Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040944/Gau-21841.inp" -scrdir="/home/scan-user-1/run/10040944/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21845. 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: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.488564.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.28535 -0.80977 0. C -0.22109 -1.09455 -0.78858 C 0.75479 -0.07159 -1.15393 C 0.54404 1.27401 -0.63931 C -0.59929 1.50876 0.2311 C -1.48188 0.52366 0.52617 H -2.0181 -1.57216 0.26449 H -0.05806 -2.09764 -1.18056 H -0.72347 2.51697 0.62704 H -2.34665 0.69913 1.16173 C 1.4846 2.2588 -0.83831 H 2.18428 2.25887 -1.66837 H 1.45751 3.19501 -0.29206 C 1.89959 -0.4125 -1.83379 H 2.49669 0.30286 -2.38225 H 2.09849 -1.43303 -2.12891 S 3.33652 0.00641 0.04231 O 3.03152 1.42874 0.11983 O 3.07417 -1.05494 0.95446 Add virtual bond connecting atoms O18 and C11 Dist= 3.78D+00. Add virtual bond connecting atoms O18 and H12 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3548 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4469 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4602 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.456 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3744 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.456 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3762 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0843 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.0 calculate D2E/DX2 analytically ! ! R16 R(12,18) 2.1458 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4567 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4238 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8024 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4847 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7122 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5564 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3732 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0702 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5339 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.4412 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.6439 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2917 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7493 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5131 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6275 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1057 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.2624 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1501 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9867 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.862 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 123.4405 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 121.866 calculate D2E/DX2 analytically ! ! A21 A(4,11,18) 99.3433 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.6567 calculate D2E/DX2 analytically ! ! A23 A(13,11,18) 97.8356 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 123.147 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 121.5044 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.6174 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 130.9309 calculate D2E/DX2 analytically ! ! A28 A(11,18,17) 122.7981 calculate D2E/DX2 analytically ! ! A29 A(12,18,17) 114.5852 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8857 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.3075 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.4289 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.378 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1561 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.449 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.8531 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.248 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0259 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 173.0039 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.7889 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) -7.1813 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.5848 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.9615 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -171.356 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) 1.0208 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) 160.9776 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) 1.0944 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) -26.284 