252D+01 0.241178 0.555333 Vib (V=0) 5 0.151350D+01 0.179982 0.414424 Vib (V=0) 6 0.144934D+01 0.161169 0.371105 Vib (V=0) 7 0.131690D+01 0.119552 0.275279 Vib (V=0) 8 0.129841D+01 0.113412 0.261141 Vib (V=0) 9 0.122820D+01 0.089268 0.205547 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113990D+01 0.056868 0.130942 Vib (V=0) 12 0.113005D+01 0.053099 0.122264 Vib (V=0) 13 0.110369D+01 0.042847 0.098658 Vib (V=0) 14 0.107260D+01 0.030439 0.070088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902049D+06 5.955230 13.712424 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000898 -0.000000439 -0.000002279 2 6 -0.000000619 0.000000265 0.000000088 3 6 0.000005565 -0.000000610 -0.000005954 4 6 0.000000980 -0.000003700 0.000006235 5 6 -0.000000717 -0.000000394 -0.000002022 6 6 0.000000499 0.000000214 0.000000897 7 1 0.000000529 0.000000312 0.000000645 8 1 0.000001814 0.000000697 0.000003279 9 1 -0.000000270 0.000000088 0.000000159 10 1 -0.000000527 -0.000000419 -0.000000934 11 8 -0.000004970 -0.000002503 -0.000000171 12 16 -0.000008201 0.000001546 -0.000011296 13 8 -0.000001323 -0.000001420 -0.000002844 14 6 0.000016358 0.000013730 0.000017831 15 1 -0.000006306 -0.000004544 -0.000009448 16 1 -0.000003715 -0.000000511 -0.000003726 17 6 0.000000417 -0.000001398 0.000009005 18 1 0.000001597 0.000001900 0.000002709 19 1 -0.000000212 -0.000002814 -0.000002175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017831 RMS 0.000005045 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 0.000033377 RMS 0.000007809 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 --- -0.03904 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07425 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16478 Eigenvalues --- 0.19682 0.24030 0.26152 0.26251 0.26430 Eigenvalues --- 0.26931 0.27281 0.27437 0.28033 0.28421 Eigenvalues --- 0.31189 0.40346 0.41843 0.44154 0.46896 Eigenvalues --- 0.49351 0.60796 0.64174 0.67706 0.70874 Eigenvalues --- 0.89993 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D30 D17 1 -0.70913 -0.30529 0.29624 0.25698 -0.23898 R15 R13 A21 R7 D18 1 -0.17500 0.14823 -0.13234 0.12571 0.11684 Angle between quadratic step and forces= 80.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028300 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75966 0.00000 0.00000 -0.00003 -0.00003 2.75963 R7 2.59698 0.00000 0.00000 0.00003 0.00003 2.59701 R8 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R9 2.58594 0.00001 0.00000 0.00004 0.00004 2.58598 R10 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74352 0.00000 0.00000 0.00003 0.00003 2.74355 R14 3.97448 0.00002 0.00000 -0.00035 -0.00035 3.97413 R15 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R16 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R17 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R18 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 A1 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A8 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12209 0.00000 0.00000 -0.00001 -0.00001 2.12208 A10 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A11 2.11241 0.00002 0.00000 0.00003 0.00003 2.11244 A12 2.10321 -0.00001 0.00000 -0.00004 -0.00004 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09828 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11808 0.00003 0.00000 0.00009 0.00009 2.11817 A20 1.98679 0.00002 0.00000 0.00019 0.00019 1.98698 A21 2.27717 0.00000 0.00000 -0.00002 -0.00002 2.27715 A22 1.70422 0.00003 0.00000 0.00006 0.00006 1.70428 A23 2.13295 0.00000 0.00000 -0.00002 -0.00002 2.13293 A24 2.16415 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74855 -0.00003 0.00000 -0.00036 -0.00036 1.74819 A26 1.97856 0.00000 0.00000 0.00004 0.00004 1.97860 A27 2.14321 0.00000 0.00000 -0.00002 -0.00002 2.14319 A28 2.11789 0.00000 0.00000 -0.00002 -0.00002 2.11786 A29 1.96297 0.00000 0.00000 0.00003 0.00003 1.96300 D1 -0.01479 0.00000 0.00000 0.00007 0.00007 -0.01472 D2 3.12827 0.00000 0.00000 0.00013 0.00013 3.12840 D3 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D4 -0.00787 0.00000 0.00000 0.00007 0.00007 -0.00780 D5 0.00142 0.00000 