Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6464. 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 20-Oct-2016 ****************************************** %chk=H:\yr3 comp lab\xylso2 pm6 TS Endo.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 -3.04147 2.03533 0. C -2.07906 3.07437 0.36366 C -2.30705 4.41828 -0.16227 C -3.4556 4.62881 -1.03702 C -4.32026 3.62912 -1.32885 C -4.10554 2.29986 -0.79352 H -2.8657 1.0372 0.39947 H -3.59408 5.63313 -1.43836 H -5.18575 3.78618 -1.96845 H -4.82685 1.52626 -1.05672 C -1.38987 5.41656 0.03394 C -0.93929 2.75391 1.0529 H -0.33887 3.4832 1.57973 H -0.72896 1.73978 1.3631 H -0.66144 5.4171 0.8381 H -1.43092 6.35202 -0.51131 S 0.5075 3.14895 -0.83482 O 0.20083 4.56216 -0.93778 O 0.2679 2.06518 -1.72494 Add virtual bond connecting atoms O18 and C11 Dist= 3.87D+00. Add virtual bond connecting atoms O18 and H15 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4622 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3535 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.461 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.37 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.459 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3698 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3536 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.449 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0876 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.085 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0835 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.0505 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(15,18) 2.1513 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4498 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4228 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6261 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9796 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3939 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.4767 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4302 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 121.7417 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1246 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.9514 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.5191 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.7059 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9732 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3176 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2123 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.9031 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.8835 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8238 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.5422 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6335 calculate D2E/DX2 analytically ! ! A19 A(3,11,15) 123.7828 calculate D2E/DX2 analytically ! ! A20 A(3,11,16) 122.1232 calculate D2E/DX2 analytically ! ! A21 A(3,11,18) 98.5042 calculate D2E/DX2 analytically ! ! A22 A(15,11,16) 113.4507 calculate D2E/DX2 analytically ! ! A23 A(16,11,18) 98.6648 calculate D2E/DX2 analytically ! ! A24 A(2,12,13) 123.3093 calculate D2E/DX2 analytically ! ! A25 A(2,12,14) 121.7099 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 112.6252 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 131.4883 calculate D2E/DX2 analytically ! ! A28 A(11,18,17) 122.4538 calculate D2E/DX2 analytically ! ! A29 A(15,18,17) 114.4275 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0226 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -173.2894 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.7851 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) 6.9028 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.8111 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4636 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.3896 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.3356 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4233 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -174.1569 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 171.7954 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,11) -0.9382 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,13) -162.5609 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) -1.2814 calculate D2E/DX2 analytically ! ! D15 D(3,2,12,13) 24.4177 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,14) -174.3029 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 2.1128 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -178.5445 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) 174.8792 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,8) -5.7782 calculate D2E/DX2 analytically ! ! D21 D(2,3,11,15) -22.8065 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,16) 166.9954 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,18) 61.1081 calculate D2E/DX2 analytically ! ! D24 D(4,3,11,15) 164.6335 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,16) -5.5646 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,18) -111.4519 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -1.3264 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 179.0626 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.3594 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.2517 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.1668 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.9025 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.4597 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.2761 calculate D2E/DX2 analytically ! ! D35 D(3,11,18,17) -40.1431 calculate D2E/DX2 analytically ! ! D36 D(16,11,18,17) -164.6598 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,11) 101.6596 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,15) 134.4597 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 -3.041475 2.035330 0.000000 2 6 0 -2.079059 3.074372 0.363656 3 6 0 -2.307051 4.418281 -0.162265 4 6 0 -3.455597 4.628814 -1.037020 5 6 0 -4.320257 3.629119 -1.328853 6 6 0 -4.105537 2.299864 -0.793518 7 1 0 -2.865702 1.037201 0.399472 8 1 0 -3.594077 5.633133 -1.438360 9 1 0 -5.185754 3.786182 -1.968451 10 1 0 -4.826855 1.526257 -1.056724 11 6 0 -1.389867 5.416561 0.033943 12 6 0 -0.939290 2.753907 1.052899 13 1 0 -0.338871 3.483196 1.579731 14 1 0 -0.728957 1.739780 1.363104 15 1 0 -0.661439 5.417097 0.838104 16 1 0 -1.430916 6.352024 -0.511313 17 16 0 0.507499 3.148945 -0.834815 18 8 0 0.200825 4.562155 -0.937778 19 8 0 0.267898 2.065183 -1.724936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462224 0.000000 3 C 2.498833 1.461049 0.000000 4 C 2.823662 2.504604 1.458999 0.000000 5 C 2.437478 2.862743 2.456970 1.353585 0.000000 6 C 1.353469 2.458765 2.849688 2.430169 1.449002 7 H 1.089374 2.184069 3.472656 3.912949 3.438150 8 H 3.913877 3.477039 2.181907 1.090370 2.134339 9 H 3.396795 3.949297 3.456702 2.137998 1.087584 10 H 2.136212 3.458977 3.938689 3.392137 2.180074 11 C 3.763201 2.463645 1.369776 2.456572 3.693149 12 C 2.458481 1.369973 2.473365 3.770257 4.227254 13 H 3.449048 2.161997 2.789743 4.227743 4.932807 14 H 2.700582 2.145415 3.462874 4.641301 4.869668 15 H 4.219400 2.779048 2.169426 3.456125 4.612973 16 H 4.635643 3.453790 2.151467 2.710194 4.053502 17 S 3.812122 2.851697 3.159941 4.235213 4.876666 18 O 4.216252 3.017466 2.628985 3.658376 4.632891 19 O 3.732056 3.299831 3.822221 4.572729 4.863532 6 7 8 9 10 6 C 0.000000 7 H 2.134182 0.000000 8 H 3.433379 5.003074 0.000000 9 H 2.180935 4.306576 2.495127 0.000000 10 H 1.089975 2.491145 4.304860 2.463192 0.000000 11 C 4.215846 4.635784 2.659534 4.590912 5.304423 12 C 3.693309 2.661787 4.641574 5.312872 4.590294 13 H 4.606556 3.709552 4.932288 6.014455 5.560801 14 H 4.045492 2.447015 5.587066 5.928749 4.763814 15 H 4.923530 4.922871 3.718780 5.568309 6.006638 16 H 4.863459 5.579918 2.460790 4.775521 5.926036 17 S 4.690708 4.166703 4.833051 5.839891 5.580116 18 O 4.866572 4.859745 3.974778 5.538922 5.874384 19 O 4.477672 3.922921 5.265667 5.723937 5.166571 11 12 13 14 15 11 C 0.000000 12 C 2.886350 0.000000 13 H 2.689229 1.081627 0.000000 14 H 3.965122 1.081166 1.799609 0.000000 15 H 1.085027 2.686246 2.096195 3.715218 0.000000 16 H 1.083550 3.954099 3.714189 5.027821 1.813039 17 S 3.081691 2.410958 2.580329 2.888844 3.051162 18 O 2.050501 2.921030 2.791644 3.758238 2.151321 19 O 4.132018 3.106125 3.646883 3.261226 4.320668 16 17 18 19 16 H 0.000000 17 S 3.757901 0.000000 18 O 2.459285 1.449763 0.000000 19 O 4.768213 1.422766 2.618967 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 -1.477934 -1.395513 0.530456 2 6 0 -0.515518 -0.356471 0.894112 3 6 0 -0.743510 0.987438 0.368191 4 6 0 -1.892056 1.197971 -0.506564 5 6 0 -2.756716 0.198276 -0.798397 6 6 0 -2.541996 -1.130979 -0.263062 7 1 0 -1.302161 -2.393642 0.929928 8 1 0 -2.030536 2.202290 -0.907904 9 1 0 -3.622213 0.355339 -1.437995 10 1 0 -3.263314 -1.904586 -0.526268 11 6 0 0.173674 1.985718 0.564399 12 6 0 0.624251 -0.676936 1.583355 13 1 0 1.224670 0.052353 2.110187 14 1 0 0.834584 -1.691063 1.893560 15 1 0 0.902102 1.986254 1.368560 16 1 0 0.132625 2.921181 0.019143 17 16 0 2.071040 -0.281898 -0.304359 18 8 0 1.764366 1.131312 -0.407322 19 8 0 1.831439 -1.365660 -1.194480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6449327 0.8043288 0.6907528 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 340.7860149745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505214182647E-02 A.U. after 22 cycles NFock= 21 Conv=0.88D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.84D-05 Max=7.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=2.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.14D-06 Max=9.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.99D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=5.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.29D-07 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.60D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.60D-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 -- -1.17024 -1.09768 -1.08574 -1.01407 -0.98769 Alpha occ. eigenvalues -- -0.90114 -0.84384 -0.77101 -0.74783 -0.71360 Alpha occ. eigenvalues -- -0.63132 -0.60916 -0.58968 -0.56593 -0.54464 Alpha occ. eigenvalues -- -0.53570 -0.52528 -0.51805 -0.50946 -0.49439 Alpha occ. eigenvalues -- -0.47855 -0.45281 -0.44293 -0.43189 -0.42699 Alpha occ. eigenvalues -- -0.39784 -0.37671 -0.34287 -0.30971 Alpha virt. eigenvalues -- -0.03099 -0.01253 0.02012 0.03361 0.04517 Alpha virt. eigenvalues -- 0.09472 0.10390 0.14315 0.14530 0.16108 Alpha virt. eigenvalues -- 0.17144 0.18472 0.18982 0.19572 0.20903 Alpha virt. eigenvalues -- 0.21002 0.21410 0.21605 0.21681 0.22527 Alpha virt. eigenvalues -- 0.22710 0.22860 0.23575 0.28342 0.29307 Alpha virt. eigenvalues -- 0.29850 0.30471 0.33476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.241885 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.811160 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150346 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.077943 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.210840 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.061509 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839573 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857578 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847180 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858201 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.097044 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.525676 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.829645 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.828407 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.850970 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853143 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.821019 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.630950 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.606932 Mulliken charges: 1 1 C -0.241885 2 C 0.188840 3 C -0.150346 4 C -0.077943 5 C -0.210840 6 C -0.061509 7 H 0.160427 8 H 0.142422 9 H 0.152820 10 H 0.141799 11 C -0.097044 12 C -0.525676 13 H 0.170355 14 H 0.171593 15 H 0.149030 16 H 0.146857 17 S 1.178981 18 O -0.630950 19 O -0.606932 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081459 2 C 0.188840 3 C -0.150346 4 C 0.064480 5 C -0.058020 6 C 0.080291 11 C 0.198842 12 C -0.183728 17 S 1.178981 18 O -0.630950 19 O -0.606932 APT charges: 1 1 C -0.241885 2 C 0.188840 3 C -0.150346 4 C -0.077943 5 C -0.210840 6 C -0.061509 7 H 0.160427 8 H 0.142422 9 H 0.152820 10 H 0.141799 11 C -0.097044 12 C -0.525676 13 H 0.170355 14 H 0.171593 15 H 0.149030 16 H 0.146857 17 S 1.178981 18 O -0.630950 19 O -0.606932 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081459 