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) 173.8328 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.3634 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.392 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.7588 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) 5.9966 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) 25.8779 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) -166.5129 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) -61.1483 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,12) -161.9148 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) 5.6944 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 111.0589 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4993 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.9112 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.2873 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.3022 calculate D2E/DX2 analytically ! ! D35 D(4,11,18,17) 39.9527 calculate D2E/DX2 analytically ! ! D36 D(13,11,18,17) 164.1967 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,11) -100.7889 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,12) -133.9616 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285347 -0.809769 0.000000 2 6 0 -0.221093 -1.094554 -0.788583 3 6 0 0.754788 -0.071588 -1.153926 4 6 0 0.544041 1.274014 -0.639308 5 6 0 -0.599290 1.508758 0.231100 6 6 0 -1.481885 0.523658 0.526174 7 1 0 -2.018099 -1.572159 0.264485 8 1 0 -0.058062 -2.097640 -1.180563 9 1 0 -0.723474 2.516968 0.627037 10 1 0 -2.346655 0.699134 1.161734 11 6 0 1.484597 2.258800 -0.838306 12 1 0 2.184283 2.258866 -1.668365 13 1 0 1.457509 3.195007 -0.292056 14 6 0 1.899592 -0.412500 -1.833785 15 1 0 2.496687 0.302855 -2.382246 16 1 0 2.098490 -1.433032 -2.128910 17 16 0 3.336521 0.006410 0.042314 18 8 0 3.031524 1.428735 0.119830 19 8 0 3.074169 -1.054943 0.954462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354844 0.000000 3 C 2.457358 1.460232 0.000000 4 C 2.845615 2.493557 1.455984 0.000000 5 C 2.428919 2.821351 2.499864 1.455995 0.000000 6 C 1.446898 2.436553 2.860028 2.454742 1.355162 7 H 1.090007 2.136888 3.457240 3.934730 3.392077 8 H 2.135081 1.089224 2.183191 3.467497 3.910477 9 H 3.431626 3.911452 3.472421 2.180633 1.090264 10 H 2.180089 3.396920 3.946548 3.454036 2.138891 11 C 4.217993 3.762557 2.462305 1.376245 2.459426 12 H 4.923240 4.219630 2.781927 2.172392 3.452377 13 H 4.862796 4.632988 3.450693 2.155278 2.710636 14 C 3.696543 2.460681 1.374411 2.471563 3.768208 15 H 4.606171 3.446570 2.164068 2.791739 4.227157 16 H 4.046118 2.700279 2.147012 3.458804 4.637003 17 S 4.693570 3.815643 2.846475 3.141556 4.217025 18 O 4.864220 4.215652 3.009477 2.605341 3.633400 19 O 4.469506 3.728073 3.285090 3.790210 4.537633 6 7 8 9 10 6 C 0.000000 7 H 2.179095 0.000000 8 H 3.436776 2.491192 0.000000 9 H 2.135098 4.304469 5.000480 0.000000 10 H 1.087454 2.464098 4.306502 2.495023 0.000000 11 C 3.697640 5.306720 4.634167 2.662604 4.594694 12 H 4.611696 6.006053 4.923942 3.713561 5.565215 13 H 4.055323 5.925830 5.576604 2.461941 4.776458 14 C 4.228497 4.593022 2.664358 4.638739 5.314083 15 H 4.933224 5.559151 3.705828 4.932293 6.014548 16 H 4.867976 4.763822 2.447812 5.582224 5.927376 17 S 4.870185 5.586877 4.176799 4.809196 5.833649 18 O 4.621162 5.875796 4.865376 3.942273 5.526544 19 O 4.840769 5.164763 3.931465 5.223777 5.701323 11 12 13 14 15 11 C 0.000000 12 H 1.085614 0.000000 13 H 1.084254 1.816256 0.000000 14 C 2.880806 2.691581 3.947971 0.000000 15 H 2.689572 2.105517 3.716629 1.081233 0.000000 16 H 3.958806 3.721501 5.020322 1.080807 1.798901 17 S 3.046042 3.054117 3.716132 2.400000 2.582962 18 O 2.000004 2.145828 2.401435 2.913422 2.795361 19 O 4.089211 4.318848 4.714814 3.093006 3.648386 16 17 18 19 16 H 0.000000 17 S 2.884255 0.000000 18 O 3.757272 1.456722 0.000000 19 O 3.256084 1.423837 2.620512 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556858 -1.105494 -0.264856 2 6 0 1.492604 -1.390279 0.523727 3 6 0 0.516723 -0.367313 0.889070 4 6 0 0.727470 0.978289 0.374452 5 6 0 1.870801 1.213033 -0.495956 6 6 0 2.753396 0.227933 -0.791030 7 1 0 3.289610 -1.867884 -0.529341 8 1 0 1.329573 -2.393365 0.915707 9 1 0 1.994985 2.221243 -0.891893 10 1 0 3.618166 0.403409 -1.426590 11 6 0 -0.213086 1.963075 0.573450 12 1 0 -0.912772 1.963141 1.403509 13 1 0 -0.185998 2.899282 0.027200 14 6 0 -0.628081 -0.708225 1.568929 15 1 0 -1.225176 0.007130 2.117390 16 1 0 -0.826979 -1.728757 1.864054 17 16 0 -2.065010 -0.289315 -0.307170 18 8 0 -1.760013 