0.00000 0.00013 0.00013 0.00155 D6 -3.13278 0.00000 0.00000 0.00012 0.00012 -3.13267 D7 3.13776 0.00000 0.00000 0.00018 0.00018 3.13795 D8 0.00356 0.00000 0.00000 0.00017 0.00017 0.00373 D9 0.00336 0.00000 0.00000 -0.00030 -0.00030 0.00306 D10 3.02178 0.00000 0.00000 -0.00033 -0.00033 3.02145 D11 -3.13963 0.00000 0.00000 -0.00037 -0.00037 -3.14000 D12 -0.12121 0.00000 0.00000 -0.00039 -0.00039 -0.12161 D13 0.02006 0.00000 0.00000 0.00035 0.00035 0.02041 D14 3.03824 0.00000 0.00000 0.00020 0.00020 3.03844 D15 -2.99687 -0.00001 0.00000 0.00038 0.00038 -2.99649 D16 0.02131 0.00000 0.00000 0.00023 0.00023 0.02154 D17 2.79882 0.00000 0.00000 -0.00019 -0.00019 2.79862 D18 0.04731 0.00000 0.00000 -0.00016 -0.00016 0.04716 D19 -0.47098 0.00000 0.00000 -0.00022 -0.00022 -0.47120 D20 3.06071 0.00000 0.00000 -0.00019 -0.00019 3.06052 D21 -0.03396 0.00000 0.00000 -0.00017 -0.00017 -0.03413 D22 3.11835 0.00000 0.00000 -0.00017 -0.00017 3.11818 D23 -3.05282 0.00000 0.00000 -0.00003 -0.00003 -3.05284 D24 0.09949 0.00000 0.00000 -0.00003 -0.00003 0.09946 D25 -1.03556 -0.00002 0.00000 -0.00005 -0.00005 -1.03562 D26 -2.90624 0.00000 0.00000 0.00036 0.00036 -2.90588 D27 0.37573 -0.00001 0.00000 0.00017 0.00017 0.37590 D28 1.97963 -0.00002 0.00000 -0.00020 -0.00020 1.97943 D29 0.10896 0.00000 0.00000 0.00021 0.00021 0.10917 D30 -2.89226 0.00000 0.00000 0.00002 0.00002 -2.89224 D31 0.02343 0.00000 0.00000 -0.00007 -0.00007 0.02336 D32 -3.12586 0.00000 0.00000 -0.00006 -0.00006 -3.12592 D33 -3.12934 0.00000 0.00000 -0.00007 -0.00007 -3.12942 D34 0.00455 0.00000 0.00000 -0.00006 -0.00006 0.00449 D35 -1.78173 0.00000 0.00000 0.00018 0.00018 -1.78155 D36 -2.34461 0.00000 0.00000 0.00009 0.00009 -2.34451 D37 0.69753 0.00000 0.00000 -0.00025 -0.00025 0.69728 D38 2.87545 0.00000 0.00000 -0.00036 -0.00036 2.87509 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001022 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-8.193758D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4604 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1032 -DE/DX = 0.0 ! ! R15 R(11,16) 2.1599 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4259 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8154 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6619 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6004 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5733 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4499 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.5866 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0793 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.0324 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.5052 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6828 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.964 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3503 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2223 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8897 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.3568 -DE/DX = 0.0 ! ! A20 A(12,11,16) 113.8347 -DE/DX = 0.0 ! ! A21 A(11,12,13) 130.4721 -DE/DX = 0.0 ! ! A22 A(4,14,11) 97.6446 -DE/DX = 0.0 ! ! A23 A(4,14,15) 122.209 -DE/DX = 0.0 ! ! A24 A(4,14,16) 123.9967 -DE/DX = 0.0 ! ! A25 A(11,14,15) 100.1844 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3629 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.7967 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.3459 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.47 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8471 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2368 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4652 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4509 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0811 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4953 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7806 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2042 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1928 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 173.1354 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.8877 