2 C 0.188840 3 C -0.150346 4 C 0.064480 5 C -0.058020 6 C 0.080291 11 C 0.198842 12 C -0.183728 17 S 1.178981 18 O -0.630950 19 O -0.606932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0883 Y= 1.4037 Z= 2.2418 Tot= 2.6465 N-N= 3.407860149745D+02 E-N=-6.101539823600D+02 KE=-3.439466148190D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.202 5.308 122.784 19.978 2.145 52.575 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 -0.000043098 0.000012716 -0.000032096 2 6 0.000028485 -0.000022537 0.000009729 3 6 -0.000017200 0.000023525 -0.000008325 4 6 -0.000040182 -0.000015262 -0.000033015 5 6 0.000045770 0.000012893 0.000004619 6 6 0.000004794 -0.000012847 0.000022006 7 1 0.000011155 0.000001935 0.000003331 8 1 0.000014493 -0.000014215 0.000018824 9 1 -0.000015099 -0.000000553 0.000000999 10 1 0.000000448 0.000002891 -0.000006915 11 6 -0.001879712 0.000992928 0.001179710 12 6 0.001693054 0.000398245 -0.002149641 13 1 0.000003479 0.000025662 -0.000013457 14 1 -0.000022075 0.000025867 -0.000004832 15 1 -0.000005527 0.000015798 -0.000007999 16 1 -0.000002588 0.000026019 0.000015960 17 16 -0.001759060 -0.000522275 0.002087451 18 8 0.001941781 -0.001122854 -0.001205693 19 8 0.000041085 0.000172063 0.000119346 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149641 RMS 0.000698718 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005836467 RMS 0.001362215 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 --- -0.04803 0.00597 0.00743 0.00859 0.01083 Eigenvalues --- 0.01541 0.01710 0.01958 0.02259 0.02308 Eigenvalues --- 0.02521 0.02626 0.02847 0.03039 0.03285 Eigenvalues --- 0.03482 0.06204 0.07201 0.07934 0.08542 Eigenvalues --- 0.09339 0.10319 0.10777 0.10940 0.11153 Eigenvalues --- 0.11245 0.13513 0.14793 0.14936 0.16461 Eigenvalues --- 0.18636 0.22012 0.24774 0.26254 0.26318 Eigenvalues --- 0.26808 0.27223 0.27462 0.27951 0.28053 Eigenvalues --- 0.29311 0.40249 0.41185 0.43012 0.45646 Eigenvalues --- 0.48877 0.57102 0.64263 0.67690 0.70711 Eigenvalues --- 0.80437 Eigenvectors required to have negative eigenvalues: R15 D15 D21 D24 D13 1 -0.68105 0.31403 -0.29836 -0.25047 0.24212 R18 R19 A27 R5 R4 1 -0.17124 0.16582 -0.14065 0.13126 -0.11206 RFO step: Lambda0=1.352222159D-04 Lambda=-8.88012152D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03300400 RMS(Int)= 0.00045276 Iteration 2 RMS(Cart)= 0.00058512 RMS(Int)= 0.00011185 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00011185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76320 -0.00010 0.00000 -0.00262 -0.00262 2.76058 R2 2.55768 0.00014 0.00000 0.00074 0.00074 2.55843 R3 2.05862 0.00000 0.00000 0.00046 0.00046 2.05908 R4 2.76098 -0.00120 0.00000 -0.00031 -0.00031 2.76067 R5 2.58887 0.00020 0.00000 0.00714 0.00714 2.59601 R6 2.75711 -0.00015 0.00000 0.00194 0.00194 2.75905 R7 2.58850 -0.00112 0.00000 -0.00395 -0.00395 2.58455 R8 2.55791 0.00010 0.00000 -0.00036 -0.00036 2.55755 R9 2.06050 -0.00002 0.00000 0.00002 0.00002 2.06052 R10 2.73822 0.00029 0.00000 -0.00029 -0.00029 2.73793 R11 2.05524 0.00001 0.00000 0.00049 0.00049 2.05573 R12 2.05975 0.00000 0.00000 0.00027 0.00027 2.06002 R13 2.05040 -0.00022 0.00000 -0.00117 -0.00111 2.04929 R14 2.04761 0.00001 0.00000 -0.00082 -0.00082 2.04679 R15 3.87488 0.00035 0.00000 0.11169 0.11170 3.98658 R16 2.04398 0.00001 0.00000 0.00391 0.00391 2.04789 R17 2.04311 -0.00003 0.00000 0.00265 0.00265 2.04576 R18 4.06541 0.00007 0.00000 0.01733 0.01730 4.08271 R19 2.73966 0.00013 0.00000 0.00256 0.00256 2.74221 R20 2.68864 -0.00021 0.00000 0.00564 0.00564 2.69428 A1 2.12278 -0.00034 0.00000 -0.00027 -0.00027 2.12250 A2 2.04168 0.00016 0.00000 0.00080 0.00079 2.04247 A3 2.11872 0.00019 0.00000 -0.00052 -0.00052 2.11821 A4 2.05036 0.00023 0.00000 0.00156 0.00155 2.05191 A5 2.10190 0.00124 0.00000 0.00016 0.00015 2.10206 A6 2.12479 -0.00157 0.00000 -0.00241 -0.00241 2.12238 A7 2.06166 0.00050 0.00000 -0.00114 -0.00114 2.06052 A8 2.11100 -0.00305 0.00000 0.00180 0.00180 2.11280 A9 2.10346 0.00247 0.00000 -0.00035 -0.00035 2.10310 A10 2.12417 -0.00045 0.00000 -0.00022 -0.00022 2.12394 A11 2.04157 0.00021 0.00000 -0.00047 -0.00047 2.04109 A12 2.11739 0.00024 0.00000 0.00071 0.00071 2.11810 A13 2.09810 0.00001 0.00000 0.00030 0.00029 2.09840 A14 2.12761 0.00000 0.00000 -0.00021 -0.00021 2.12740 A15 2.05746 -0.00001 0.00000 -0.00009 -0.00009 2.05736 A16 2.10877 0.00003 0.00000 -0.00013 -0.00013 2.10864 A17 2.12131 -0.00001 0.00000 -0.00023 -0.00023 2.12109 A18 2.05309 -0.00002 0.00000 0.00035 0.00035 2.05344 A19 2.16042 0.00074 0.00000 0.00487 0.00455 2.16497 A20 2.13145 0.00041 0.00000 0.00214 0.00205 2.13350 A21 1.71922 -0.00584 0.00000 -0.01837 -0.01834 1.70088 A22 1.98009 -0.00088 0.00000 -0.00186 -0.00205 1.97804 A23 1.72203 0.00474 0.00000 0.02816 0.02818 1.75021 A24 2.15215 -0.00002 0.00000 -0.00802 -0.00848 2.14367 A25 2.12424 0.00000 0.00000 -0.00534 -0.00580 2.11843 A26 1.96568 0.00002 0.00000 -0.00172 -0.00222 1.96346 A27 2.29490 -0.00003 0.00000 -0.01682 -0.01682 2.27809 A28 2.13722 -0.00465 0.00000 -0.01977 -0.02001 2.11721 A29 1.99714 -0.00321 0.00000 -0.01077 -0.01045 1.98668 D1 0.00039 0.00019 0.00000 -0.00386 -0.00386 -0.00347 D2 -3.02447 0.00122 0.00000 0.00282 0.00282 -3.02165 D3 -3.13784 -0.00009 0.00000 -0.00553 -0.00553 3.13981 D4 0.12048 0.00094 0.00000 0.00115 0.00115 0.12163 D5 0.01416 0.00030 0.00000 0.00057 0.00057 0.01472 D6 -3.13223 -0.00007 0.00000 0.00001 0.00001 -3.13222 D7 -3.13094 0.00059 0.00000 0.00231 0.00231 -3.12863 D8 0.00586 0.00022 0.00000 0.00176 0.00176 0.00761 D9 -0.02484 -0.00072 0.00000 0.00515 0.00515 -0.01969 D10 -3.03961 -0.00013 0.00000 0.00241 0.00241 -3.03720 D11 2.99839 -0.00156 0.00000 -0.00143 -0.00143 2.99697 D12 -0.01638 -0.00097 0.00000 -0.00417 -0.00417 -0.02054 D13 -2.83722 -0.00048 0.00000 0.03638 0.03631 -2.80091 D14 -0.02236 -0.00048 0.00000 -0.02221 -0.02214 -0.04450 D15 0.42617 0.00046 0.00000 0.04306 0.04299 0.46916 D16 -3.04216 0.00046 0.00000 -0.01553 -0.01546 -3.05762 D17 0.03688 0.00079 0.00000 -0.00343 -0.00343 0.03345 D18 -3.11619 0.00051 0.00000 -0.00251 -0.00251 -3.11870 D19 3.05222 -0.00021 0.00000 -0.00054 -0.00054 3.05168 D20 -0.10085 -0.00049 0.00000 0.00038 0.00038 -0.10047 D21 -0.39805 -0.00037 0.00000 0.02741 0.02741 -0.37064 D22 2.91462 -0.00235 0.00000 -0.01135 -0.01136 2.90326 D23 1.06654 -0.00425 0.00000 -0.03384 -0.03383 1.03271 D24 2.87340 0.00038 0.00000 0.02466 0.02465 2.89805 D25 -0.09712 -0.00160 0.00000 -0.01410 -0.01411 -0.11123 D26 -1.94520 -0.00349 0.00000 -0.03659 -0.03658 -1.98179 D27 -0.02315 -0.00031 0.00000 0.00006 0.00007 -0.02308 D28 3.12523 -0.00026 0.00000 0.00095 0.00095 3.12618 D29 3.13041 -0.00001 0.00000 -0.00088 -0.00088 3.12953 D30 -0.00439 0.00003 0.00000 0.00000 0.00000 -0.00439 D31 -0.00291 -0.00024 0.00000 0.00144 0.00144 -0.00148 D32 -3.13989 0.00011 0.00000 0.00197 0.00197 -3.13792 D33 3.13216 -0.00029 0.00000 0.00059 0.00059 3.13275 D34 -0.00482 0.00007 0.00000 0.00112 0.00112 -0.00370 D35 -0.70063 0.00007 0.00000 0.00275 0.00253 -0.69810 D36 -2.87386 -0.00004 0.00000 -0.00228 -0.00218 -2.87604 D37 1.77429 0.00047 0.00000 0.00948 0.00957 1.78387 D38 2.34676 -0.00044 0.00000 -0.00078 -0.00087 2.34589 Item Value Threshold Converged? Maximum Force 0.005836 0.000450 NO RMS Force 0.001362 0.000300 NO Maximum Displacement 0.107159 0.001800 NO RMS Displacement 0.033287 0.001200 NO Predicted change in Energy=-3.853018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023475 2.039129 -0.020970 2 6 0 -2.071223 3.083749 0.347850 3 6 0 -2.313620 4.430622 -0.163383 4 6 0 -3.472551 4.639343 -1.026507 5 6 0 -4.329124 3.634096 -1.322210 6 6 0 -4.096368 2.301261 -0.803996 7 1 0 -2.833298 1.037573 0.363725 8 1 0 -3.623835 5.646638 -1.415601 9 1 0 -5.201387 3.789282 -1.953462 10 1 0 -4.810864 1.522556 -1.071326 11 6 0 -1.406358 5.434586 0.035362 12 6 0 -0.918141 2.767126 1.024121 13 1 0 -0.344247 3.498357 1.581212 14 1 0 -0.707274 1.751547 1.334101 15 1 0 -0.655360 5.428094 0.817643 16 1 0 -1.452401 6.370782 -0.507370 17 16 0 0.496134 3.100481 -0.783246 18 8 0 0.230525 4.519427 -0.930839 19 8 0 0.238394 2.012758 -1.668230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460836 0.000000 3 C 2.498683 1.460885 0.000000 4 C 2.823808 2.504487 1.460024 0.000000 5 C 2.437594 2.861835 2.457558 1.353396 0.000000 6 C 1.353862 2.457692 2.850045 2.430080 1.448851 7 H 1.089620 2.183540 3.472851 3.913329 3.438284 8 H 3.914020 3.476891 2.182524 1.090378 2.134592 9 H 3.397184 3.948638 3.457586 2.137925 1.087844 10 H 2.136552 3.457892 3.939218 3.392264 2.180279 11 C 3.761299 2.462952 1.367686 2.455429 3.691521 12 C 2.460616 1.373751 2.474823 3.772968 4.229860 13 H 3.445954 2.162297 2.791265 4.229461 4.932295 14 H 2.698835 2.146581 3.464138 4.643124 4.870090 15 H 4.218569 2.778728 2.169605 3.458263 4.614536 16 H 4.633366 3.452380 2.150405 2.710791 4.053264 17 S 3.754355 2.805527 3.169893 4.263536 4.884500 18 O 4.191450 2.999043 2.658861 3.706252 4.661263 19 O 3.654305 3.247449 3.824056 4.591500 4.859082 6 7 8 9 10 6 C 0.000000 7 H 2.134438 0.000000 8 H 3.433496 5.003442 0.000000 9 H 2.180950 4.306867 2.495543 0.000000 10 H 1.090115 2.491053 4.305301 2.463477 0.000000 11 C 4.214072 4.634404 2.658471 4.589629 5.302773 12 C 3.695967 2.663702 4.643772 5.315732 4.592728 13 H 4.604419 3.705821 4.934745 6.014181 5.557915 14 H 4.044701 2.443638 5.589180 5.929375 4.762139 15 H 4.924158 4.922005 3.721154 5.570556 6.007466 16 H 4.862052 5.577526 2.462600 4.776005 5.924746 17 S 4.661573 4.081207 4.884357 5.857099 5.544102 18 O 4.863985 4.815206 4.044959 5.575351 5.866564 19 O 4.429480 3.809871 5.309023 5.729625 5.107993 11 12 13 14 15 11 C 0.000000 12 C 2.886407 0.000000 13 H 2.695685 1.083699 0.000000 14 H 3.967395 1.082568 1.801166 0.000000 15 H 1.084437 2.681872 2.098503 3.713007 0.000000 16 H 1.083116 3.951864 3.720350 5.028276 1.810965 17 S 3.120520 2.319025 2.540710 2.784057 3.050666 18 O 2.109608 2.865634 2.771885 3.697375 2.160476 19 O 4.161291 3.025789 3.620131 3.158562 4.317740 16 17 18 19 16 H 0.000000 17 S 3.816774 0.000000 18 O 2.537534 1.451117 0.000000 19 O 4.816508 1.425752 2.612890 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 -1.420303 -1.402982 0.543086 2 6 0 -0.485973 -0.331925 0.880589 3 6 0 -0.765350 1.000687 0.351178 4 6 0 -1.941049 1.169803 -0.497823 5 6 0 -2.779532 0.141398 -0.764297 6 6 0 -2.510000 -1.177274 -0.227991 7 1 0 -1.202565 -2.393642 0.941149 8 1 0 -2.120098 2.166973 -0.900959 9 1 0 -3.664105 0.267081 -1.384894 10 1 0 -3.211023 -1.975661 -0.471909 11 6 0 0.122419 2.027302 0.519983 12 6 0 0.683526 -0.612131 1.544628 13 1 0 1.249264 0.140552 2.081109 14 1 0 0.921167 -1.617600 1.867914 15 1 0 0.884702 2.050127 1.290962 16 1 0 0.047899 2.953136 -0.037168 17 16 0 2.063636 -0.278152 -0.288847 18 8 0 1.764770 1.132037 -0.455534 19 8 0 1.816999 -1.385763 -1.152061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575501 0.8120855 0.6890718 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 341.1144852055 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:\yr3 comp lab\xylso2 pm6 TS Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.011820 -0.004351 -0.007280 Ang= 1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540079701744E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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 0.000107383 0.000080215 0.000106779 2 6 -0.000732742 0.000182896 -0.000231512 3 6 -0.000276324 -0.000350131 -0.000025553 4 6 0.000083466 0.000033663 0.000087342 5 6 -0.000029299 -0.000096577 0.000005424 6 6 -0.000065305 0.000075477 -0.000067523 7 1 0.000003296 -0.000007160 -0.000007159 8 1 -0.000001584 -0.000000438 0.000000610 9 1 0.000001633 0.000000184 0.000000115 10 1 0.000001074 -0.000002769 -0.000001663 11 6 0.000292339 0.000092640 -0.000060927 12 6 0.000374722 -0.000190910 0.000201565 13 1 -0.000076441 0.000088881 0.000233973 14 1 -0.000143057 -0.000152266 0.000289049 15 1 -0.000029633 0.000020962 0.000071142 16 1 -0.000088982 0.000107224 0.000038339 17 16 0.000549660 -0.000044417 -0.000338099 18 8 0.000067765 0.000316548 -0.000128769 19 8 -0.000037972 -0.000154022 -0.000173132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732742 RMS 0.000188561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001928127 RMS 0.000410869 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 --- -0.05264 0.00597 0.00743 0.00858 0.01083 Eigenvalues --- 0.01542 0.01705 0.01946 0.02262 0.02308 Eigenvalues --- 0.02557 0.02633 0.02837 0.03040 0.03246 Eigenvalues --- 0.03483 0.06199 0.07228 0.07967 0.08535 Eigenvalues --- 0.09344 0.10319 0.10777 0.10940 0.11153 Eigenvalues --- 0.11244 0.13512 0.14793 0.14941 0.16462 Eigenvalues --- 0.18646 0.22298 0.24903 0.26254 0.26323 Eigenvalues --- 0.26810 0.27221 0.27467 0.27957 0.28053 Eigenvalues --- 0.29407 0.40256 0.41218 0.43097 