1.133010 -0.384686 19 8 0 -1.802658 -1.350668 -1.219318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6539090 0.8076155 0.6944511 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 341.2103900772 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) = -0.504001818621E-02 A.U. after 22 cycles NFock= 21 Conv=0.86D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.23D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.01D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.86D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.22D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.39D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.97D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.81D-09 Max=5.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16900 -1.09743 -1.08408 -1.01330 -0.98676 Alpha occ. eigenvalues -- -0.90047 -0.84438 -0.77143 -0.75029 -0.71332 Alpha occ. eigenvalues -- -0.63111 -0.60885 -0.58882 -0.56832 -0.54589 Alpha occ. eigenvalues -- -0.53565 -0.52462 -0.51720 -0.50978 -0.49444 Alpha occ. eigenvalues -- -0.47792 -0.45354 -0.44421 -0.43186 -0.42725 Alpha occ. eigenvalues -- -0.39684 -0.37452 -0.34297 -0.30779 Alpha virt. eigenvalues -- -0.03032 -0.01400 0.01949 0.03310 0.04589 Alpha virt. eigenvalues -- 0.09471 0.10282 0.14429 0.14603 0.16291 Alpha virt. eigenvalues -- 0.17248 0.18420 0.18876 0.19558 0.20826 Alpha virt. eigenvalues -- 0.20995 0.21208 0.21600 0.21707 0.22554 Alpha virt. eigenvalues -- 0.22798 0.22944 0.23676 0.27934 0.28913 Alpha virt. eigenvalues -- 0.29464 0.30087 0.33085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057245 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246206 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801853 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172009 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070195 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216833 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.858824 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839371 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858888 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846987 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.070361 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853359 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854222 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.537402 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.829986 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.828128 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.819412 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.631155 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 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.607562 Mulliken charges: 1 1 C -0.057245 2 C -0.246206 3 C 0.198147 4 C -0.172009 5 C -0.070195 6 C -0.216833 7 H 0.141176 8 H 0.160629 9 H 0.141112 10 H 0.153013 11 C -0.070361 12 H 0.146641 13 H 0.145778 14 C -0.537402 15 H 0.170014 16 H 0.171872 17 S 1.180588 18 O -0.631155 19 O -0.607562 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083931 2 C -0.085578 3 C 0.198147 4 C -0.172009 5 C 0.070916 6 C -0.063820 11 C 0.222058 14 C -0.195516 17 S 1.180588 18 O -0.631155 19 O -0.607562 APT charges: 1 1 C -0.057245 2 C -0.246206 3 C 0.198147 4 C -0.172009 5 C -0.070195 6 C -0.216833 7 H 0.141176 8 H 0.160629 9 H 0.141112 10 H 0.153013 11 C -0.070361 12 H 0.146641 13 H 0.145778 14 C -0.537402 15 H 0.170014 16 H 0.171872 17 S 1.180588 18 O -0.631155 19 O -0.607562 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083931 2 C -0.085578 3 C 0.198147 4 C -0.172009 5 C 0.070916 6 C -0.063820 11 C 0.222058 14 C -0.195516 17 S 1.180588 18 O -0.631155 19 O -0.607562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0112 Y= 1.5120 Z= 2.2669 Tot= 2.7249 N-N= 3.412103900772D+02 E-N=-6.110069570290D+02 KE=-3.439980674038D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.517 -4.413 122.594 -18.100 2.124 54.320 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 -0.000024413 0.000012202 0.000024350 2 6 0.000043652 0.000020473 -0.000022359 3 6 0.000012758 -0.000010125 0.000008690 4 6 -0.000007438 0.000000497 -0.000013527 5 6 0.000025825 0.000008327 -0.000021534 6 6 -0.000014820 -0.000027916 -0.000000664 7 1 0.000004444 -0.000001928 -0.000006088 8 1 -0.000008535 -0.000007053 -0.000005177 9 1 -0.000002284 0.000008234 0.000008593 10 1 0.000001727 0.000006219 0.000003582 11 6 0.000469091 -0.000255117 0.000395898 12 1 0.000021038 0.000004653 -0.000042670 13 1 0.000005917 -0.000034894 -0.000032910 14 6 0.003485941 0.001020945 0.004604001 15 1 0.000000789 -0.000000898 0.000000366 16 1 0.000003234 0.000004254 -0.000004979 17 16 -0.003531349 -0.001049937 -0.004547835 18 8 -0.000499113 0.000276699 -0.000315800 19 8 0.000013535 0.000025366 -0.000031936 ------------------------------------------------------------------- Cartesian Forces: Max 0.004604001 RMS 0.001104438 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013151292 RMS 0.002898284 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 --- -0.07822 0.00688 0.00838 0.00902 0.01111 Eigenvalues --- 0.01647 0.01666 0.01985 0.02262 0.02311 Eigenvalues --- 0.02471 0.02705 0.02911 0.03044 0.03306 Eigenvalues --- 0.03710 0.06392 0.07578 0.07896 0.08565 Eigenvalues --- 0.09469 0.10294 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13790 0.14836 0.14989 0.16492 Eigenvalues --- 0.19221 0.20751 0.24387 0.26264 0.26369 Eigenvalues --- 0.26794 0.27162 0.27484 0.27947 0.28064 Eigenvalues --- 0.29668 0.40521 0.41375 0.43049 0.46025 Eigenvalues --- 0.48817 0.57142 0.63816 0.66529 0.70476 Eigenvalues --- 0.80678 Eigenvectors required to have negative eigenvalues: R15 D19 D25 D28 D17 1 -0.65440 -0.29115 0.28120 0.23801 -0.22271 R19 R16 R7 A27 R9 1 0.20430 -0.16465 0.16314 -0.13864 0.13635 RFO step: Lambda0=1.583528254D-03 Lambda=-2.41627211D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04005391 RMS(Int)= 0.00079928 Iteration 2 RMS(Cart)= 0.00123728 RMS(Int)= 0.00026760 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00026760 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56028 0.00037 0.00000 -0.00163 -0.00163 2.55865 R2 2.73424 0.00061 0.00000 0.00338 0.00337 2.73762 R3 2.05982 0.00000 0.00000 0.00021 0.00021 2.06002 R4 2.75944 -0.00027 0.00000 0.00074 0.00074 2.76018 R5 2.05834 0.00001 0.00000 0.00075 0.00075 2.05909 R6 2.75141 -0.00268 0.00000 0.00816 0.00816 2.75958 R7 2.59726 0.00038 0.00000 0.00030 0.00030 2.59756 R8 2.75143 -0.00035 0.00000 0.00759 0.00759 2.75902 R9 2.60073 -0.00248 0.00000 -0.01586 -0.01586 2.58487 R10 2.56089 0.00030 0.00000 -0.00323 -0.00323 2.55766 R11 2.06030 0.00001 0.00000 0.00022 0.00022 2.06052 R12 2.05499 0.00000 0.00000 0.00075 0.00075 2.05574 R13 2.05151 -0.00010 0.00000 -0.00281 -0.00259 2.04892 R14 2.04894 -0.00005 0.00000 -0.00238 -0.00238 2.04657 R15 3.77946 -0.00423 0.00000 0.19085 0.19083 3.97029 R16 4.05503 -0.00078 0.00000 0.02512 0.02503 4.08006 R17 2.04323 0.00000 0.00000 0.00490 0.00490 2.04813 R18 2.04243 0.00000 0.00000 0.00351 0.00351 2.04594 R19 2.75281 0.00051 0.00000 -0.01001 -0.01001 2.74280 R20 2.69066 -0.00004 0.00000 0.00430 0.00430 2.69497 A1 2.10840 0.00006 0.00000 0.00010 0.00010 2.10849 A2 2.12031 -0.00004 0.00000 0.00077 0.00077 2.12108 A3 2.05446 -0.00002 0.00000 -0.00087 -0.00087 2.05360 A4 2.12156 -0.00078 0.00000 0.00094 0.00094 2.12250 A5 2.11836 0.00039 0.00000 -0.00024 -0.00024 2.11812 A6 2.04326 0.00039 0.00000 -0.00070 -0.00070 2.04256 A7 2.05135 0.00056 0.00000 0.00078 0.00078 2.05213 A8 2.10209 0.00268 0.00000 -0.00050 -0.00050 2.10160 A9 2.12309 -0.00345 0.00000 -0.00069 -0.00069 2.12239 A10 2.06458 0.00109 0.00000 -0.00411 -0.00411 2.06047 A11 2.10747 -0.00661 0.00000 0.00582 0.00581 2.11329 A12 2.10335 0.00532 0.00000 -0.00103 -0.00104 2.10231 A13 2.12280 -0.00099 0.00000 0.00115 0.00115 2.12395 A14 2.04388 0.00049 0.00000 -0.00272 -0.00272 2.04116 A15 2.11643 0.00049 0.00000 0.00159 0.00159 2.11802 A16 2.09701 0.00000 0.00000 0.00125 0.00125 2.09827 A17 2.05926 0.00001 0.00000 -0.00176 -0.00176 2.05750 A18 2.12689 -0.00001 0.00000 0.00050 0.00051 2.12740 A19 2.15444 0.00144 0.00000 0.01283 0.01144 2.16588 A20 2.12696 0.00094 0.00000 0.00616 0.00557 2.13253 A21 1.73387 -0.01315 0.00000 -0.03311 -0.03294 1.70093 A22 1.98368 -0.00178 0.00000 -0.00439 -0.00541 1.97828 A23 1.70755 0.00975 0.00000 0.03533 0.03546 1.74301 A24 2.14932 0.00000 0.00000 -0.00603 -0.00623 2.14309 A25 2.12065 0.00001 0.00000 -0.00265 -0.00284 2.11781 A26 1.96554 -0.00001 0.00000 -0.00193 -0.00214 1.96341 A27 2.28518 0.00003 0.00000 -0.00832 -0.00832 2.27685 A28 2.14323 -0.00957 0.00000 -0.02168 -0.02242 2.12081 A29 1.99989 -0.00696 0.00000 -0.00973 -0.00873 1.99116 D1 -0.01546 -0.00063 0.00000 0.00061 0.00061 -0.01485 D2 3.12951 -0.00123 0.00000 -0.00118 -0.00118 3.12833 D3 3.13162 0.00013 0.00000 0.00071 0.00071 3.13233 D4 -0.00660 -0.00047 0.00000 -0.00107 -0.00107 -0.00767 D5 0.00272 0.00050 0.00000 -0.00010 -0.00010 0.00263 D6 -3.13198 0.00061 0.00000 