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -6.9451 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1496 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 174.0786 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -171.7079 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 1.2211 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) 160.3603 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) 2.7109 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) -26.985 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) 175.3656 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9457 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.6681 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) -174.9135 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) 5.7003 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) -59.3335 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) -166.5152 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) 21.5277 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) 113.4246 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) 6.2429 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) -165.7143 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3424 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.0986 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.2982 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.2609 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -102.0856 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) -134.336 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) 39.9655 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 164.7514 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|CT1515|21-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.5406707966,-1.1155817833,-0.274672869|C,1. 4681542465,-1.3889647237,0.5052885461|C,0.5079690437,-0.3529108137,0.8 767265239|C,0.7415579055,0.9974374136,0.3721286874|C,1.8999228713,1.21 86572744,-0.4880234368|C,2.7646004217,0.2209760986,-0.786570173|H,3.26 11942761,-1.8879993486,-0.5440491259|H,1.2844589543,-2.3936202217,0.88 49654738|H,2.0444751614,2.2286668979,-0.872594876|H,3.6368068128,0.385 4944666,-1.4154883414|O,-1.8004352116,1.0831556959,-0.3977301478|S,-2. 061502787,-0.3385801033,-0.2625941383|O,-1.7961274811,-1.4173467636,-1 .1564327695|C,-0.1735294011,1.9944555344,0.5749811096|H,-0.1316596478, 2.9345482765,0.0383642826|H,-0.921983134,1.9801548979,1.3597344367|C,- 0.6445171292,-0.680481498,1.5498362966|H,-1.2231601364,0.0444082345,2. 1103404522|H,-0.8471565616,-1.6986385345,1.8573100689||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0054082|RMSD=1.098e-009|RMSF=5.045e-006|Zero Point=0.1319974|Thermal=0.1421918|Dipole=0.1687934,0.5343987,0.990802| DipoleDeriv=-0.0596723,0.192978,-0.0018479,0.1409184,0.3056805,-0.1090 435,-0.0320153,-0.2332732,0.0303855,-0.5015055,-0.2700352,0.1082191,0. 1424394,-0.2381761,-0.0305836,0.1694848,0.245226,-0.3920544,0.7787137, 0.373866,-0.0835401,-0.2535492,0.2779828,0.1641719,-0.1937723,-0.18388 74,0.2083199,-0.3177298,0.341093,-0.0568572,0.192076,-0.6698216,-0.029 7824,-0.0062635,-0.0943711,-0.179794,0.162974,-0.2986119,-0.051449,-0. 034083,-0.1148677,0.0576268,-0.1238641,0.1890535,-0.0415202,-0.3899784 ,0.1741297,0.0142283,0.0730497,-0.5155689,-0.0070804,0.0628148,-0.0063 326,-0.2607189,0.2271417,-0.0655252,-0.0203031,-0.1600253,0.1578606,0. 0674359,-0.02142,0.0332254,0.1336156,0.0934235,0.0166709,0.0289956,0.0 103819,0.2792983,-0.0744961,0.0291078,-0.0575835,0.1703326,0.0940922,0 .0536731,0.0166261,0.0605004,0.2506775,-0.0466282,0.008304,-0.0676533, 0.1390597,0.2891624,-0.0075332,-0.0537472,0.0610719,0.0868874,-0.00939 84,-0.1031162,0.0222872,0.2078387,-0.4382155,0.2382072,0.055687,0.3193 224,-0.49254,0.0195262,-0.2592801,0.1970258,-0.6255842,0.4624634,-0.16 23484,-0.0157551,0.0585171,1.2271237,0.156542,0.8083019,0.5254127,1.56 25459,-0.15228,0.1972508,0.1570289,-0.5363314,-0.7814122,-0.2504959,-0 .3818696,-0.4992737,-0.8207908,0.2592673,-0.4081478,0.10531,-0.0342241 ,-0.0642975,0.0845872,0.223796,-0.0913658,-0.0894307,0.0987012,-0.0018 