0.45646 Eigenvalues --- 0.48951 0.57311 0.64262 0.67693 0.70724 Eigenvalues --- 0.80822 Eigenvectors required to have negative eigenvalues: R15 D21 D15 D24 D13 1 -0.71848 -0.30349 0.27141 -0.25128 0.20430 R18 R19 R5 A27 R4 1 -0.17438 0.16298 0.12659 -0.12618 -0.11054 RFO step: Lambda0=1.486418830D-05 Lambda=-3.21771136D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00472314 RMS(Int)= 0.00000920 Iteration 2 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76058 -0.00007 0.00000 -0.00052 -0.00052 2.76006 R2 2.55843 0.00002 0.00000 0.00034 0.00034 2.55877 R3 2.05908 0.00000 0.00000 -0.00005 -0.00005 2.05903 R4 2.76067 0.00018 0.00000 -0.00124 -0.00124 2.75944 R5 2.59601 0.00055 0.00000 0.00104 0.00104 2.59705 R6 2.75905 -0.00003 0.00000 -0.00084 -0.00084 2.75820 R7 2.58455 0.00066 0.00000 0.00170 0.00170 2.58626 R8 2.55755 0.00001 0.00000 0.00041 0.00041 2.55796 R9 2.06052 0.00000 0.00000 -0.00002 -0.00002 2.06050 R10 2.73793 -0.00016 0.00000 -0.00046 -0.00046 2.73747 R11 2.05573 0.00000 0.00000 -0.00006 -0.00006 2.05567 R12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 2.04929 0.00006 0.00000 0.00026 0.00026 2.04955 R14 2.04679 0.00008 0.00000 0.00035 0.00035 2.04714 R15 3.98658 0.00060 0.00000 -0.01548 -0.01548 3.97110 R16 2.04789 0.00014 0.00000 0.00000 0.00000 2.04789 R17 2.04576 0.00020 0.00000 0.00026 0.00026 2.04602 R18 4.08271 0.00008 0.00000 -0.00122 -0.00122 4.08149 R19 2.74221 0.00024 0.00000 0.00158 0.00158 2.74379 R20 2.69428 0.00023 0.00000 0.00021 0.00021 2.69449 A1 2.12250 0.00010 0.00000 -0.00022 -0.00022 2.12228 A2 2.04247 -0.00004 0.00000 0.00027 0.00027 2.04275 A3 2.11821 -0.00005 0.00000 -0.00005 -0.00005 2.11816 A4 2.05191 -0.00003 0.00000 0.00015 0.00015 2.05206 A5 2.10206 -0.00033 0.00000 0.00029 0.00029 2.10235 A6 2.12238 0.00040 0.00000 -0.00043 -0.00043 2.12195 A7 2.06052 -0.00013 0.00000 0.00044 0.00044 2.06096 A8 2.11280 0.00086 0.00000 -0.00053 -0.00053 2.11227 A9 2.10310 -0.00071 0.00000 0.00016 0.00016 2.10326 A10 2.12394 0.00013 0.00000 -0.00023 -0.00023 2.12372 A11 2.04109 -0.00006 0.00000 0.00038 0.00038 2.04147 A12 2.11810 -0.00007 0.00000 -0.00015 -0.00015 2.11795 A13 2.09840 -0.00003 0.00000 -0.00014 -0.00014 2.09825 A14 2.12740 0.00001 0.00000 -0.00009 -0.00009 2.12731 A15 2.05736 0.00001 0.00000 0.00024 0.00024 2.05760 A16 2.10864 -0.00003 0.00000 -0.00001 -0.00001 2.10863 A17 2.12109 0.00001 0.00000 -0.00015 -0.00015 2.12094 A18 2.05344 0.00002 0.00000 0.00016 0.00016 2.05361 A19 2.16497 -0.00018 0.00000 -0.00101 -0.00103 2.16394 A20 2.13350 -0.00015 0.00000 -0.00057 -0.00058 2.13292 A21 1.70088 0.00193 0.00000 0.00408 0.00408 1.70496 A22 1.97804 0.00026 0.00000 0.00062 0.00060 1.97865 A23 1.75021 -0.00133 0.00000 -0.00277 -0.00277 1.74744 A24 2.14367 -0.00008 0.00000 -0.00055 -0.00055 2.14312 A25 2.11843 -0.00008 0.00000 -0.00074 -0.00074 2.11769 A26 1.96346 0.00003 0.00000 -0.00044 -0.00044 1.96302 A27 2.27809 -0.00009 0.00000 -0.00108 -0.00108 2.27700 A28 2.11721 0.00123 0.00000 0.00086 0.00085 2.11806 A29 1.98668 0.00084 0.00000 -0.00016 -0.00015 1.98654 D1 -0.00347 -0.00004 0.00000 0.00034 0.00034 -0.00312 D2 -3.02165 -0.00035 0.00000 0.00023 0.00023 -3.02142 D3 3.13981 0.00003 0.00000 0.00011 0.00011 3.13992 D4 0.12163 -0.00028 0.00000 -0.00001 -0.00001 0.12162 D5 0.01472 -0.00009 0.00000 0.00002 0.00002 0.01475 D6 -3.13222 0.00001 0.00000 -0.00003 -0.00003 -3.13225 D7 -3.12863 -0.00016 0.00000 0.00027 0.00027 -3.12836 D8 0.00761 -0.00006 0.00000 0.00021 0.00021 0.00783 D9 -0.01969 0.00019 0.00000 -0.00069 -0.00069 -0.02038 D10 -3.03720 -0.00001 0.00000 -0.00133 -0.00133 -3.03853 D11 2.99697 0.00045 0.00000 -0.00052 -0.00052 2.99645 D12 -0.02054 0.00025 0.00000 -0.00116 -0.00116 -0.02171 D13 -2.80091 0.00033 0.00000 0.00263 0.00263 -2.79828 D14 -0.04450 -0.00012 0.00000 -0.00302 -0.00301 -0.04752 D15 0.46916 0.00004 0.00000 0.00247 0.00247 0.47163 D16 -3.05762 -0.00040 0.00000 -0.00318 -0.00318 -3.06079 D17 0.03345 -0.00023 0.00000 0.00070 0.00070 0.03415 D18 -3.11870 -0.00015 0.00000 0.00052 0.00052 -3.11819 D19 3.05168 0.00009 0.00000 0.00129 0.00129 3.05297 D20 -0.10047 0.00016 0.00000 0.00111 0.00111 -0.09937 D21 -0.37064 0.00013 0.00000 -0.00643 -0.00643 -0.37707 D22 2.90326 0.00078 0.00000 0.00303 0.00303 2.90630 D23 1.03271 0.00112 0.00000 0.00377 0.00377 1.03648 D24 2.89805 -0.00012 0.00000 -0.00711 -0.00711 2.89094 D25 -0.11123 0.00053 0.00000 0.00235 0.00235 -0.10888 D26 -1.98179 0.00087 0.00000 0.00309 0.00309 -1.97870 D27 -0.02308 0.00010 0.00000 -0.00033 -0.00033 -0.02341 D28 3.12618 0.00008 0.00000 -0.00032 -0.00032 3.12586 D29 3.12953 0.00002 0.00000 -0.00014 -0.00014 3.12939 D30 -0.00439 0.00000 0.00000 -0.00013 -0.00013 -0.00452 D31 -0.00148 0.00007 0.00000 -0.00004 -0.00004 -0.00151 D32 -3.13792 -0.00003 0.00000 0.00002 0.00002 -3.13790 D33 3.13275 0.00009 0.00000 -0.00004 -0.00004 3.13270 D34 -0.00370 -0.00001 0.00000 0.00001 0.00001 -0.00368 D35 -0.69810 0.00005 0.00000 0.00051 0.00050 -0.69760 D36 -2.87604 -0.00001 0.00000 0.00063 0.00063 -2.87540 D37 1.78387 -0.00007 0.00000 -0.00221 -0.00220 1.78167 D38 2.34589 0.00010 0.00000 -0.00122 -0.00123 2.34466 Item Value Threshold Converged? Maximum Force 0.001928 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.017305 0.001800 NO RMS Displacement 0.004716 0.001200 NO Predicted change in Energy=-8.653750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.025938 2.038527 -0.018448 2 6 0 -2.072196 3.082138 0.348280 3 6 0 -2.312462 4.427995 -0.164766 4 6 0 -3.470300 4.637602 -1.028389 5 6 0 -4.328888 3.633312 -1.322486 6 6 0 -4.098532 2.301205 -0.802015 7 1 0 -2.837437 1.037272 0.367777 8 1 0 -3.619736 5.644436 -1.419360 9 1 0 -5.200778 3.789170 -1.954031 10 1 0 -4.814298 1.523178 -1.067904 11 6 0 -1.403214 5.431390 0.033977 12 6 0 -0.918870 2.765193 1.025100 13 1 0 -0.345583 3.496674 1.582483 14 1 0 -0.711160 1.750039 1.339056 15 1 0 -0.657056 5.426229 0.821072 16 1 0 -1.449314 6.368091 -0.508249 17 16 0 0.499489 3.106783 -0.787851 18 8 0 0.229586 4.526257 -0.930723 19 8 0 0.242214 2.021915 -1.676648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460560 0.000000 3 C 2.498002 1.460231 0.000000 4 C 2.823585 2.503873 1.459578 0.000000 5 C 2.437526 2.861452 2.457195 1.353612 0.000000 6 C 1.354044 2.457452 2.849450 2.429953 1.448607 7 H 1.089593 2.183449 3.472204 3.913077 3.438144 8 H 3.913787 3.476320 2.182361 1.090368 2.134690 9 H 3.397229 3.948234 3.457156 2.138037 1.087811 10 H 2.136627 3.457608 3.938629 3.392275 2.180160 11 C 3.761316 2.462784 1.368588 2.455924 3.692241 12 C 2.461051 1.374301 2.474428 3.772602 4.230013 13 H 3.445791 2.162474 2.790852 4.228738 4.931960 14 H 2.698933 2.146752 3.463683 4.642808 4.870162 15 H 4.218166 2.778654 2.169959 3.457858 4.614298 16 H 4.633656 3.452406 2.151041 2.711000 4.053880 17 S 3.763215 2.811578 3.168739 4.261513 4.886338 18 O 4.197556 3.003253 2.656757 3.702850 4.661600 19 O 3.664794 3.252829 3.821174 4.587463 4.859733 6 7 8 9 10 6 C 0.000000 7 H 2.134550 0.000000 8 H 3.433300 5.003180 0.000000 9 H 2.180855 4.306869 2.495511 0.000000 10 H 1.090112 2.491037 4.305260 2.463597 0.000000 11 C 4.214460 4.634294 2.659050 4.590267 5.303183 12 C 3.696470 2.664335 4.643286 5.315871 4.593215 13 H 4.604303 3.705874 4.933966 6.013768 5.557756 14 H 4.045029 2.443864 5.588828 5.929515 4.762422 15 H 4.923814 4.921634 3.720837 5.570150 6.007054 16 H 4.862532 5.577807 2.462627 4.776463 5.925328 17 S 4.668079 4.093095 4.879191 5.858214 5.551808 18 O 4.868268 4.823458 4.038115 5.574882 5.871803 19 O 4.436785 3.825368 5.301274 5.729423 5.117384 11 12 13 14 15 11 C 0.000000 12 C 2.885398 0.000000 13 H 2.694361 1.083696 0.000000 14 H 3.966675 1.082705 1.801010 0.000000 15 H 1.084573 2.681657 2.097604 3.712897 0.000000 16 H 1.083302 3.951380 3.719465 5.028301 1.811594 17 S 3.114399 2.327062 2.546497 2.798242 3.050584 18 O 2.101416 2.871505 2.776160 3.707328 2.159830 19 O 4.154297 3.033153 3.625238 3.174477 4.317017 16 17 18 19 16 H 0.000000 17 S 3.809481 0.000000 18 O 2.527754 1.451953 0.000000 19 O 4.807875 1.425863 2.613099 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 -1.429255 -1.401742 0.540933 2 6 0 -0.490297 -0.335861 0.880774 3 6 0 -0.762047 0.998135 0.352682 4 6 0 -1.934673 1.174523 -0.498319 5 6 0 -2.778287 0.150701 -0.767336 6 6 0 -2.516602 -1.169627 -0.231877 7 1 0 -1.217275 -2.393931 0.938222 8 1 0 -2.107762 2.172939 -0.900946 9 1 0 -3.661032 0.281805 -1.389354 10 1 0 -3.221248 -1.964239 -0.477660 11 6 0 0.130994 2.020668 0.525704 12 6 0 0.677380 -0.622228 1.546527 13 1 0 1.244227 0.127278 2.086270 14 1 0 0.907883 -1.628963 1.871495 15 1 0 0.887272 2.040074 1.302856 16 1 0 0.060548 2.948768 -0.028562 17 16 0 2.065533 -0.279867 -0.289511 18 8 0 1.767596 1.132312 -0.448105 19 8 0 1.816851 -1.381470 -1.159979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575375 0.8106227 0.6889281 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 341.0605547579 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:\yr3 comp lab\xylso2 pm6 TS Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001895 0.000493 0.001227 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540805971843E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 -0.000003497 -0.000003531 -0.000004162 2 6 0.000034026 -0.000006459 -0.000022291 3 6 0.000022342 0.000048146 0.000011741 4 6 -0.000004417 -0.000004454 -0.000011814 5 6 0.000002266 0.000005763 0.000000984 6 6 0.000001349 -0.000003273 0.000001742 7 1 -0.000000726 0.000000434 0.000001482 8 1 0.000000128 0.000000312 -0.000000740 9 1 -0.000000471 0.000000088 -0.000000487 10 1 -0.000000405 -0.000000128 -0.000000127 11 6 -0.000021778 0.000002306 0.000003911 12 6 0.000005663 0.000005779 -0.000021523 13 1 0.000023261 -0.000008815 -0.000023090 14 1 0.000033499 0.000012802 -0.000034601 15 1 0.000002452 -0.000001085 -0.000014006 16 1 0.000005903 -0.000017448 -0.000009585 17 16 -0.000065503 -0.000001455 0.000068424 18 8 -0.000032893 -0.000031691 0.000041535 19 8 -0.000001201 0.000002711 0.000012607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068424 RMS 0.000020165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322174 RMS 0.000067108 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 --- -0.06933 0.00588 0.00740 0.00858 0.01083 Eigenvalues --- 0.01545 0.01714 0.01951 0.02265 0.02309 Eigenvalues --- 0.02590 0.02660 0.02844 0.03041 0.03240 Eigenvalues --- 0.03484 0.06222 0.07330 0.07996 0.08538 Eigenvalues --- 0.09387 0.10320 0.10777 0.10940 0.11153 Eigenvalues --- 0.11245 0.13515 0.14794 0.14949 0.16463 Eigenvalues --- 0.18662 0.22736 0.25212 0.26254 0.26338 Eigenvalues --- 0.26817 0.27222 0.27477 0.27971 0.28054 Eigenvalues --- 0.29627 0.40262 0.41284 0.43272 0.45646 Eigenvalues --- 0.49107 0.57717 0.64262 0.67691 0.70748 Eigenvalues --- 0.81472 Eigenvectors required to have negative eigenvalues: R15 D21 D15 D24 D13 1 -0.71924 -0.30584 0.25722 -0.25720 0.19109 R19 R18 R5 A27 R4 1 0.16478 -0.15933 0.12980 -0.12076 -0.11108 RFO step: Lambda0=5.491396865D-07 Lambda=-9.26339572D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071885 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76006 0.00000 0.00000 0.00004 0.00004 2.76010 R2 2.55877 0.00001 0.00000 -0.00003 -0.00003 2.55874 R3 2.05903 0.00000 0.00000 0.00001 0.00001 2.05905 R4 2.75944 -0.00003 0.00000 0.00018 0.00018 2.75961 R5 2.59705 0.00001 0.00000 -0.00003 -0.00003 2.59703 R6 2.75820 0.00000 0.00000 0.00014 0.00014 2.75834 R7 2.58626 -0.00009 0.00000 -0.00025 -0.00025 2.58600 R8 2.55796 0.00000 0.00000 -0.00006 -0.00006 2.55790 R9 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R10 2.73747 0.00002 0.00000 0.00005 0.00005 2.73752 R11 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04955 -0.00001 0.00000 -0.00006 -0.00006 2.04948 R14 2.04714 -0.00001 0.00000 -0.00004 -0.00004 2.04710 R15 3.97110 -0.00010 0.00000 0.00279 0.00279 3.97389 R16 2.04789 -0.00001 0.00000 0.00005 0.00005 2.04794 R17 2.04602 -0.00002 0.00000 0.00000 0.00000 2.04602 R18 4.08149 -0.00002 0.00000 0.00004 0.00004 4.08153 R19 2.74379 -0.00001 0.00000 -0.00022 -0.00022 2.74357 R20 2.69449 -0.00001 0.00000 0.00002 0.00002 2.69451 A1 2.12228 -0.00001 0.00000 0.00004 0.00004 2.12232 A2 2.04275 0.00001 0.00000 -0.00003 -0.00003 2.04272 A3 2.11816 0.00001 0.00000 -0.00001 -0.00001 2.11815 A4 2.05206 0.00001 0.00000 -0.00001 -0.00001 2.05205 A5 2.10235 0.00005 0.00000 -0.00009 -0.00009 2.10225 A6 2.12195 -0.00006 0.00000 0.00011 0.00011 2.12206 A7 2.06096 0.00002 0.00000 -0.00009 -0.00009 2.06087 A8 2.11227 -0.00014 0.00000 0.00016 0.00016 2.11243 A9 2.10326 0.00011 0.00000 -0.00008 -0.00008 2.10318 A10 2.12372 -0.00002 0.00000 0.00005 0.00005 2.12376 A11 2.04147 0.00001 0.00000 -0.00006 -0.00006 2.04141 A12 2.11795 0.00001 0.00000 0.00001 0.00001 2.11796 A13 2.09825 0.00000 0.00000 0.00002 0.00002 2.09827 A14 