0.00036 0.00035 -3.13162 D7 3.13903 -0.00023 0.00000 -0.00019 -0.00019 3.13884 D8 0.00433 -0.00012 0.00000 0.00026 0.00026 0.00459 D9 -0.00045 -0.00038 0.00000 0.00103 0.00103 0.00058 D10 3.01949 -0.00257 0.00000 -0.00271 -0.00271 3.01678 D11 3.13791 0.00020 0.00000 0.00274 0.00274 3.14065 D12 -0.12534 -0.00199 0.00000 -0.00100 -0.00100 -0.12634 D13 0.02766 0.00150 0.00000 -0.00318 -0.00318 0.02448 D14 3.03620 0.00031 0.00000 0.00246 0.00247 3.03867 D15 -2.99073 0.00326 0.00000 0.00059 0.00059 -2.99013 D16 0.01782 0.00207 0.00000 0.00624 0.00624 0.02406 D17 2.80959 0.00099 0.00000 -0.01260 -0.01257 2.79702 D18 0.01910 0.00099 0.00000 0.02561 0.02557 0.04467 D19 -0.45874 -0.00098 0.00000 -0.01639 -0.01636 -0.47510 D20 3.03395 -0.00098 0.00000 0.02181 0.02178 3.05574 D21 -0.04125 -0.00166 0.00000 0.00382 0.00381 -0.03744 D22 3.11353 -0.00108 0.00000 0.00213 0.00212 3.11565 D23 -3.05012 0.00047 0.00000 -0.00236 -0.00234 -3.05246 D24 0.10466 0.00105 0.00000 -0.00405 -0.00403 0.10063 D25 0.45165 0.00157 0.00000 -0.07200 -0.07204 0.37961 D26 -2.90620 0.00491 0.00000 0.01371 0.01376 -2.89243 D27 -1.06724 0.00811 0.00000 0.03629 0.03625 -1.03099 D28 -2.82595 0.00000 0.00000 -0.06645 -0.06648 -2.89242 D29 0.09939 0.00334 0.00000 0.01926 0.01933 0.11872 D30 1.93834 0.00655 0.00000 0.04184 0.04182 1.98016 D31 0.02617 0.00065 0.00000 -0.00210 -0.00210 0.02407 D32 -3.12259 0.00054 0.00000 -0.00258 -0.00258 -3.12517 D33 -3.12915 0.00004 0.00000 -0.00037 -0.00037 -3.12952 D34 0.00527 -0.00007 0.00000 -0.00085 -0.00085 0.00442 D35 0.69731 -0.00013 0.00000 -0.00288 -0.00212 0.69519 D36 2.86577 0.00005 0.00000 0.00472 0.00432 2.87009 D37 -1.75910 -0.00083 0.00000 -0.02102 -0.02145 -1.78055 D38 -2.33807 0.00082 0.00000 -0.00756 -0.00713 -2.34520 Item Value Threshold Converged? Maximum Force 0.013151 0.000450 NO RMS Force 0.002898 0.000300 NO Maximum Displacement 0.139678 0.001800 NO RMS Displacement 0.040872 0.001200 NO Predicted change in Energy=-4.447965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272502 -0.808739 0.013749 2 6 0 -0.201288 -1.089726 -0.765228 3 6 0 0.763614 -0.059457 -1.140649 4 6 0 0.534428 1.294588 -0.644134 5 6 0 -0.621893 1.523565 0.217335 6 6 0 -1.490276 0.530745 0.520743 7 1 0 -1.996460 -1.576891 0.286119 8 1 0 -0.022151 -2.096576 -1.141315 9 1 0 -0.761826 2.535715 0.597997 10 1 0 -2.361110 0.701263 1.150020 11 6 0 1.452507 2.287310 -0.850659 12 1 0 2.200437 2.269831 -1.635436 13 1 0 1.419585 3.225096 -0.309961 14 6 0 1.917327 -0.396494 -1.807574 15 1 0 2.499750 0.321825 -2.372799 16 1 0 2.118082 -1.418054 -2.104681 17 16 0 3.325043 -0.055753 -0.006684 18 8 0 3.071930 1.367638 0.121874 19 8 0 3.053099 -1.128857 0.892371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353979 0.000000 3 C 2.457606 1.460626 0.000000 4 C 2.849876 2.498178 1.460305 0.000000 5 C 2.429893 2.823407 2.503938 1.460013 0.000000 6 C 1.448684 2.437445 2.861570 2.457605 1.353454 7 H 1.090118 2.136658 3.457785 3.939055 3.392195 8 H 2.134497 1.089623 2.183411 3.472314 3.912932 9 H 3.433294 3.913618 3.476316 2.182558 1.090382 10 H 2.180890 3.397152 3.948386 3.457624 2.137979 11 C 4.214072 3.761211 2.462922 1.367852 2.455006 12 H 4.925313 4.220446 2.781161 2.170107 3.457632 13 H 4.860447 4.631650 3.450888 2.149892 2.709406 14 C 3.696239 2.460810 1.374569 2.475027 3.772867 15 H 4.604745 3.445630 2.162809 2.792318 4.230559 16 H 4.044141 2.698409 2.147028 3.464041 4.642450 17 S 4.658844 3.752266 2.801216 3.165011 4.257081 18 O 4.860288 4.188023 2.993140 2.651607 3.698345 19 O 4.425525 3.652424 3.243228 3.818067 4.582203 6 7 8 9 10 6 C 0.000000 7 H 2.180229 0.000000 8 H 3.438116 2.491092 0.000000 9 H 2.134599 4.305242 5.003043 0.000000 10 H 1.087849 2.463590 4.306837 2.495526 0.000000 11 C 3.691374 5.302800 4.634389 2.657740 4.589329 12 H 4.614639 6.008626 4.924385 3.719398 5.570177 13 H 4.051777 5.923154 5.575836 2.461339 4.774404 14 C 4.229964 4.592888 2.663787 4.643542 5.315774 15 H 4.933209 5.557956 3.704755 4.936073 6.015163 16 H 4.869386 4.761366 2.443167 5.588437 5.928553 17 S 4.879494 5.542381 4.081183 4.876868 5.851783 18 O 4.655450 5.863941 4.813498 4.035937 5.569476 19 O 4.851252 5.105519 3.811761 5.298056 5.720959 11 12 13 14 15 11 C 0.000000 12 H 1.084241 0.000000 13 H 1.082996 1.810841 0.000000 14 C 2.886962 2.686832 3.950507 0.000000 15 H 2.697547 2.104285 3.721698 1.083825 0.000000 16 H 3.968033 3.718530 5.026705 1.082664 1.801316 17 S 3.115868 3.053836 3.806143 2.311055 2.534201 18 O 2.100988 2.159072 2.523267 2.857978 2.764870 19 O 4.155749 