006,0.0135062,-0.0161647,0.3191229,-0.0184942,0.0072691,-0.1202124,0.1 452226,0.1346609,-0.0764827,-0.0441962,-0.0216526,0.1078854,0.0311001, -0.0508404,0.1713804,0.1584008,-1.161694,-0.4057497,-0.1018563,-0.0201 656,-0.4716807,0.0222495,-0.188475,-0.0490665,-0.8272947,0.2420296,0.0 556454,-0.0594179,-0.0666099,0.0535248,0.1030137,0.0336199,0.0455809,0 .2636525,0.1784696,0.0527456,-0.0106329,0.0844814,0.2822567,-0.1302399 ,0.0182081,-0.0261818,0.2178255|Polar=131.8290423,-0.0324125,127.25010 61,-19.6976094,-1.8949208,60.3364876|HyperPolar=61.3678907,168.246763, 3.0121216,120.3498354,-297.0790482,-73.9900483,81.0863526,-204.3101211 ,-28.3824287,-110.3957139|PG=C01 [X(C8H8O2S1)]|NImag=1||0.58579645,0.0 0065774,0.54307019,-0.29413220,-0.10916364,0.36379203,-0.34344217,-0.0 4198978,0.19770529,0.60153253,-0.08813749,-0.09446734,0.06747729,-0.00 176964,0.51801380,0.21002793,0.03575906,-0.20711202,-0.30252524,-0.097 89026,0.35959645,-0.05406324,-0.00251434,0.04025606,-0.12588878,0.0937 9908,0.01029561,0.62437098,0.02197640,0.01679031,-0.01853589,0.0871665 5,-0.17723586,-0.03114825,-0.01272765,0.59022135,0.03184607,-0.0022203 0,-0.01546726,0.01788306,-0.03742728,-0.06999235,-0.25847356,-0.090661 01,0.33220485,-0.01463944,-0.01495015,0.01108253,0.01903732,0.01143302 ,-0.01075897,-0.08631386,-0.04438744,0.02551783,0.57822392,0.00698676, 0.00323291,-0.00603902,0.00785013,-0.03804320,0.00830175,0.00135193,-0 .21685063,0.03899780,-0.14413546,0.65655285,0.00529992,0.00723564,-0.0 0901451,-0.01056110,0.00334161,0.01214752,0.01393201,0.06419059,-0.094 35068,-0.21659190,-0.07272664,0.30634853,0.02121245,0.04157996,-0.0214 4343,-0.02229741,0.00601330,0.01353336,0.00680699,-0.02901146,0.006993 82,-0.17457133,-0.04271237,0.08990446,0.54197626,0.01016938,-0.0672998 7,0.01309953,0.00899823,-0.00893471,-0.00380728,-0.02839046,-0.0103785 4,0.02351606,-0.04612922,-0.06077701,0.03140758,-0.18681043,0.65722542 ,-0.01306419,-0.00718197,0.01641459,0.01184512,-0.00175407,-0.00811888 ,0.00690676,0.02114148,-0.00634467,0.08593530,0.03303927,-0.13561864,- 0.21727611,-0.02289207,0.29252198,-0.07477690,-0.05414819,0.02001433,- 0.00148975,-0.02977234,0.01304304,-0.00986607,0.00421910,0.00276852,-0 .04542332,0.02241693,0.02787384,-0.24939324,0.22790580,0.06317034,0.52 601949,-0.00351224,-0.23786989,0.04876339,-0.05767912,-0.01015422,0.04 338307,0.02167325,-0.01275186,-0.01044214,0.04320150,-0.00720069,-0.02 435948,0.18376226,-0.30835593,-0.05299067,-0.16815012,0.67507914,0.005 90729,0.08173341,-0.09357704,0.02164559,0.02418361,-0.01397212,-0.0025 8475,-0.00006028,-0.00241573,0.02326613,-0.01084847,-0.00567007,0.0752 6862,-0.08256758,-0.08692050,-0.21396823,-0.03602845,0.28723731,-0.117 37286,0.08539507,0.02621843,-0.02769466,0.01599151,0.01800501,0.000197 40,0.00117610,0.00504761,0.00013477,-0.00058781,-0.00009063,0.00043509 ,-0.00038214,0.00122673,0.00403554,0.00481414,0.00073466,0.14126202,0. 08554849,-0.12712870,-0.03406146,0.00416132,0.00448932,-0.00209422,0.0 0112088,-0.00057395,0.00165488,-0.00021991,0.00048576,0.00004970,-0.00 054019,-0.00228222,0.00155428,0.01644914,-0.03512454,0.00052164,-0.105 41069,0.16014539,0.02600747,-0.03386361,-0.05135885,0.02135109,-0.0101 3932,-0.00508168,0.00527044,0.00183820,0.00459475,-0.00013970,-0.00007 802,-0.00001643,0.00118838,0.00152434,0.00083155,-0.00236336,0.0081745 5,0.00657732,-0.04963788,0.03285276,0.04737539,-0.00971918,-0.02379233 ,0.01661025,-0.04118197,-0.02897385,0.00748533,0.00254028,0.02023430,- 0.00229603,-0.00089050,0.00118778,0.00158020,-0.00000561,0.00014344,-0 .00002045,0.00038625,0.00062380,0.00479457,-0.00108911,-0.00075551,-0. 00062638,0.05262417,-0.01291678,-0.01249209,0.01346970,-0.02911321,-0. 