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A15 2.05760 0.00000 0.00000 -0.00003 -0.00003 2.05757 A16 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.12094 0.00000 0.00000 0.00002 0.00002 2.12096 A18 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05359 A19 2.16394 0.00003 0.00000 0.00021 0.00021 2.16415 A20 2.13292 0.00001 0.00000 0.00001 0.00001 2.13293 A21 1.70496 -0.00032 0.00000 -0.00066 -0.00066 1.70430 A22 1.97865 -0.00004 0.00000 -0.00005 -0.00005 1.97860 A23 1.74744 0.00023 0.00000 0.00067 0.00067 1.74810 A24 2.14312 0.00002 0.00000 0.00006 0.00006 2.14318 A25 2.11769 0.00002 0.00000 0.00016 0.00016 2.11785 A26 1.96302 -0.00002 0.00000 -0.00002 -0.00002 1.96300 A27 2.27700 0.00002 0.00000 0.00012 0.00012 2.27713 A28 2.11806 -0.00018 0.00000 0.00014 0.00014 2.11820 A29 1.98654 -0.00012 0.00000 0.00042 0.00042 1.98696 D1 -0.00312 0.00001 0.00000 0.00007 0.00007 -0.00306 D2 -3.02142 0.00006 0.00000 0.00000 0.00000 -3.02142 D3 3.13992 0.00000 0.00000 0.00008 0.00008 3.14000 D4 0.12162 0.00005 0.00000 0.00001 0.00001 0.12164 D5 0.01475 0.00002 0.00000 -0.00003 -0.00003 0.01472 D6 -3.13225 0.00000 0.00000 -0.00002 -0.00002 -3.13227 D7 -3.12836 0.00003 0.00000 -0.00004 -0.00004 -3.12840 D8 0.00783 0.00001 0.00000 -0.00003 -0.00003 0.00780 D9 -0.02038 -0.00004 0.00000 -0.00004 -0.00004 -0.02042 D10 -3.03853 0.00000 0.00000 0.00008 0.00008 -3.03846 D11 2.99645 -0.00008 0.00000 0.00001 0.00001 2.99646 D12 -0.02171 -0.00004 0.00000 0.00013 0.00013 -0.02158 D13 -2.79828 -0.00005 0.00000 -0.00027 -0.00027 -2.79855 D14 -0.04752 0.00002 0.00000 0.00033 0.00033 -0.04719 D15 0.47163 0.00000 0.00000 -0.00033 -0.00033 0.47130 D16 -3.06079 0.00007 0.00000 0.00027 0.00027 -3.06052 D17 0.03415 0.00004 0.00000 -0.00002 -0.00002 0.03413 D18 -3.11819 0.00003 0.00000 0.00001 0.00001 -3.11818 D19 3.05297 -0.00001 0.00000 -0.00012 -0.00012 3.05285 D20 -0.09937 -0.00003 0.00000 -0.00009 -0.00009 -0.09946 D21 -0.37707 -0.00003 0.00000 0.00108 0.00108 -0.37599 D22 2.90630 -0.00013 0.00000 -0.00045 -0.00045 2.90584 D23 1.03648 -0.00020 0.00000 -0.00082 -0.00082 1.03567 D24 2.89094 0.00001 0.00000 0.00120 0.00120 2.89214 D25 -0.10888 -0.00009 0.00000 -0.00033 -0.00033 -0.10921 D26 -1.97870 -0.00015 0.00000 -0.00069 -0.00069 -1.97939 D27 -0.02341 -0.00002 0.00000 0.00006 0.00006 -0.02336 D28 3.12586 -0.00001 0.00000 0.00006 0.00006 3.12592 D29 3.12939 0.00000 0.00000 0.00003 0.00003 3.12942 D30 -0.00452 0.00000 0.00000 0.00003 0.00003 -0.00449 D31 -0.00151 -0.00001 0.00000 -0.00003 -0.00003 -0.00155 D32 -3.13790 0.00001 0.00000 -0.00004 -0.00004 -3.13795 D33 3.13270 -0.00002 0.00000 -0.00004 -0.00004 3.13267 D34 -0.00368 0.00000 0.00000 -0.00005 -0.00005 -0.00373 D35 -0.69760 -0.00002 0.00000 0.00025 0.00025 -0.69735 D36 -2.87540 0.00000 0.00000 0.00026 0.00026 -2.87515 D37 1.78167 0.00001 0.00000 -0.00007 -0.00007 1.78160 D38 2.34466 -0.00002 0.00000 -0.00009 -0.00009 2.34457 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.002595 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-1.885967D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.025611 2.038656 -0.018802 2 6 0 -2.072056 3.082389 0.348151 3 6 0 -2.312668 4.428415 -0.164553 4 6 0 -3.470668 4.637869 -1.028118 5 6 0 -4.328966 3.633438 -1.322445 6 6 0 -4.098273 2.301242 -0.802277 7 1 0 -2.836879 1.037359 0.367220 8 1 0 -3.620377 5.644763 -1.418838 9 1 0 -5.200897 3.789197 -1.953968 10 1 0 -4.813868 1.523113 -1.068331 11 6 0 -1.403806 5.431977 0.034192 12 6 0 -0.918700 2.765397 1.024871 13 1 0 -0.345307 3.496817 1.582278 14 1 0 -0.710583 1.750178 1.338352 15 1 0 -0.656831 5.426677 0.820466 16 1 0 -1.450065 6.368583 -0.508140 17 16 0 0.499295 3.105687 -0.787152 18 8 0 0.229957 4.525105 -0.930456 19 8 0 0.241830 2.020542 -1.675573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460582 0.000000 3 C 2.498095 1.460324 0.000000 4 C 2.823597 2.503946 1.459650 0.000000 5 C 2.437529 2.861500 2.457266 1.353582 0.000000 6 C 1.354026 2.457484 2.849552 2.429963 1.448634 7 H 1.089600 2.183453 3.472296 3.913097 3.438156 8 H 3.913803 3.476392 2.182392 1.090372 2.134670 9 H 3.397224 3.948287 3.457235 2.138022 1.087818 10 H 2.136623 3.457643 3.938731 3.392272 2.180179 11 C 3.761341 2.462863 1.368454 2.455815 3.692122 12 C 2.460992 1.374287 2.474572 3.772725 4.230047 13 H 3.445826 2.162518 2.791022 4.228953 4.932101 14 H 2.698970 2.146833 3.463864 4.642952 4.870236 15 H 4.218314 2.778782 2.169928 3.457913 4.614363 16 H 4.633580 3.452416 2.150904 2.710828 4.053663 17 S 3.762164 2.810926 3.169286 4.262189 4.886426 18 O 4.196697 3.002587 2.657236 3.703631 4.661813 19 O 3.663521 3.252237 3.821845 4.588272 4.859867 6 7 8 9 10 6 C 0.000000 7 H 2.134534 0.000000 8 H 3.433317 5.003203 0.000000 9 H 2.180867 4.306867 2.495503 0.000000 10 H 1.090113 2.491033 4.305262 2.463591 0.000000 11 C 4.214420 4.634358 2.658902 4.590143 5.303141 12 C 3.696430 2.664213 4.643438 5.315907 4.593158 13 H 4.604374 3.705838 4.934212 6.013924 5.557812 14 H 4.045047 2.443838 5.588988 5.929577 4.762418 15 H 4.923938 4.921804 3.720840 5.570221 6.007189 16 H 4.862385 5.577765 2.462426 4.776233 5.925164 17 S 4.667440 4.091530 4.880331 5.858399 5.550973 18 O 4.867810 4.822222 4.039458 5.575242 5.871213 19 O 4.435982 3.823363 5.302597 5.729653 5.116274 11 12 13 14 15 11 C 0.000000 12 C 2.885728 0.000000 13 H 2.694779 1.083724 0.000000 14 H 3.966993 1.082706 1.801021 0.000000 15 H 1.084540 2.681933 2.098037 3.713184 0.000000 16 H 1.083279 3.951635 3.719862 5.028521 1.811519 17 S 3.115770 2.325927 2.545689 2.796243 3.050910 18 O 2.102890 2.870417 2.775273 3.705715 2.159851 19 O 4.155635 3.032167 3.624598 3.172370 4.317355 16 17 18 19 16 H 0.000000 17 S 3.811081 0.000000 18 O 2.529671 1.451835 0.000000 19 O 4.809456 1.425875 2.613077 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 -1.427936 -1.401924 0.541363 2 6 0 -0.489713 -0.335205 0.880698 3 6 0 -0.762718 0.998544 0.352374 4 6 0 -1.935805 1.173676 -0.498375 5 6 0 -2.778588 0.149090 -0.766935 6 6 0 -2.515665 -1.170915 -0.231210 7 1 0 -1.215049 -2.393838 0.938872 8 1 0 -2.109849 2.171855 -0.901186 9 1 0 -3.661595 0.279274 -1.388785 10 1 0 -3.219729 -1.966161 -0.476612 11 6 0 0.129370 2.021847 0.524701 12 6 0 0.678317 -0.620612 1.546216 13 1 0 1.244956 0.129430 2.085490 14 1 0 0.909892 -1.627118 1.871133 15 1 0 0.886626 2.041936 1.300837 16 1 0 0.058089 2.949539 -0.030096 17 16 0 2.065512 -0.279605 -0.289360 18 8 0 1.767265 1.132269 -0.449001 19 8 0 1.817097 -1.382049 -1.158859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575266 0.8107448 0.6888738 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 341.0624181544 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:\yr3 comp lab\xylso2 pm6 TS Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000312 -0.000061 -0.000213 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825173795E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-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 -0.000000065 -0.000000242 -0.000000138 2 6 0.000003027 0.000000102 -0.000002096 3 6 -0.000002311 0.000001305 0.000001894 4 6 0.000000502 -0.000000225 -0.000000255 5 6 -0.000000210 -0.000000001 0.000000047 6 6 0.000000085 0.000000087 -0.000000022 7 1 -0.000000054 0.000000083 0.000000092 8 1 0.000000036 -0.000000028 -0.000000160 9 1 0.000000010 0.000000022 0.000000028 10 1 -0.000000038 -0.000000028 0.000000013 11 6 0.000006006 -0.000002395 -0.000004440 12 6 0.000002003 -0.000000488 -0.000001367 13 1 0.000000758 -0.000000558 -0.000001196 14 1 0.000001082 0.000000973 -0.000001742 15 1 -0.000000732 -0.000000123 0.000000131 16 1 -0.000001244 0.000000318 0.000000104 17 16 -0.000005627 -0.000003387 0.000004921 18 8 -0.000003019 0.000004419 0.000003205 19 8 -0.000000206 0.000000164 0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006006 RMS 0.000001917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020537 RMS 0.000004366 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 --- -0.06613 0.00581 0.00731 0.00860 0.01083 Eigenvalues --- 0.01538 0.01746 0.01974 0.02270 0.02310 Eigenvalues --- 0.02600 0.02700 0.02873 0.03040 0.03246 Eigenvalues --- 0.03487 0.06249 0.07339 0.07979 0.08538 Eigenvalues --- 0.09391 0.10319 0.10777 0.10940 0.11153 Eigenvalues --- 0.11245 0.13515 0.14794 0.14946 0.16463 Eigenvalues --- 0.18663 0.22602 0.25127 0.26253 0.26332 Eigenvalues --- 0.26814 0.27221 0.27473 0.27969 0.28054 Eigenvalues --- 0.29556 0.40262 0.41279 0.43244 0.45645 Eigenvalues --- 0.49091 0.57681 0.64262 0.67690 0.70746 Eigenvalues --- 0.81465 Eigenvectors required to have negative eigenvalues: R15 D21 D15 D24 D13 1 -0.68480 -0.30155 0.29262 -0.25646 0.22305 R19 R18 A27 R5 D14 1 0.16604 -0.15787 -0.13373 0.13363 -0.11677 RFO step: Lambda0=4.187989289D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R2 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R3 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R4 2.75961 0.00000 0.00000 0.00002 0.00002 2.75963 R5 2.59703 0.00000 0.00000 -0.00001 -0.00001 2.59701 R6 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R7 2.58600 0.00000 0.00000 -0.00002 -0.00002 2.58598 R8 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R15 3.97389 -0.00001 0.00000 0.00021 0.00021 3.97409 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R18 4.08153 0.00000 0.00000 -0.00001 -0.00001 4.08152 R19 2.74357 0.00000 0.00000 -0.00002 -0.00002 2.74356 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A2 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A3 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A4 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A5 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A6 2.12206 0.00000 0.00000 0.00002 0.00002 2.12208 A7 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A8 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A9 2.10318 0.00001 0.00000 -0.00001 -0.00001 2.10318 A10 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A11 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A12 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A13 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A18 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A19 2.16415 0.00000 0.00000 0.00001 0.00001 2.16415 A20 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A21 1.70430 -0.00002 0.00000 -0.00002 -0.00002 1.70428 A22 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A23 1.74810 0.00002 0.00000 0.00007 0.00007 1.74818 A24 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A25 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A26 1.96300 0.00000 0.00000 0.00001 0.00001 1.96300 A27 2.27713 0.00000 0.00000 0.00002 0.00002 2.27715 A28 2.11820 -0.00002 0.00000 -0.00003 -0.00003 2.11817 A29 1.98696 -0.00001 0.00000 0.00001 0.00001 1.98696 D1 -0.00306 0.00000 0.00000 -0.00001 -0.00001 -0.00306 D2 -3.02142 0.00000 0.00000 -0.00003 -0.00003 -3.02145 D3 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D4 0.12164 0.00000 0.00000 -0.00003 -0.00003 0.12161 D5 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D6 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D7 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D8 0.00780 0.00000 0.00000 0.00000 0.00000 0.00779 D9 -0.02042 0.00000 0.00000 0.00001 0.00001 -0.02041 D10 -3.03846 0.00000 0.00000 0.00002 0.00002 -3.03844 D11 2.99646 0.00000 0.00000 0.00004 0.00004 2.99650 D12 -0.02158 0.00000 0.00000 0.00005 0.00005 -0.02153 D13 -2.79855 0.00000 0.00000 -0.00006 -0.00006 -2.79862 D14 -0.04719 0.00000 0.00000 0.00003 0.00003 -0.04716 D15 0.47130 0.00000 0.00000 -0.00009 -0.00009 0.47121 D16 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06053 D17 0.03413 0.00000 0.00000 -0.00001 -0.00001 0.03412 D18 -3.11818 0.00000 0.00000 -0.00001 -0.00001 -3.11818 D19 3.05285 0.00000 0.00000 -0.00002 -0.00002 3.05284 D20 -0.09946 0.00000 0.00000 -0.00001 -0.00001 -0.09947 D21 -0.37599 0.00000 0.00000 0.00008 0.00008 -0.37591 D22 2.90584 -0.00001 0.00000 0.00003 0.00003 2.90587 D23 1.03567 -0.00001 0.00000 -0.00004 -0.00004 1.03562 D24 2.89214 0.00000 0.00000 0.00009 0.00009 2.89223 D25 -0.10921 0.00000 0.00000 0.00004 0.00004 -0.10917 D26 -1.97939 -0.00001 0.00000 -0.00003 -0.00003 -1.97942 D27 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02335 D28 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D29 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D30 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D31 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D32 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13794 D33 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D34 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D35 -0.69735 0.00000 0.00000 0.00005 0.00005 -0.69730 D36 -2.87515 0.00000 0.00000 0.00004 0.00004 -2.87511 D37 1.78160 0.00000 0.00000 -0.00002 -0.00002 