4.320639 4.803216 3.019278 3.615523 16 17 18 19 16 H 0.000000 17 S 2.777446 0.000000 18 O 3.691538 1.451425 0.000000 19 O 3.152810 1.426115 2.612758 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.511452 -1.173670 -0.225809 2 6 0 1.421696 -1.401585 0.544741 3 6 0 0.484293 -0.332906 0.880342 4 6 0 0.762020 1.000290 0.353136 5 6 0 1.936325 1.171511 -0.497352 6 6 0 2.777463 0.145058 -0.763283 7 1 0 3.214805 -1.970406 -0.468428 8 1 0 1.206378 -2.392489 0.943522 9 1 0 2.112688 2.168796 -0.901396 10 1 0 3.661519 0.272582 -1.384250 11 6 0 -0.127491 2.025686 0.521523 12 1 0 -0.886046 2.051295 1.295808 13 1 0 -0.058242 2.947845 -0.042132 14 6 0 -0.688154 -0.617169 1.539130 15 1 0 -1.255521 0.132942 2.077745 16 1 0 -0.924477 -1.624133 1.859028 17 16 0 -2.060371 -0.279690 -0.289559 18 8 0 -1.761505 1.131499 -0.450371 19 8 0 -1.809845 -1.383335 -1.157319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6592141 0.8138148 0.6904318 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 341.2626044655 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.017157 0.003722 0.010813 Ang= 2.36 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) = -0.539175814561E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-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 -0.000161318 0.000226964 0.000176946 2 6 0.000264555 0.000139525 -0.000222798 3 6 -0.001159651 0.000347827 0.000287828 4 6 -0.001055014 -0.001202944 0.000261152 5 6 0.000285575 0.000120954 -0.000323556 6 6 -0.000119509 -0.000332268 -0.000013023 7 1 0.000004225 -0.000003486 -0.000001622 8 1 0.000001447 -0.000004757 0.000012971 9 1 -0.000002403 -0.000004973 0.000002255 10 1 0.000014407 -0.000000815 0.000005134 11 6 0.001545338 0.000155835 0.000553219 12 1 -0.000054757 -0.000008412 -0.000291332 13 1 -0.000238983 0.000379781 -0.000161019 14 6 0.000861182 -0.000100702 0.000067446 15 1 -0.000219970 0.000076389 -0.000435983 16 1 -0.000211837 -0.000141539 -0.000355946 17 16 0.000592581 -0.000860536 0.000152105 18 8 -0.000298276 0.001362229 0.000093226 19 8 -0.000047592 -0.000149073 0.000192996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545338 RMS 0.000460869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001834721 RMS 0.000437346 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 --- -0.08139 0.00688 0.00837 0.00900 0.01111 Eigenvalues --- 0.01652 0.01673 0.01973 0.02275 0.02310 Eigenvalues --- 0.02634 0.02703 0.02884 0.03046 0.03273 Eigenvalues --- 0.03706 0.06383 0.07642 0.07893 0.08545 Eigenvalues --- 0.09472 0.10294 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13788 0.14837 0.14993 0.16492 Eigenvalues --- 0.19245 0.20992 0.24400 0.26264 0.26367 Eigenvalues --- 0.26794 0.27154 0.27485 0.27951 0.28064 Eigenvalues --- 0.29660 0.40526 0.41406 0.43066 0.46022 Eigenvalues --- 0.48928 0.57356 0.63816 0.66529 0.70487 Eigenvalues --- 0.81080 Eigenvectors required to have negative eigenvalues: R15 D25 D19 D28 D17 1 -0.66182 0.28452 -0.28244 0.23783 -0.21311 R19 R16 R7 A27 R9 1 0.20066 -0.16479 0.16131 -0.13471 0.13270 RFO step: Lambda0=2.472928951D-07 Lambda=-4.62416567D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00622915 RMS(Int)= 0.00001805 Iteration 2 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55865 0.00013 0.00000 0.00024 0.00024 2.55889 R2 2.73762 -0.00029 0.00000 -0.00029 -0.00029 2.73733 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76018 -0.00020 0.00000 -0.00031 -0.00031 2.75988 R5 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R6 2.75958 -0.00015 0.00000 -0.00053 -0.00053 2.75905 R7 2.59756 0.00075 0.00000 -0.00012 -0.00012 2.59744 R8 2.75902 -0.00023 0.00000 -0.00105 -0.00105 2.75797 R9 2.58487 0.00156 0.00000 0.00184 0.00184 2.58671 R10 2.55766 0.00017 0.00000 0.00043 0.00043 2.55808 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R13 2.04892 0.00018 0.00000 0.00081 0.00081 2.04973 R14 2.04657 0.00026 0.00000 0.00055 0.00055 2.04711 R15 3.97029 0.00017 0.00000 -0.00566 -0.00566 3.96463 R16 4.08006 0.00006 0.00000 0.00094 0.00094 4.08100 R17 2.04813 0.00016 0.00000 -0.00018 -0.00018 2.04795 R18 2.04594 0.00019 0.00000 0.00012 0.00012 2.04606 R19 2.74280 0.00105 0.00000 0.00162 0.00162 2.74441 R20 2.69497 0.00024 0.00000 -0.00039 -0.00039 2.69458 A1 2.10849 -0.00006 0.00000 0.00015 0.00015 2.10864 A2 2.12108 0.00002 0.00000 -0.00019 -0.00019 2.12089 A3 2.05360 0.00004 0.00000 0.00005 0.00005 2.05364 A4 2.12250 0.00005 0.00000 -0.00029 -0.00029 2.12221 A5 2.11812 -0.00003 0.00000 0.00002 0.00002 2.11814 A6 2.04256 -0.00002 