19184365,0.05817604,0.01004762,-0.03296721,0.00376488,0.00117276,-0.00 091595,-0.00027794,0.00065597,0.00030498,-0.00043238,0.00019016,0.0011 6995,0.00153739,-0.00062723,0.00079074,-0.00042924,0.03022393,0.237710 51,0.01378903,0.02041033,-0.00837160,0.00711063,0.05820527,-0.06083621 ,0.00120999,-0.00278048,0.00691037,0.00123007,-0.00063356,0.00113870,0 .00003291,-0.00013308,0.00000208,0.00485605,0.00164310,0.00421871,-0.0 0063496,-0.00036142,-0.00181281,-0.02767531,-0.07582085,0.06010042,0.0 0094513,0.00208829,0.00430154,0.00036239,-0.00017495,-0.00028076,-0.00 161723,0.00085137,0.00229704,-0.00903990,-0.02112558,0.01663600,-0.039 30768,-0.02426525,0.00491031,0.00186694,0.02130689,-0.00284075,-0.0000 4760,0.00021975,-0.00038916,-0.00027180,-0.00017356,-0.00038699,0.0498 1513,0.00221829,-0.00173192,0.00134300,0.00071605,0.00016354,-0.000651 32,-0.00056710,0.00120996,0.00064915,-0.00954663,-0.00917427,0.0109931 6,-0.02375754,-0.19244419,0.05870539,0.00907168,-0.03720458,0.00615436 ,-0.00008631,-0.00037206,0.00001662,-0.00010333,-0.00024320,-0.0001083 8,0.02158486,0.23931768,0.00400139,0.00107809,0.00508396,-0.00026159,- 0.00013965,0.00022137,0.00257833,0.00025231,0.00014704,0.01366959,0.01 789858,-0.00792848,0.00455274,0.05901320,-0.06199848,0.00064707,-0.001 59494,0.00664511,-0.00029889,-0.00018742,-0.00028944,-0.00039989,-0.00 005765,-0.00064379,-0.02442909,-0.07602164,0.06084248,-0.00556447,-0.0 1038572,0.01081851,0.00080551,0.00009397,0.00061387,-0.00006884,0.0000 0835,0.00005374,0.00178616,0.00184920,0.00352704,-0.02739109,0.0095351 2,0.01912120,-0.15545920,-0.02355381,0.08314770,0.00049683,-0.00005407 ,-0.00039198,-0.00010458,-0.00013468,-0.00009161,-0.00067741,0.0004026 1,-0.00118523,0.18654821,-0.02150510,-0.01393363,0.02000990,0.00016542 ,-0.00286244,0.00107683,-0.00006577,-0.00001265,0.00005827,0.00238742, -0.00133050,0.00104802,0.02072973,0.00043679,-0.01256316,-0.02342420,- 0.03856558,0.01499468,-0.00054706,-0.00050895,0.00047907,-0.00041453,- 0.00006931,0.00020203,0.00048710,-0.00016111,-0.00091265,0.02180355,0. 05686093,0.01390287,0.01246857,-0.00622449,0.00057150,0.00120172,0.001 05874,0.00024213,0.00026322,0.00000927,0.00342071,0.00090957,0.0051449 5,0.01620326,-0.00512374,-0.00397268,0.08294615,0.01523893,-0.10073327 ,-0.00025665,0.00014057,0.00001413,-0.00002136,0.00002384,-0.00030086, -0.00122234,-0.00083821,-0.00123319,-0.11543165,-0.02392455,0.10652217 ,-0.00444684,-0.00713773,0.00488427,0.00687792,-0.00317338,-0.00484579 ,-0.02285740,-0.01364918,0.01387873,-0.03564009,0.03384881,-0.00211493 ,0.00955772,-0.00293180,-0.00760557,-0.00331360,0.00975126,-0.00055616 ,0.00008244,-0.00002024,0.00007404,0.00000570,-0.00023175,0.00013248,0 .00001857,0.00024128,0.00019066,0.00043323,0.00010402,-0.00010548,0.02 659560,-0.00524649,-0.00916052,0.00604700,0.00948403,-0.00404467,-0.00 625004,-0.02698981,-0.01923536,0.02073040,-0.02750522,0.03845031,0.003 02246,0.01171519,-0.00276470,-0.00828734,-0.00386297,0.01161162,-0.000 85664,-0.00020681,0.00028336,0.00012479,-0.00011312,-0.00013489,-0.000 02428,0.00001767,-0.00026451,0.00022988,0.00023980,0.00001237,-0.00008 168,0.03285606,0.40123454,-0.00184515,-0.00241139,0.00177327,0.0020393 3,-0.00104531,-0.00130722,-0.00857982,-0.00668887,0.00489254,-0.013824 29,0.01581681,0.00170362,0.00456298,-0.00115953,-0.00298357,-0.0013223 9,0.00392399,-0.00004729,0.00014353,-0.00020781,-0.00005444,-0.0000517 4,-0.00016128,-0.00001320,-0.00017578,0.00028597,-0.00020215,0.0001621 3,0.00007289,-0.00023434,0.00139884,-0.03543151,0.03613191,-0.00159053 ,-0.00137912,0.00131396,0.00272672,-0.00133797,-0.00114085,-0.02543459 ,-0.00707387,0.00211929,-0.00457447,0.00633740,-0.00064066,0.00143174, -0.00010532,-0.00122034,-0.00000130,0.00224298,-0.00026524,0.00002045, -0.00011742,-0.00015356,-0.00042032,-0.00007234,-0.00023923,-0.0000216 5,-0.00005487,-0.00020000,-0.00011959,-0.00001185,-0.00006503,-0.03598 361,-0.06478501,0.00072205,0.08911484,0.00359190,0.00637223,-0.0041995 2,-0.00693550,0.00193902,0.00391181,0.01895290,0.01343773,-0.01153376, 0.01587181,-0.02263394,-0.00114682,-0.00785322,0.00157457,0.00548123,0 .00329017,-0.00797306,0.00014890,0.00015350,-0.00002056,-0.00000682,0. 