1.78157 D38 2.34457 0.00000 0.00000 -0.00003 -0.00003 2.34454 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000137 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy= 1.632047D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 -DE/DX = 0.0 ! ! R2 R(1,6) 1.354 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3536 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4486 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0845 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,18) 2.1029 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0837 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0827 -DE/DX = 0.0 ! ! R18 R(15,18) 2.1599 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6001 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.039 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3609 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.574 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4502 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.5852 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0793 -DE/DX = 0.0 ! ! A8 A(2,3,11) 121.0333 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.5034 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6827 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9644 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.35 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2221 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8864 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.8901 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8151 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.522 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.6623 -DE/DX = 0.0 ! ! A19 A(3,11,15) 123.9964 -DE/DX = 0.0 ! ! A20 A(3,11,16) 122.2077 -DE/DX = 0.0 ! ! A21 A(3,11,18) 97.6492 -DE/DX = 0.0 ! ! A22 A(15,11,16) 113.3653 -DE/DX = 0.0 ! ! A23 A(16,11,18) 100.159 -DE/DX = 0.0 ! ! A24 A(2,12,13) 122.7949 -DE/DX = 0.0 ! ! A25 A(2,12,14) 121.3437 -DE/DX = 0.0 ! ! A26 A(13,12,14) 112.4715 -DE/DX = 0.0 ! ! A27 A(18,17,19) 130.4698 -DE/DX = 0.0 ! ! A28 A(11,18,17) 121.3639 -DE/DX = 0.0 ! ! A29 A(15,18,17) 113.8444 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1752 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -173.1146 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9086 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) 6.9692 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.8434 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4658 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.244 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.4468 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.1699 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -174.0908 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 171.6845 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) -1.2364 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) -160.3453 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) -2.7036 -DE/DX = 0.0 ! ! D15 D(3,2,12,13) 27.0032 -DE/DX = 0.0 ! ! D16 D(3,2,12,14) -175.3551 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 1.9557 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -178.6584 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 174.9156 -DE/DX = 0.0 ! ! D20 D(11,3,4,8) -5.6984 -DE/DX = 0.0 ! ! D21 D(2,3,11,15) -21.5428 -DE/DX = 0.0 ! ! D22 D(2,3,11,16) 166.4926 -DE/DX = 0.0 ! ! D23 D(2,3,11,18) 59.3393 -DE/DX = 0.0 ! ! D24 D(4,3,11,15) 165.7073 -DE/DX = 0.0 ! ! D25 D(4,3,11,16) -6.2573 -DE/DX = 0.0 ! ! D26 D(4,3,11,18) -113.4106 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -1.3382 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 179.1018 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.3026 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.2573 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.0887 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.7911 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.4885 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2138 -DE/DX = 0.0 ! ! D35 D(3,11,18,17) -39.9553 -DE/DX = 0.0 ! ! D36 D(16,11,18,17) -164.7339 -DE/DX = 0.0 ! ! D37 D(19,17,18,11) 102.078 -DE/DX = 0.0 ! ! D38 D(19,17,18,15) 134.3338 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.025611 2.038656 -0.018802 2 6 0 -2.072056 3.082389 0.348151 3 6 0 -2.312668 4.428415 -0.164553 4 6 0 -3.470668 4.637869 -1.028118 5 6 0 -4.328966 3.633438 -1.322445 6 6 0 -4.098273 2.301242 -0.802277 7 1 0 -2.836879 1.037359 0.367220 8 1 0 -3.620377 5.644763 -1.418838 9 1 0 -5.200897 3.789197 -1.953968 10 1 0 -4.813868 1.523113 -1.068331 11 6 0 -1.403806 5.431977 0.034192 12 6 0 -0.918700 2.765397 1.024871 13 1 0 -0.345307 3.496817 1.582278 14 1 0 -0.710583 1.750178 1.338352 15 1 0 -0.656831 5.426677 0.820466 16 1 0 -1.450065 6.368583 -0.508140 17 16 0 0.499295 3.105687 -0.787152 18 8 0 0.229957 4.525105 -0.930456 19 8 0 0.241830 2.020542 -1.675573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460582 0.000000 3 C 2.498095 1.460324 0.000000 4 C 2.823597 2.503946 1.459650 0.000000 5 C 2.437529 2.861500 2.457266 1.353582 0.000000 6 C 1.354026 2.457484 2.849552 2.429963 1.448634 7 H 1.089600 2.183453 3.472296 3.913097 3.438156 8 H 3.913803 3.476392 2.182392 1.090372 2.134670 9 H 3.397224 3.948287 3.457235 2.138022 1.087818 10 H 2.136623 3.457643 3.938731 3.392272 2.180179 11 C 3.761341 2.462863 1.368454 2.455815 3.692122 12 C 2.460992 1.374287 2.474572 3.772725 4.230047 13 H 3.445826 2.162518 2.791022 4.228953 4.932101 14 H 2.698970 2.146833 3.463864 4.642952 4.870236 15 H 4.218314 2.778782 2.169928 3.457913 4.614363 16 H 4.633580 3.452416 2.150904 2.710828 4.053663 17 S 3.762164 2.810926 3.169286 4.262189 4.886426 18 O 4.196697 3.002587 2.657236 3.703631 4.661813 19 O 3.663521 3.252237 3.821845 4.588272 4.859867 6 7 8 9 10 6 C 0.000000 7 H 2.134534 0.000000 8 H 3.433317 5.003203 0.000000 9 H 2.180867 4.306867 2.495503 0.000000 10 H 1.090113 2.491033 4.305262 2.463591 0.000000 11 C 4.214420 4.634358 2.658902 4.590143 5.303141 12 C 3.696430 2.664213 4.643438 5.315907 4.593158 13 H 4.604374 3.705838 4.934212 6.013924 5.557812 14 H 4.045047 2.443838 5.588988 5.929577 4.762418 15 H 4.923938 4.921804 3.720840 5.570221 6.007189 16 H 4.862385 5.577765 2.462426 4.776233 5.925164 17 S 4.667440 4.091530 4.880331 5.858399 5.550973 18 O 4.867810 4.822222 4.039458 5.575242 5.871213 19 O 4.435982 3.823363 5.302597 5.729653 5.116274 11 12 13 14 15 11 C 0.000000 12 C 2.885728 0.000000 13 H 2.694779 1.083724 0.000000 14 H 3.966993 1.082706 1.801021 0.000000 15 H 1.084540 2.681933 2.098037 3.713184 0.000000 16 H 1.083279 3.951635 3.719862 5.028521 1.811519 17 S 3.115770 2.325927 2.545689 2.796243 3.050910 18 O 2.102890 2.870417 2.775273 3.705715 2.159851 19 O 4.155635 3.032167 3.624598 3.172370 4.317355 16 17 18 19 16 H 0.000000 17 S 3.811081 0.000000 18 O 2.529671 1.451835 0.000000 19 O 4.809456 1.425875 2.613077 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 -1.427936 -1.401924 0.541363 2 6 0 -0.489713 -0.335205 0.880698 3 6 0 -0.762718 0.998544 0.352374 4 6 0 -1.935805 1.173676 -0.498375 5 6 0 -2.778588 0.149090 -0.766935 6 6 0 -2.515665 -1.170915 -0.231210 7 1 0 -1.215049 -2.393838 0.938872 8 1 0 -2.109849 2.171855 -0.901186 9 1 0 -3.661595 0.279274 -1.388785 10 1 0 -3.219729 -1.966161 -0.476612 11 6 0 0.129370 2.021847 0.524701 12 6 0 0.678317 -0.620612 1.546216 13 1 0 1.244956 0.129430 2.085490 14 1 0 0.909892 -1.627118 1.871133 15 1 0 0.886626 2.041936 1.300837 16 1 0 0.058089 2.949539 -0.030096 17 16 0 2.065512 -0.279605 -0.289360 18 8 0 1.767265 1.132269 -0.449001 19 8 0 1.817097 -1.382049 -1.158859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575266 0.8107448 0.6888738 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243024 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141931 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079271 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209061 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058291 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838216 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856484 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846397 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857454 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101466 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.529640 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826675 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826409 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848867 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852581 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808465 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645446 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621894 Mulliken charges: 1 1 C -0.243024 2 C 0.191572 3 C -0.141931 4 C -0.079271 5 C -0.209061 6 C -0.058291 7 H 0.161784 8 H 0.143516 9 H 0.153603 10 H 0.142546 11 C -0.101466 12 C -0.529640 13 H 0.173325 14 H 0.173591 15 H 0.151133 16 H 0.147419 17 S 1.191535 18 O -0.645446 19 O -0.621894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081240 2 C 0.191572 3 C -0.141931 4 C 0.064245 5 C -0.055458 6 C 0.084255 11 C 0.197086 12 C -0.182725 17 S 1.191535 18 O -0.645446 19 O -0.621894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4335 Y= 1.3980 Z= 2.4957 Tot= 2.8933 N-N= 3.410624181544D+02 E-N=-6.107050589508D+02 KE=-3.438851223158D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|CMM314|20-Oct-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-3.0256108638,2.0386562441,-0. 0188024727|C,-2.0720563965,3.0823892931,0.3481507483|C,-2.3126681362,4 .4284153447,-0.1645530317|C,-3.4706680165,4.6378689867,-1.0281181319|C ,-4.3289655304,3.6334380584,-1.3224452697|C,-4.0982732379,2.3012417571 ,-0.8022767489|H,-2.8368794586,1.0373592418,0.3672197471|H,-3.62037669 21,5.6447629387,-1.4188379362|H,-5.2008972281,3.7891965377,-1.95396830 9|H,-4.8138679073,1.5231125108,-1.0683309588|C,-1.4038063012,5.4319772 854,0.0341917843|C,-0.918700004,2.7653972444,1.024871423|H,-0.34530724 12,3.4968174259,1.5822779929|H,-0.7105833783,1.7501780963,1.3383516685 |H,-0.6568308533,5.4266766693,0.8204661987|H,-1.4500647768,6.368583156 7,-0.5081395865|S,0.4992949174,3.1056873081,-0.7871519189|O,0.22995724 86,4.5251048387,-0.9304564395|O,0.2418304064,2.0205424321,-1.675572759 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=3.435e-009|RMS F=1.917e-006|Dipole=-0.1733481,0.5392668,0.987351|PG=C01 [X(C8H8O2S1)] ||@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 20 19:49:27 2016. 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:\yr3 comp lab\xylso2 pm6 TS Endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0256108638,2.0386562441,-0.0188024727 C,0,-2.0720563965,3.0823892931,0.3481507483 C,0,-2.3126681362,4.4284153447,-0.1645530317 C,0,-3.4706680165,4.6378689867,-1.0281181319 C,0,-4.3289655304,3.6334380584,-1.3224452697 C,0,-4.0982732379,2.3012417571,-0.8022767489 H,0,-2.8368794586,1.0373592418,0.3672197471 H,0,-3.6203766921,5.6447629387,-1.4188379362 H,0,-5.2008972281,3.7891965377,-1.953968309 H,0,-4.8138679073,1.5231125108,-1.0683309588 C,0,-1.4038063012,5.4319772854,0.0341917843 C,0,-0.918700004,2.7653972444,1.024871423 H,0,-0.3453072412,3.4968174259,1.5822779929 H,0,-0.7105833783,1.7501780963,1.3383516685 H,0,-0.6568308533,5.4266766693,0.8204661987 H,0,-1.4500647768,6.3685831567,-0.5081395865 S,0,0.4992949174,3.1056873081,-0.7871519189 O,0,0.2299572486,4.5251048387,-0.9304564395 O,0,0.2418304064,2.0205424321,-1.675572759 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.354 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4597 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3536 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4486 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.1029 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(15,18) 2.1599 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6001 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.039 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3609 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.574 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4502 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 121.5852 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0793 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 121.0333 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.5034 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6827 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9644 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.35 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2221 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.8864 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.8901 