0.00000 0.00027 0.00027 2.04283 A7 2.05213 0.00003 0.00000 -0.00006 -0.00006 2.05208 A8 2.10160 -0.00018 0.00000 0.00092 0.00092 2.10252 A9 2.12239 0.00018 0.00000 -0.00067 -0.00067 2.12172 A10 2.06047 -0.00004 0.00000 0.00067 0.00067 2.06114 A11 2.11329 0.00058 0.00000 -0.00124 -0.00124 2.11204 A12 2.10231 -0.00050 0.00000 0.00100 0.00100 2.10331 A13 2.12395 0.00009 0.00000 -0.00035 -0.00035 2.12360 A14 2.04116 -0.00004 0.00000 0.00041 0.00041 2.04157 A15 2.11802 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A16 2.09827 -0.00006 0.00000 -0.00006 -0.00006 2.09821 A17 2.05750 0.00003 0.00000 0.00017 0.00017 2.05766 A18 2.12740 0.00003 0.00000 -0.00011 -0.00011 2.12729 A19 2.16588 -0.00030 0.00000 -0.00237 -0.00239 2.16349 A20 2.13253 -0.00006 0.00000 0.00089 0.00086 2.13340 A21 1.70093 0.00183 0.00000 0.00471 0.00471 1.70564 A22 1.97828 0.00026 0.00000 0.00024 0.00022 1.97849 A23 1.74301 -0.00116 0.00000 0.00190 0.00189 1.74491 A24 2.14309 -0.00015 0.00000 -0.00020 -0.00020 2.14289 A25 2.11781 -0.00013 0.00000 -0.00030 -0.00030 2.11750 A26 1.96341 0.00004 0.00000 -0.00053 -0.00053 1.96288 A27 2.27685 -0.00013 0.00000 -0.00031 -0.00031 2.27655 A28 2.12081 0.00101 0.00000 -0.00260 -0.00260 2.11821 A29 1.99116 0.00063 0.00000 -0.00505 -0.00504 1.98611 D1 -0.01485 0.00010 0.00000 0.00012 0.00012 -0.01473 D2 3.12833 0.00018 0.00000 -0.00002 -0.00002 3.12831 D3 3.13233 -0.00001 0.00000 -0.00005 -0.00005 3.13228 D4 -0.00767 0.00006 0.00000 -0.00019 -0.00019 -0.00786 D5 0.00263 -0.00008 0.00000 -0.00074 -0.00074 0.00189 D6 -3.13162 -0.00009 0.00000 -0.00068 -0.00068 -3.13230 D7 3.13884 0.00003 0.00000 -0.00057 -0.00057 3.13827 D8 0.00459 0.00002 0.00000 -0.00051 -0.00051 0.00408 D9 0.00058 0.00006 0.00000 0.00172 0.00172 0.00230 D10 3.01678 0.00036 0.00000 0.00338 0.00338 3.02016 D11 3.14065 -0.00001 0.00000 0.00186 0.00186 -3.14068 D12 -0.12634 0.00028 0.00000 0.00352 0.00352 -0.12282 D13 0.02448 -0.00023 0.00000 -0.00289 -0.00289 0.02159 D14 3.03867 0.00000 0.00000 0.00108 0.00108 3.03975 D15 -2.99013 -0.00051 0.00000 -0.00469 -0.00469 -2.99482 D16 0.02406 -0.00027 0.00000 -0.00072 -0.00073 0.02333 D17 2.79702 -0.00055 0.00000 -0.00001 -0.00001 2.79701 D18 0.04467 0.00019 0.00000 0.00337 0.00337 0.04804 D19 -0.47510 -0.00025 0.00000 0.00177 0.00177 -0.47333 D20 3.05574 0.00049 0.00000 0.00515 0.00515 3.06089 D21 -0.03744 0.00026 0.00000 0.00241 0.00241 -0.03503 D22 3.11565 0.00016 0.00000 0.00173 0.00173 3.11738 D23 -3.05246 -0.00006 0.00000 -0.00136 -0.00137 -3.05383 D24 0.10063 -0.00016 0.00000 -0.00204 -0.00204 0.09859 D25 0.37961 -0.00001 0.00000 -0.00117 -0.00117 0.37844 D26 -2.89243 -0.00097 0.00000 -0.01361 -0.01361 -2.90604 D27 -1.03099 -0.00113 0.00000 -0.00772 -0.00771 -1.03869 D28 -2.89242 0.00027 0.00000 0.00287 0.00286 -2.88956 D29 0.11872 -0.00069 0.00000 -0.00957 -0.00958 0.10914 D30 1.98016 -0.00085 0.00000 -0.00368 -0.00367 1.97649 D31 0.02407 -0.00010 0.00000 -0.00058 -0.00058 0.02348 D32 -3.12517 -0.00009 0.00000 -0.00064 -0.00064 -3.12582 D33 -3.12952 0.00000 0.00000 0.00012 0.00012 -3.12940 D34 0.00442 0.00001 0.00000 0.00006 0.00006 0.00449 D35 0.69519 -0.00015 0.00000 0.00277 0.00277 0.69796 D36 2.87009 0.00002 0.00000 0.00565 0.00565 2.87575 D37 -1.78055 0.00007 0.00000 -0.00065 -0.00065 -1.78119 D38 -2.34520 -0.00011 0.00000 0.00072 0.00072 -2.34448 Item Value Threshold Converged? Maximum Force 0.001835 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.021709 0.001800 NO RMS Displacement 0.006223 0.001200 NO Predicted change in Energy=-2.300982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274678 -0.809083 0.012380 2 6 0 -0.203819 -1.090791 -0.767048 3 6 0 0.762165 -0.061316 -1.141226 4 6 0 0.535742 1.291651 -0.641341 5 6 0 -0.620566 1.522009 0.218833 6 6 0 -1.490774 0.530007 0.520691 7 1 0 -1.999602 -1.576629 0.283867 8 1 0 -0.026038 -2.097486 -1.144075 9 1 0 -0.759185 2.533892 0.600631 10 1 0 -2.361625 0.701250 1.149666 11 6 0 1.456191 2.283344 -0.848719 12 1 0 2.202169 2.262664 -1.635865 13 1 0 1.420263 3.225713 -0.315657 14 6 0 1.913881 -0.397169 -1.812063 15 1 0 2.495695 0.322703 -2.375754 16 1 0 2.110997 -1.417448 -2.116168 17 16 0 3.331595 -0.049342 0.002052 18 8 0 3.075006 1.374487 0.128518 19 8 0 3.060879 -1.121428 0.902366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354107 0.000000 3 C 2.457375 1.460464 0.000000 4 C 2.849220 2.497755 1.460025 0.000000 5 C 2.429913 2.823537 2.503722 1.459456 0.000000 6 C 1.448530 2.437521 2.861357 2.457068 1.353679 7 H 1.090112 2.136655 3.457516 