00068117,0.00066571,0.00020078,-0.00004422,0.00017459,-0.00030204,-0.0 0040637,-0.00007261,0.00026712,-0.05547226,-0.38194713,0.04884589,0.01 125078,0.69986304,-0.00380580,-0.00612510,0.00441312,0.00849578,-0.004 95729,-0.00687788,-0.03878943,-0.01108775,0.01883680,-0.00987199,0.018 48726,-0.00014890,0.00418323,-0.00149315,-0.00310283,-0.00108570,0.006 23836,-0.00171328,-0.00028116,0.00073071,0.00035214,0.00027158,0.00062 006,0.00033249,0.00014372,-0.00041158,0.00044121,-0.00026637,-0.000130 95,0.00059177,-0.01518482,-0.00964121,-0.02284385,-0.03853904,0.215536 06,0.20274841,-0.00024411,-0.00073121,0.00054517,0.00028452,-0.0008177 1,-0.00163711,-0.00340585,-0.00034523,0.00160346,-0.00119857,0.0008900 6,-0.00000055,0.00031575,-0.00031197,-0.00017101,-0.00016601,0.0004004 0,-0.00034793,0.00002495,0.00018918,0.00016563,0.00039531,0.00024835,0 .00033224,0.00004579,0.00000076,0.00008696,0.00000786,-0.00001283,0.00 015554,0.00110691,-0.01097858,0.00075908,-0.02844774,0.07477561,0.0468 5144,0.02267827,0.00043208,0.00058602,-0.00043291,-0.00086020,0.001437 36,0.00123480,0.00495823,0.00090867,-0.00478473,0.00021801,-0.00232107 ,-0.00010149,0.00012055,0.00034138,-0.00000207,-0.00059059,-0.00039149 ,0.00050277,0.00010759,-0.00034308,-0.00012542,-0.00041376,-0.00070282 ,-0.00012336,0.00005271,0.00012488,-0.00001134,0.00031718,0.00008611,- 0.00029452,0.00948047,-0.02069228,-0.01929156,0.06045881,-0.29396930,- 0.20469814,-0.06157497,0.31441058,0.00034125,0.00078453,-0.00045858,-0 .00156598,0.00094931,0.00128786,0.00458901,0.00015835,-0.00440377,-0.0 0031415,-0.00128692,0.00010074,0.00021503,0.00008665,-0.00006112,-0.00 029846,-0.00035036,0.00058966,0.00016970,-0.00037750,-0.00017621,0.000 01409,-0.00029398,-0.00007861,-0.00002228,0.00021345,-0.00017379,0.000 23725,0.00007857,-0.00035286,0.00527502,0.00806261,-0.00233493,0.04844 932,-0.23839338,-0.18228364,-0.04744638,0.23314242,0.19712941,0.007932 11,0.01148050,-0.00811728,-0.00958897,0.00489688,0.00816024,0.03614034 ,0.04507467,-0.03200397,-0.21260663,0.15363999,0.04229165,-0.05802038, 0.02594937,0.03548198,0.00426801,-0.01920517,0.00346964,-0.00033997,0. 00017876,-0.00016217,-0.00003589,0.00010263,-0.00023590,-0.00142420,-0 .00069017,0.00090286,-0.00055911,0.00028086,0.00024022,0.03481157,0.05 099785,0.01329978,0.00679088,-0.03420877,0.01907894,0.00135008,-0.0028 1377,-0.00042188,0.38601711,-0.00275301,-0.00375382,0.00266068,0.00272 711,-0.00428957,-0.00083977,0.01110317,-0.05199788,0.01079312,0.209555 89,-0.28751094,-0.04168236,0.02171095,-0.00186964,-0.01514457,-0.00276 357,0.00706683,0.00035764,0.00004382,-0.00000667,-0.00001976,0.0004450 7,-0.00038480,-0.00013671,-0.00056672,0.00048593,0.00051641,0.00014050 ,0.00008678,0.00011375,-0.00273258,-0.00317638,-0.00454744,-0.00626053 ,-0.00644373,-0.00093340,0.00071344,-0.00037586,-0.00023376,-0.2236314 1,0.57013991,0.00170018,0.00317276,-0.00196847,-0.00161835,0.00308011, 0.00346961,0.00337994,0.01484425,-0.00031272,0.05828188,-0.06137515,-0 .07179411,0.01917518,-0.01219651,-0.00363633,0.00395222,-0.00259102,-0 .00002074,-0.00016924,-0.00007135,-0.00025239,-0.00029500,0.00034403,- 0.00016265,0.00101025,-0.00029018,-0.00092162,-0.00011384,-0.00038245, 0.00010843,0.00986618,0.01573164,-0.00292035,0.00156815,-0.01126089,0. 00724459,0.00020090,-0.00093414,-0.00036272,-0.18209582,-0.03532754,0. 29403645,0.00020756,0.00034005,-0.00034167,-0.00046714,0.00057313,-0.0 0030608,0.00108287,0.00205468,0.00407753,0.00174367,0.02270383,-0.0070 8439,-0.00221760,0.00083147,-0.00112191,0.00019873,-0.00056702,0.00000 947,0.00002273,-0.00000225,0.00004049,0.00000983,0.00011366,0.00015462 ,-0.00061436,0.00015533,0.00047931,0.00008281,0.00003568,0.00014828,-0 .00094705,-0.00118607,0.00046756,-0.00050323,-0.00118108,0.00009112,0. 00007383,0.00011303,0.00003427,-0.03781599,-0.00979893,0.00186380,0.03 842819,-0.00023734,-0.00048518,0.00025046,0.00000312,-0.00036212,-0.00 048592,0.00202291,-0.00144174,0.00269289,0.01078249,-0.03142031,0.0111 3651,0.00100381,-0.00103351,-0.00158544,-0.00063450,0.00045347,0.00017 531,0.00006130,-0.00004402,0.00003096,0.00009985,-0.00008666,0.0001042 7,0.00042637,0.00028727,-0.00017421,0.00019261,0.00011728,-0.00000836, -0.00149943,-0.00293338,0.00044170,-0.00022839,-0.00000747,-0.00114538 ,-0.00020835,0.00037600,0.00045132,-0.00765280,-0.17693774,0.07973754, -0.00272523,0.21519792,0.00030859,0.00062079,-0.00047724,-0.00065094,0 .00013866,-0.00012722,0.00381546,0.00187498,0.00298035,0.00197893,-0.0 0031498,0.00468118,-0.00218779,-0.00087144,-0.00060787,0.00049341,-0.0 