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8151 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.522 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6623 calculate D2E/DX2 analytically ! ! A19 A(3,11,15) 123.9964 calculate D2E/DX2 analytically ! ! A20 A(3,11,16) 122.2077 calculate D2E/DX2 analytically ! ! A21 A(3,11,18) 97.6492 calculate D2E/DX2 analytically ! ! A22 A(15,11,16) 113.3653 calculate D2E/DX2 analytically ! ! A23 A(16,11,18) 100.159 calculate D2E/DX2 analytically ! ! A24 A(2,12,13) 122.7949 calculate D2E/DX2 analytically ! ! A25 A(2,12,14) 121.3437 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 112.4715 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 130.4698 calculate D2E/DX2 analytically ! ! A28 A(11,18,17) 121.3639 calculate D2E/DX2 analytically ! ! A29 A(15,18,17) 113.8444 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1752 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -173.1146 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9086 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) 6.9692 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.8434 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4658 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.244 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.4468 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.1699 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -174.0908 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 171.6845 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,11) -1.2364 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,13) -160.3453 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) -2.7036 calculate D2E/DX2 analytically ! ! D15 D(3,2,12,13) 27.0032 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,14) -175.3551 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 1.9557 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -178.6584 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) 174.9156 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,8) -5.6984 calculate D2E/DX2 analytically ! ! D21 D(2,3,11,15) -21.5428 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,16) 166.4926 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,18) 59.3393 calculate D2E/DX2 analytically ! ! D24 D(4,3,11,15) 165.7073 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,16) -6.2573 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,18) -113.4106 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -1.3382 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 179.1018 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.3026 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.2573 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.0887 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.7911 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.4885 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.2138 calculate D2E/DX2 analytically ! ! D35 D(3,11,18,17) -39.9553 calculate D2E/DX2 analytically ! ! D36 D(16,11,18,17) -164.7339 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,11) 102.078 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,15) 134.3338 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 -3.025611 2.038656 -0.018802 2 6 0 -2.072056 3.082389 0.348151 3 6 0 -2.312668 4.428415 -0.164553 4 6 0 -3.470668 4.637869 -1.028118 5 6 0 -4.328966 3.633438 -1.322445 6 6 0 -4.098273 2.301242 -0.802277 7 1 0 -2.836879 1.037359 0.367220 8 1 0 -3.620377 5.644763 -1.418838 9 1 0 -5.200897 3.789197 -1.953968 10 1 0 -4.813868 1.523113 -1.068331 11 6 0 -1.403806 5.431977 0.034192 12 6 0 -0.918700 2.765397 1.024871 13 1 0 -0.345307 3.496817 1.582278 14 1 0 -0.710583 1.750178 1.338352 15 1 0 -0.656831 5.426677 0.820466 16 1 0 -1.450065 6.368583 -0.508140 17 16 0 0.499295 3.105687 -0.787152 18 8 0 0.229957 4.525105 -0.930456 19 8 0 0.241830 2.020542 -1.675573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460582 0.000000 3 C 2.498095 1.460324 0.000000 4 C 2.823597 2.503946 1.459650 0.000000 5 C 2.437529 2.861500 2.457266 1.353582 0.000000 6 C 1.354026 2.457484 2.849552 2.429963 1.448634 7 H 1.089600 2.183453 3.472296 3.913097 3.438156 8 H 3.913803 3.476392 2.182392 1.090372 2.134670 9 H 3.397224 3.948287 3.457235 2.138022 1.087818 10 H 2.136623 3.457643 3.938731 3.392272 2.180179 11 C 3.761341 2.462863 1.368454 2.455815 3.692122 12 C 2.460992 1.374287 2.474572 3.772725 4.230047 13 H 3.445826 2.162518 2.791022 4.228953 4.932101 14 H 2.698970 2.146833 3.463864 4.642952 4.870236 15 H 4.218314 2.778782 2.169928 3.457913 4.614363 16 H 4.633580 3.452416 2.150904 2.710828 4.053663 17 S 3.762164 2.810926 3.169286 4.262189 4.886426 18 O 4.196697 3.002587 2.657236 3.703631 4.661813 19 O 3.663521 3.252237 3.821845 4.588272 4.859867 6 7 8 9 10 6 C 0.000000 7 H 2.134534 0.000000 8 H 3.433317 5.003203 0.000000 9 H 2.180867 4.306867 2.495503 0.000000 10 H 1.090113 2.491033 4.305262 2.463591 0.000000 11 C 4.214420 4.634358 2.658902 4.590143 5.303141 12 C 3.696430 2.664213 4.643438 5.315907 4.593158 13 H 4.604374 3.705838 4.934212 6.013924 5.557812 14 H 4.045047 2.443838 5.588988 5.929577 4.762418 15 H 4.923938 4.921804 3.720840 5.570221 6.007189 16 H 4.862385 5.577765 2.462426 4.776233 5.925164 17 S 4.667440 4.091530 4.880331 5.858399 5.550973 18 O 4.867810 4.822222 4.039458 5.575242 5.871213 19 O 4.435982 3.823363 5.302597 5.729653 5.116274 11 12 13 14 15 11 C 0.000000 12 C 2.885728 0.000000 13 H 2.694779 1.083724 0.000000 14 H 3.966993 1.082706 1.801021 0.000000 15 H 1.084540 2.681933 2.098037 3.713184 0.000000 16 H 1.083279 3.951635 3.719862 5.028521 1.811519 17 S 3.115770 2.325927 2.545689 2.796243 3.050910 18 O 2.102890 2.870417 2.775273 3.705715 2.159851 19 O 4.155635 3.032167 3.624598 3.172370 4.317355 16 17 18 19 16 H 0.000000 17 S 3.811081 0.000000 18 O 2.529671 1.451835 0.000000 19 O 4.809456 1.425875 2.613077 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 -1.427936 -1.401924 0.541363 2 6 0 -0.489713 -0.335205 0.880698 3 6 0 -0.762718 0.998544 0.352374 4 6 0 -1.935805 1.173676 -0.498375 5 6 0 -2.778588 0.149090 -0.766935 6 6 0 -2.515665 -1.170915 -0.231210 7 1 0 -1.215049 -2.393838 0.938872 8 1 0 -2.109849 2.171855 -0.901186 9 1 0 -3.661595 0.279274 -1.388785 10 1 0 -3.219729 -1.966161 -0.476612 11 6 0 0.129370 2.021847 0.524701 12 6 0 0.678317 -0.620612 1.546216 13 1 0 1.244956 0.129430 2.085490 14 1 0 0.909892 -1.627118 1.871133 15 1 0 0.886626 2.041936 1.300837 16 1 0 0.058089 2.949539 -0.030096 17 16 0 2.065512 -0.279605 -0.289360 18 8 0 1.767265 1.132269 -0.449001 19 8 0 1.817097 -1.382049 -1.158859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575266 0.8107448 0.6888738 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 341.0624181544 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:\yr3 comp lab\xylso2 pm6 TS Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825173704E-02 A.U. after 2 cycles NFock= 1 Conv=0.40D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-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=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-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=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243024 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141931 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079271 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209061 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058291 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838216 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856484 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846397 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857454 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101466 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.529640 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826675 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826409 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848867 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852581 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808465 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645446 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621894 Mulliken charges: 1 1 C -0.243024 2 C 0.191572 3 C -0.141931 4 C -0.079271 5 C -0.209061 6 C -0.058291 7 H 0.161784 8 H 0.143516 9 H 0.153603 10 H 0.142546 11 C -0.101466 12 C -0.529640 13 H 0.173325 14 H 0.173591 15 H 0.151133 16 H 0.147419 17 S 1.191535 18 O -0.645446 19 O -0.621894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081240 2 C 0.191572 3 C -0.141931 4 C 0.064245 5 C -0.055458 6 C 0.084255 11 C 0.197086 12 C -0.182725 17 S 1.191535 18 O -0.645446 19 O -0.621894 APT charges: 1 1 C -0.377304 2 C 0.421821 3 C -0.389348 4 C 0.002303 5 C -0.388869 6 C 0.092215 7 H 0.181021 8 H 0.161264 9 H 0.194631 10 H 0.172864 11 C 0.035468 12 C -0.820316 13 H 0.186401 14 H 0.226164 15 H 0.133639 16 H 0.187662 17 S 1.084128 18 O -0.518894 19 O -0.584860 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.196283 2 C 0.421821 3 C -0.389348 4 C 0.163567 5 C -0.194238 6 C 0.265079 11 C 0.356770 12 C -0.407751 17 S 1.084128 18 O -0.518894 19 O -0.584860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4335 Y= 1.3980 Z= 2.4957 Tot= 2.8933 N-N= 3.410624181544D+02 E-N=-6.107050589454D+02 KE=-3.438851223101D+01 Exact polarizability: 132.268 0.513 127.160 18.901 -2.747 59.997 Approx polarizability: 99.479 5.273 124.268 19.025 1.583 50.913 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 --- -333.7037 -1.1588 -0.4428 -0.0145 0.8194 1.0512 Low frequencies --- 1.9402 63.4810 84.1325 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2483950 16.0773080 44.7126176 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 -- -333.7037 63.4810 84.1325 Red. masses -- 7.0662 7.4404 5.2911 Frc consts -- 0.4636 0.0177 0.0221 IR Inten -- 32.7227 1.6159 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.03 0.01 0.15 -0.20 0.02 0.17 2 6 0.00 0.00 -0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 3 6 0.03 -0.07 -0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 4 6 0.05 -0.01 0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 5 6 0.00 0.00 0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 6 6 -0.01 0.02 0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 7 1 0.00 0.02 0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 8 1 0.05 0.00 0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 9 1 0.00 0.04 0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 10 1 0.00 0.01 0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 11 6 0.32 -0.17 -0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 12 6 0.22 -0.01 -0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 13 1 -0.03 -0.04 0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 14 1 0.15 -0.02 -0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 15 1 -0.05 0.00 0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 16 1 0.44 -0.26 -0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 17 16 -0.09 0.01 0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 18 8 -0.30 0.10 0.15 0.08 0.04 0.14 0.11 0.04 0.13 19 8 -0.03 0.05 0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.1568 176.7857 224.0204 Red. masses -- 6.5569 8.9262 4.8683 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6439 1.3597 19.2529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 2 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 3 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 5 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 6 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 8 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 9 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 10 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 13 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 14 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 15 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 16 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 17 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 18 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 19 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.7057 295.1981 304.7326 Red. masses -- 3.9087 14.1851 9.0957 Frc consts -- 0.1357 0.7283 0.4976 IR Inten -- 0.1965 60.1924 71.0765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.05 0.16 0.02 0.00 -0.04 -0.01 -0.01 0.05 2 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 0.04 -0.02 -0.04 3 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 0.06 0.02 0.03 4 6 -0.14 0.04 0.16 0.05 0.01 -0.05 0.01 -0.01 0.07 5 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 0.07 -0.04 -0.02 6 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 0.01 -0.03 0.02 7 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 -0.06 0.02 0.14 8 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 -0.04 0.00 0.11 9 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 0.12 -0.04 -0.09 10 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 -0.03 -0.01 0.07 11 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 -0.04 0.09 -0.04 12 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 0.08 -0.18 -0.16 13 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 0.05 -0.33 0.09 14 1 0.05 -0.07 -0.24 0.01 0.00 0.07 0.02 -0.27 -0.36 15 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 0.18 0.11 -0.26 16 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 -0.22 0.11 0.02 17 16 0.12 0.01 -0.01 0.21 -0.09 0.32 -0.31 0.01 0.18 18 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 0.34 0.09 -0.25 19 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.7990 420.3203 434.7403 Red. masses -- 2.7518 2.6374 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2807 2.7083 9.3383 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 2 6 0.06 0.01 0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 3 6 0.05 0.01 0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 4 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 5 6 0.02 0.02 0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 6 6 0.02 0.02 0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 7 1 0.03 0.01 -0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 8 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 9 1 0.02 0.04 0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 10 1 0.02 0.02 0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 11 6 -0.10 0.17 -0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 13 1 0.12 -0.43 0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 14 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 15 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 16 1 -0.29 0.05 -0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 17 16 0.03 0.01 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 18 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 19 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0586 490.1063 558.0288 Red. masses -- 2.8208 4.8933 6.7869 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1159 0.6702 1.6889 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 2 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 4 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 5 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 7 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 8 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 9 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 10 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 13 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 14 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 15 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 16 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 17 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 18 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 702.9129 711.0992 747.8127 Red. masses -- 1.1929 2.2597 1.1284 Frc consts -- 0.3473 0.6732 0.3718 IR Inten -- 23.6194 0.2197 5.8760 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 2 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 3 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 4 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 5 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 6 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 7 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 8 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 9 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 10 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 13 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 14 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 15 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 16 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 17 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.5976 821.9268 853.9971 Red. masses -- 1.2638 5.8126 2.9230 Frc consts -- 0.4917 2.3136 1.2560 IR Inten -- 41.4955 3.1836 32.7010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 2 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 4 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 5 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 7 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 8 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 9 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 10 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 13 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 14 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 15 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 16 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 18 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.0669 898.2548 948.7415 Red. masses -- 2.8796 1.9735 1.5131 Frc consts -- 1.3562 0.9382 0.8024 IR Inten -- 59.5481 43.8205 4.0257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 2 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 4 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 5 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 7 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 8 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 9 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 10 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 13 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 14 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 15 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 16 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 17 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 18 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 19 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9982 962.0453 985.2737 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9135 2.9368 2.9921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 2 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 3 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 4 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 5 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 6 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 7 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 8 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 9 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 10 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 11 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 13 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 14 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 15 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 16 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4607 1054.7916 1106.2001 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2637 6.1888 5.2007 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 2 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 8 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 9 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 10 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 12 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 13 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 14 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 15 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 16 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 19 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2177 1185.7408 1194.5106 Red. masses -- 1.3588 13.4969 1.0618 Frc consts -- 1.0907 11.1806 0.8926 IR Inten -- 6.2867 185.3855 2.8601 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 2 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 3 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 4 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 5 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 8 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 9 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 10 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 13 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 14 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 15 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 16 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 17 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 18 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 19 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7798 1307.3477 1322.7584 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4717 20.4075 25.6532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 2 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 3 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 4 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 5 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 7 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 8 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 9 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 10 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 11 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 12 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 13 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 14 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 15 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 16 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2667 1382.5841 1446.7420 Red. masses -- 1.8926 1.9372 6.5340 Frc consts -- 2.0603 2.1818 8.0578 IR Inten -- 5.7090 10.9874 22.7727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.17 -0.18 -0.06 2 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 5 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 8 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 9 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 10 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 11 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 12 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 13 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 14 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 15 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 16 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.1946 1650.0893 1661.8222 Red. masses -- 8.4133 9.6650 9.8386 Frc consts -- 12.2994 15.5048 16.0086 IR Inten -- 116.1981 76.1915 9.7662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 2 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 5 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 6 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 0.31 -0.18 0.25 7 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 8 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 9 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 10 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 12 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 13 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 14 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 15 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 16 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 17 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5380 2708.0596 2717.0918 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0521 4.7360 4.7625 IR Inten -- 37.1789 39.7841 50.7786 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.18 0.03 0.00 -0.01 0.00 0.01 -0.06 0.02 8 1 0.10 -0.13 0.10 0.01 -0.05 0.02 0.00 -0.01 0.00 9 1 0.08 -0.22 0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 11 6 -0.01 -0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 12 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 13 1 0.01 -0.01 -0.01 0.00 0.01 0.00 0.44 0.52 0.42 14 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.16 0.53 -0.20 15 1 -0.01 -0.01 0.02 -0.56 -0.06 -0.56 0.01 0.00 0.01 16 1 0.01 -0.02 0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2753 2747.3630 2756.1463 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8447 53.2113 80.5913 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 5 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 8 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 9 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 10 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 14 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 15 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 16 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7754 2765.5191 2775.8983 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2740 203.1846 125.3848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 5 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 6 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 