0087262,-0.00010485,0.00001293,0.00003763,0.00003679,0.00007229,0.0000 6279,0.00012564,0.00039688,-0.00016805,0.00016229,0.00005129,0.0000012 2,0.00021946,0.00146226,0.00095860,0.00082926,-0.00106470,-0.00228197, 0.00113884,0.00037248,0.00003523,-0.00022803,-0.00108234,0.08349803,-0 .08528274,-0.01090812,-0.09925496,0.08539898,-0.00012734,-0.00010730,0 .00029020,0.00015405,-0.00035264,-0.00003884,-0.00195206,-0.00068550,- 0.00036167,-0.02366663,0.01385936,0.01933244,0.00179624,0.00233605,0.0 0349723,-0.00030747,0.00030668,-0.00015144,0.00000892,0.00001085,0.000 00817,0.00000448,0.00002212,-0.00006779,0.00002922,0.00007397,-0.00007 533,-0.00032555,-0.00007349,-0.00027674,-0.00440038,-0.00359475,-0.004 46001,-0.00113501,-0.00093900,-0.00116102,0.00016611,-0.00018997,-0.00 033674,-0.11663997,-0.00268856,0.09283394,0.00119668,-0.00217262,0.008 42279,0.14379562,-0.00013227,-0.00000400,0.00018269,0.00006113,0.00004 759,0.00017338,-0.00001330,-0.00222942,-0.00070903,0.01882908,0.001159 14,-0.01472130,0.00300175,-0.00108171,0.00151983,0.00026318,0.00048747 ,-0.00036021,0.00002990,-0.00004956,-0.00002003,-0.00003883,0.00000993 ,-0.00003034,-0.00006656,-0.00002248,0.00002353,-0.00011093,-0.0001169 4,-0.00020286,-0.00417867,-0.00397610,-0.00513253,-0.00173222,-0.00103 989,-0.00243264,-0.00008345,0.00020778,0.00017159,0.00104130,-0.033995 73,0.00324268,-0.01121984,-0.00191656,0.01663417,-0.00662543,0.0440204 3,-0.00072492,-0.00141426,0.00110625,0.00119376,-0.00054319,-0.0009184 5,-0.00437712,-0.00362247,0.00165694,0.00738909,0.00289848,-0.00253300 ,0.00476007,0.00038474,0.00204867,-0.00093208,0.00193178,-0.00024570,0 .00004063,-0.00003418,0.00001961,-0.00001176,-0.00009930,0.00001856,-0 .00005504,0.00011606,-0.00003700,-0.00009063,-0.00006063,-0.00042451,- 0.01018681,-0.01050356,-0.01117848,-0.00091593,0.00161792,-0.00232378, -0.00035319,0.00043437,0.00018307,0.10525816,0.00056724,-0.13253513,0. 01283512,0.00779440,-0.00817447,-0.11762917,0.00088905,0.15245011,0.01 113066,0.01700183,-0.01116036,-0.05947025,0.02360030,0.03847110,-0.297 56280,-0.05950218,0.13966089,0.01220158,-0.06925994,0.01327582,-0.0116 0838,0.00425855,0.00929786,0.00388258,-0.01713631,0.00271757,0.0000645 5,-0.00088961,-0.00023305,-0.00168834,0.00006703,-0.00003449,-0.000013 82,0.00044585,-0.00042690,0.00012732,0.00007411,-0.00053618,0.03244845 ,0.04216705,0.00797833,-0.00203764,-0.02612265,0.04118534,0.00807222,- 0.00942605,-0.00904652,-0.04491011,0.00575475,-0.01146336,-0.00045362, 0.00110454,-0.00172108,0.00095041,0.00144122,0.00437921,0.46745738,0.0 0268950,-0.00203151,-0.00063970,0.01834309,0.00625343,-0.00891233,-0.0 8229917,-0.09077129,0.04584864,-0.02647308,-0.02102096,0.02189300,0.00 087480,-0.00259135,0.00120321,-0.00075985,0.00015266,0.00049710,0.0000 4648,0.00019777,-0.00041150,0.00063330,-0.00114062,-0.00042678,-0.0006 3233,-0.00016713,0.00038487,0.00012039,0.00005864,-0.00021578,0.004598 24,-0.00282568,0.00714310,0.00212574,-0.01177126,0.00046942,-0.0024586 7,0.00140933,-0.00286588,-0.00369286,-0.00621916,0.00302272,-0.0003918 9,0.00025194,-0.00011598,0.00035594,-0.00204987,0.00030333,0.05136256, 0.45659167,0.00127040,0.00028132,0.00049718,0.02336436,-0.00486013,-0. 00343666,0.19606699,0.05584675,-0.16959696,0.01937982,0.01061284,-0.00 579539,-0.00084246,0.00171813,0.00239186,0.00066921,-0.00150092,0.0002 9115,-0.00014643,-0.00005221,-0.00057309,0.00001914,-0.00020993,-0.000 87531,0.00004347,-0.00006999,-0.00023763,-0.00026192,-0.00007587,-0.00 019424,0.00783527,0.02148608,0.00015257,-0.00041356,-0.01208088,0.0087 2636,0.00020190,-0.00603520,-0.01003558,-0.00990459,-0.00013239,-0.005 41528,-0.00032107,-0.00008384,-0.00058362,0.00042275,0.00028753,0.0009 0106,-0.29774164,-0.05044732,0.31624407,-0.00116704,-0.00089278,0.0009 6548,0.00142407,-0.00109372,0.00295867,-0.03000358,0.01250657,0.024583 75,-0.00336399,0.00310056,-0.00065181,0.00101590,-0.00018155,-0.000807 13,-0.00024459,0.00136586,-0.00012336,-0.00029976,0.00000818,-0.000160 45,0.00009937,-0.00006748,0.00001993,-0.00000724,-0.00007271,-0.000020 06,-0.00002556,-0.00001981,0.00005695,-0.00288091,-0.00226671,-0.00053 