8 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 9 1 0.22 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 10 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 11 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 13 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 14 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 15 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 16 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.815812226.028592619.84318 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03329 Z -0.02943 0.03288 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): 1.65753 0.81074 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82962 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.05 165.68 254.35 322.32 (Kelvin) 349.20 424.72 438.44 501.84 604.75 625.49 644.66 705.15 802.88 1011.33 1023.11 1075.93 1169.15 1182.57 1228.71 1286.36 1292.39 1365.03 1379.78 1384.17 1417.59 1492.67 1517.61 1591.57 1679.36 1706.01 1718.63 1831.24 1880.98 1903.15 1955.68 1989.23 2081.54 2266.35 2374.11 2390.99 2497.05 3896.29 3909.28 3948.40 3952.84 3965.47 3973.57 3978.96 3993.89 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.272 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 27.777 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 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 0.720920D-44 -44.142113 -101.640972 Total V=0 0.373552D+17 16.572351 38.159249 Vib (Bot) 0.933568D-58 -58.029854 -133.618676 Vib (Bot) 1 0.325163D+01 0.512102 1.179157 Vib (Bot) 2 0.244624D+01 0.388500 0.894553 Vib (Bot) 3 0.177655D+01 0.249578 0.574676 Vib (Bot) 4 0.113737D+01 0.055904 0.128723 Vib (Bot) 5 0.881472D+00 -0.054791 -0.126162 Vib (Bot) 6 0.806895D+00 -0.093183 -0.214562 Vib (Bot) 7 0.645965D+00 -0.189791 -0.437010 Vib (Bot) 8 0.622405D+00 -0.205927 -0.474164 Vib (Bot) 9 0.529368D+00 -0.276242 -0.636071 Vib (Bot) 10 0.417649D+00 -0.379188 -0.873113 Vib (Bot) 11 0.399302D+00 -0.398699 -0.918038 Vib (Bot) 12 0.383336D+00 -0.416420 -0.958842 Vib (Bot) 13 0.338275D+00 -0.470730 -1.083897 Vib (Bot) 14 0.279055D+00 -0.554310 -1.276347 Vib (V=0) 0.483738D+03 2.684610 6.181544 Vib (V=0) 1 0.378985D+01 0.578622 1.332327 Vib (V=0) 2 0.299682D+01 0.476661 1.097551 Vib (V=0) 3 0.234557D+01 0.370249 0.852530 Vib (V=0) 4 0.174243D+01 0.241154 0.555278 Vib (V=0) 5 0.151341D+01 0.179956 0.414363 Vib (V=0) 6 0.144925D+01 0.161144 0.371047 Vib (V=0) 7 0.131687D+01 0.119542 0.275255 Vib (V=0) 8 0.129837D+01 0.113397 0.261107 Vib (V=0) 9 0.122817D+01 0.089258 0.205525 Vib (V=0) 10 0.115148D+01 0.061258 0.141051 Vib (V=0) 11 0.113988D+01 0.056858 0.130920 Vib (V=0) 12 0.113004D+01 0.053093 0.122251 Vib (V=0) 13 0.110368D+01 0.042843 0.098650 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902042D+06 5.955227 13.712416 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000064 -0.000000241 -0.000000137 2 6 0.000003025 0.000000102 -0.000002097 3 6 -0.000002312 0.000001304 0.000001892 4 6 0.000000504 -0.000000225 -0.000000254 5 6 -0.000000210 -0.000000002 0.000000047 6 6 0.000000084 0.000000088 -0.000000023 7 1 -0.000000054 0.000000083 0.000000092 8 1 0.000000036 -0.000000028 -0.000000160 9 1 0.000000010 0.000000022 0.000000028 10 1 -0.000000038 -0.000000028 0.000000013 11 6 0.000006007 -0.000002394 -0.000004440 12 6 0.000002004 -0.000000488 -0.000001366 13 1 0.000000758 -0.000000558 -0.000001196 14 1 0.000001081 0.000000973 -0.000001741 15 1 -0.000000732 -0.000000123 0.000000130 16 1 -0.000001244 0.000000318 0.000000104 17 16 -0.000005627 -0.000003387 0.000004923 18 8 -0.000003018 0.000004420 0.000003204 19 8 -0.000000207 0.000000164 0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006007 RMS 0.000001917 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020541 RMS 0.000004367 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 --- -0.03916 0.00558 0.00703 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 --- 0.03446 0.06440 0.07426 0.08135 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19685 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31183 0.40348 0.41842 0.44151 0.46896 Eigenvalues --- 0.49349 0.60785 0.64172 0.67698 0.70872 Eigenvalues --- 0.89970 Eigenvectors required to have negative eigenvalues: R15 D15 D21 D24 D13 1 -0.70896 0.30530 -0.29617 -0.25693 0.23904 R18 R19 A27 R5 D14 1 -0.17500 0.14844 -0.13242 0.12591 -0.11690 Angle between quadratic step and forces= 91.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R2 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R3 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R4 2.75961 0.00000 0.00000 0.00002 0.00002 2.75963 R5 2.59703 0.00000 0.00000 -0.00002 -0.00002 2.59701 R6 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R7 2.58600 0.00000 0.00000 -0.00002 -0.00002 2.58598 R8 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R15 3.97389 -0.00001 0.00000 0.00024 0.00024 3.97413 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R18 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R19 2.74357 0.00000 0.00000 -0.00002 -0.00002 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A2 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A3 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A4 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A5 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A6 2.12206 0.00000 0.00000 0.00002 0.00002 2.12208 A7 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A8 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A9 2.10318 0.00001 0.00000 -0.00001 -0.00001 2.10318 A10 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A11 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04141 A12 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A13 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A18 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A19 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A20 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A21 1.70430 -0.00002 0.00000 -0.00002 -0.00002 1.70428 A22 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A23 1.74810 0.00002 0.00000 0.00008 0.00008 1.74819 A24 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A25 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A26 1.96300 0.00000 0.00000 0.00001 0.00001 1.96300 A27 2.27713 0.00000 0.00000 0.00002 0.00002 2.27715 A28 2.11820 -0.00002 0.00000 -0.00003 -0.00003 2.11817 A29 1.98696 -0.00001 0.00000 0.00002 0.00002 1.98698 D1 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D2 -3.02142 0.00000 0.00000 -0.00003 -0.00003 -3.02145 D3 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D4 0.12164 0.00000 0.00000 -0.00003 -0.00003 0.12161 D5 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D6 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D7 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D8 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D9 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02041 D10 -3.03846 0.00000 0.00000 0.00001 0.00001 -3.03844 D11 2.99646 0.00000 0.00000 0.00003 0.00003 2.99649 D12 -0.02158 0.00000 0.00000 0.00004 0.00004 -0.02154 D13 -2.79855 0.00000 0.00000 -0.00007 -0.00007 -2.79862 D14 -0.04719 0.00000 0.00000 0.00003 0.00003 -0.04716 D15 0.47130 0.00000 0.00000 -0.00010 -0.00010 0.47120 D16 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D17 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D18 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D19 3.05285 0.00000 0.00000 -0.00001 -0.00001 3.05284 D20 -0.09946 0.00000 0.00000 -0.00001 -0.00001 -0.09946 D21 -0.37599 0.00000 0.00000 0.00009 0.00009 -0.37590 D22 2.90584 -0.00001 0.00000 0.00004 0.00004 2.90588 D23 1.03567 -0.00001 0.00000 -0.00005 -0.00005 1.03562 D24 2.89214 0.00000 0.00000 0.00010 0.00010 2.89224 D25 -0.10921 0.00000 0.00000 0.00005 0.00005 -0.10917 D26 -1.97939 -0.00001 0.00000 -0.00004 -0.00004 -1.97943 D27 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02336 D28 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D29 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D30 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D31 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D32 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D33 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D34 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D35 -0.69735 0.00000 0.00000 0.00007 0.00007 -0.69728 D36 -2.87515 0.00000 0.00000 0.00006 0.00006 -2.87509 D37 1.78160 0.00000 0.00000 -0.00005 -0.00005 1.78155 D38 2.34457 0.00000 0.00000 -0.00005 -0.00005 2.34451 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy= 2.446840D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 -DE/DX = 0.0 ! ! R2 R(1,6) 1.354 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3536 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4486 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0845 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,18) 2.1029 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0837 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0827 -DE/DX = 0.0 ! ! R18 R(15,18) 2.1599 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6001 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.039 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3609 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.574 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4502 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.5852 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0793 -DE/DX = 0.0 ! ! A8 A(2,3,11) 121.0333 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.5034 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6827 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9644 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.35 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2221 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8864 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.8901 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8151 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.522 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.6623 -DE/DX = 0.0 ! ! A19 A(3,11,15) 123.9964 -DE/DX = 0.0 ! ! A20 A(3,11,16) 122.2077 -DE/DX = 0.0 ! ! A21 A(3,11,18) 97.6492 -DE/DX = 0.0 ! ! A22 A(15,11,16) 113.3653 -DE/DX = 0.0 ! ! A23 A(16,11,18) 100.159 -DE/DX = 0.0 ! ! A24 A(2,12,13) 122.7949 -DE/DX = 0.0 ! ! A25 A(2,12,14) 121.3437 -DE/DX = 0.0 ! ! A26 A(13,12,14) 112.4715 -DE/DX = 0.0 ! ! A27 A(18,17,19) 130.4698 -DE/DX = 0.0 ! ! A28 A(11,18,17) 121.3639 -DE/DX = 0.0 ! ! A29 A(15,18,17) 113.8444 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1752 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -173.1146 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9086 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) 6.9692 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.8434 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4658 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.244 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.4468 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.1699 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -174.0908 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 171.6845 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) -1.2364 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) -160.3453 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) -2.7036 -DE/DX = 0.0 ! ! D15 D(3,2,12,13) 27.0032 -DE/DX = 0.0 ! ! D16 D(3,2,12,14) -175.3551 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 1.9557 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -178.6584 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 174.9156 -DE/DX = 0.0 ! ! D20 D(11,3,4,8) -5.6984 -DE/DX = 0.0 ! ! D21 D(2,3,11,15) -21.5428 -DE/DX = 0.0 ! ! D22 D(2,3,11,16) 166.4926 -DE/DX = 0.0 ! ! D23 D(2,3,11,18) 59.3393 -DE/DX = 0.0 ! ! D24 D(4,3,11,15) 165.7073 -DE/DX = 0.0 ! ! D25 D(4,3,11,16) -6.2573 -DE/DX = 0.0 ! ! D26 D(4,3,11,18) -113.4106 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -1.3382 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 179.1018 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.3026 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.2573 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.0887 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.7911 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.4885 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2138 -DE/DX = 0.0 ! ! D35 D(3,11,18,17) -39.9553 -DE/DX = 0.0 ! ! D36 D(16,11,18,17) -164.7339 -DE/DX = 0.0 ! ! D37 D(19,17,18,11) 102.078 -DE/DX = 0.0 ! ! 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R. BROWNING Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 20 19:49:32 2016.