322,0.00018275,0.00063562,-0.00791360,-0.00075557,-0.00002669,-0.00001 408,0.00331305,-0.00114256,0.00175119,0.00010629,-0.00016732,0.0003061 9,0.00035991,-0.00046458,-0.00045816,-0.07879055,0.06620449,0.05163669 ,0.10643586,0.00019558,0.00098243,-0.00045998,-0.00162181,0.00019229,0 .00065664,0.00437463,0.00642527,-0.00217519,0.00095866,-0.00165953,0.0 0003694,-0.00081119,0.00008684,0.00035483,0.00038269,-0.00073714,-0.00 003403,0.00008648,-0.00010546,0.00002136,-0.00001617,-0.00005356,0.000 01636,0.00004164,0.00007563,-0.00002561,-0.00000975,0.00000547,0.00001 956,0.00095365,-0.00017621,-0.00015095,-0.00218885,0.00134965,-0.00326 676,0.00023772,0.00046557,0.00029368,-0.00255805,-0.00079422,0.0009410 0,0.00018782,0.00022943,-0.00018484,0.00027986,0.00049396,-0.00034385, 0.06788714,-0.11959216,-0.06469223,-0.07918496,0.13479264,-0.00076265, -0.00120549,0.00096634,0.00451624,0.00038280,0.00255155,0.01326922,-0. 01218909,-0.00548330,-0.00241038,0.00378034,-0.00192122,0.00114441,-0. 00045019,-0.00063125,-0.00032453,0.00142848,-0.00003191,-0.00024069,-0 .00010413,-0.00039753,-0.00000420,-0.00001658,0.00003694,-0.00005347,0 .00000927,-0.00000603,0.00004144,0.00001307,-0.00000947,-0.00279304,-0 .00388666,-0.00067358,-0.00675502,-0.00112992,-0.01972572,-0.00127956, 0.00151796,0.00090350,0.00453989,0.00053531,0.00045072,0.00011168,0.00 009351,0.00019843,-0.00031152,0.00037648,0.00002297,0.06419040,-0.0665 0855,-0.08234189,-0.07326577,0.07704507,0.09986456,-0.00007131,-0.0005 1558,0.00018950,-0.00168258,-0.00079757,-0.00105873,-0.01210727,-0.027 88936,0.01480549,-0.00120112,0.00180260,0.00408312,0.00026470,-0.00061 917,-0.00010787,-0.00021439,0.00035600,-0.00012276,0.00005827,0.000122 76,0.00015152,-0.00065868,0.00049310,0.00049800,-0.00004058,-0.0000319 6,0.00018749,0.00000709,0.00000666,0.00002764,-0.00147104,-0.00074636, -0.00074237,0.00000294,0.00396023,-0.00340754,-0.00030543,-0.00035984, 0.00014470,0.00132241,0.00014284,0.00017186,-0.00013380,-0.00017084,-0 .00007786,0.00009213,-0.00000216,-0.00012132,-0.03979486,-0.03064645,0 .00872347,0.00460111,0.01080554,0.00038649,0.05133230,-0.00002507,-0.0 0067456,0.00022746,0.00029162,-0.00029791,-0.00059224,-0.01583790,-0.0 1254929,0.01124627,-0.00106346,0.00097951,0.00065900,0.00032661,-0.000 15681,-0.00016499,-0.00008121,0.00030576,-0.00005163,-0.00005784,0.000 16740,0.00003162,0.00034925,0.00038346,-0.00020294,-0.00002713,-0.0000 5351,0.00003013,-0.00004764,-0.00003030,0.00004333,-0.00080793,-0.0002 6433,-0.00030156,0.00293342,0.00050423,0.00423877,0.00006720,-0.001555 79,-0.00058852,0.00081077,-0.00002290,0.00031319,-0.00003615,-0.000244 22,0.00020293,0.00018410,0.00005555,-0.00031630,-0.03282733,-0.2047344 9,0.05000862,0.00175904,-0.02198113,0.00030812,0.04408999,0.24016948,- 0.00006623,0.00004302,-0.00001663,-0.00053943,-0.00020328,-0.00255072, 0.01099247,0.01635967,-0.00386322,0.00275976,0.00256445,0.00352503,0.0 0003119,-0.00005564,-0.00021357,-0.00013920,0.00000402,-0.00010637,0.0 0015768,0.00000956,0.00021144,0.00055434,-0.00019960,0.00021069,0.0001 1622,0.00007296,0.00012798,0.00005931,0.00001596,0.00001157,-0.0016060 5,-0.00142836,-0.00069082,-0.00256296,0.00632763,-0.00580244,-0.000037 58,-0.00003683,0.00075049,0.00130229,-0.00004516,0.00027540,-0.0002302 2,-0.00017062,-0.00018511,0.00006182,0.00010704,-0.00003752,0.01120936 ,0.04977902,-0.05011771,0.00166816,-0.00805239,0.00622621,-0.02373073, -0.06509118,0.05224486||0.00000090,0.00000044,0.00000228,0.00000062,-0 .00000026,-0.00000009,-0.00000557,0.00000061,0.00000595,-0.00000098,0. 00000370,-0.00000623,0.00000072,0.00000039,0.00000202,-0.00000050,-0.0 0000021,-0.00000090,-0.00000053,-0.00000031,-0.00000065,-0.00000181,-0 .00000070,-0.00000328,0.00000027,-0.00000009,-0.00000016,0.00000053,0. 00000042,0.00000093,0.00000497,0.00000250,0.00000017,0.00000820,-0.000 00155,0.00001130,0.00000132,0.00000142,0.00000284,-0.00001636,-0.00001 373,-0.00001783,0.00000631,0.00000454,0.00000945,0.00000371,0.00000051 ,0.00000373,-0.00000042,0.00000140,-0.00000901,-0.00000160,-0.00000190 ,-0.00000271,0.00000021,0.00000281,0.00000217|||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 16:19:51 2017.