3.938401 3.392274 8 H 2.134589 1.089583 2.183405 3.471971 3.913019 9 H 3.433257 3.913732 3.476159 2.182314 1.090364 10 H 2.180821 3.397253 3.948133 3.457024 2.138079 11 C 4.214528 3.761262 2.462653 1.368827 2.456057 12 H 4.923495 4.217734 2.778338 2.170005 3.457789 13 H 4.863116 4.633962 3.452422 2.151521 2.711691 14 C 3.696644 2.461265 1.374507 2.474262 3.772427 15 H 4.604328 3.445762 2.162558 2.790782 4.228628 16 H 4.045197 2.699112 2.146847 3.463490 4.642636 17 S 4.668519 3.765008 2.812329 3.166861 4.258604 18 O 4.868390 4.198849 3.003833 2.654695 3.699618 19 O 4.436969 3.666898 3.253336 3.818678 4.583450 6 7 8 9 10 6 C 0.000000 7 H 2.180116 0.000000 8 H 3.438112 2.491037 0.000000 9 H 2.134752 4.305270 5.003115 0.000000 10 H 1.087803 2.463615 4.306871 2.495561 0.000000 11 C 3.692435 5.303267 4.634210 2.659189 4.590455 12 H 4.614180 6.006697 4.921145 3.720900 5.570046 13 H 4.054682 5.925992 5.578038 2.463371 4.777317 14 C 4.230020 4.593408 2.664690 4.643005 5.315855 15 H 4.931967 5.557763 3.705872 4.933809 6.013771 16 H 4.870150 4.762618 2.444245 5.588563 5.929494 17 S 4.884657 5.552808 4.096609 4.875025 5.856036 18 O 4.659752 5.872381 4.826030 4.033377 5.572517 19 O 4.857001 5.118419 3.830101 5.295781 5.725981 11 12 13 14 15 11 C 0.000000 12 H 1.084670 0.000000 13 H 1.083285 1.811571 0.000000 14 C 2.884902 2.681207 3.950717 0.000000 15 H 2.693792 2.096913 3.718605 1.083730 0.000000 16 H 3.966240 3.712442 5.027713 1.082730 1.800973 17 S 3.111650 3.050204 3.805274 2.328499 2.547765 18 O 2.097992 2.159571 2.522400 2.872774 2.777270 19 O 4.151360 4.316489 4.803419 3.034515 3.626434 16 17 18 19 16 H 0.000000 17 S 2.801505 0.000000 18 O 3.709829 1.452281 0.000000 19 O 3.178279 1.425912 2.613166 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.518524 -1.166397 -0.232688 2 6 0 1.432255 -1.400865 0.541036 3 6 0 0.491211 -0.337090 0.881289 4 6 0 0.760069 0.997429 0.353609 5 6 0 1.931172 1.176403 -0.498739 6 6 0 2.776763 0.154345 -0.768592 7 1 0 3.224773 -1.959474 -0.478832 8 1 0 1.222851 -2.393464 0.938640 9 1 0 2.101624 2.175148 -0.901661 10 1 0 3.658499 0.287320 -1.391629 11 6 0 -0.134769 2.018399 0.528465 12 1 0 -0.889175 2.036082 1.307611 13 1 0 -0.067310 2.947035 -0.025239 14 6 0 -0.676246 -0.625933 1.546784 15 1 0 -1.243800 0.122248 2.087689 16 1 0 -0.904593 -1.633241 1.871582 17 16 0 -2.064887 -0.280903 -0.290207 18 8 0 -1.767803 1.132121 -0.445847 19 8 0 -1.814516 -1.380239 -1.163132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573078 0.8107197 0.6893737 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 341.0763005963 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001803 -0.000995 -0.001174 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540720371572E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 0.000004619 -0.000002074 -0.000006545 2 6 -0.000007762 -0.000015319 0.000015956 3 6 0.000154658 -0.000022183 0.000021905 4 6 -0.000038515 0.000083589 -0.000024639 5 6 0.000001526 -0.000009862 -0.000004603 6 6 0.000003558 0.000002429 0.000000077 7 1 0.000000417 -0.000000055 -0.000000047 8 1 -0.000000463 0.000001785 -0.000001603 9 1 -0.000001160 -0.000000603 0.000000335 10 1 -0.000000191 0.000000968 -0.000000839 11 6 0.000155968 -0.000038631 0.000052140 12 1 -0.000032260 0.000011306 -0.000000677 13 1 -0.000048165 -0.000017492 0.000020569 14 6 -0.000016797 0.000072545 0.000102479 15 1 0.000039375 -0.000043608 0.000085865 16 1 0.000068705 0.000049682 0.000105221 17 16 -0.000196676 -0.000032792 -0.000204409 18 8 -0.000089111 -0.000068994 -0.000111568 19 8 0.000002276 0.000029309 -0.000049617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204409 RMS 0.000062497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000866820 RMS 0.000191452 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 --- -0.08377 0.00251 0.00792 0.00863 0.01111 Eigenvalues --- 0.01351 0.01681 0.01893 0.02210 0.02279 Eigenvalues --- 0.02427 0.02716 0.02862 0.03038 0.03214 Eigenvalues --- 0.03648 0.06299 0.07851 0.07949 0.08545 Eigenvalues --- 0.09560 0.10293 0.10804 0.10943 0.11158 Eigenvalues --- 0.11261 0.13788 0.14838 0.15017 0.16494 Eigenvalues --- 0.19312 0.22471 0.24719 0.26264 0.26368 Eigenvalues --- 0.26804 0.27154 0.27491 0.28006 0.28066 Eigenvalues --- 0.29668 0.40565 0.41529 0.43196 0.46022 Eigenvalues --- 0.49300 0.58384 0.63816 0.66529 0.70539 Eigenvalues --- 0.83064 Eigenvectors required to have negative eigenvalues: R15 D25 D19 D28 R19 1 -0.67222 0.24997 -0.24931 0.24191 0.20215 D17 A29 R7 R16 A23 1 -0.19139 -0.17012 0.15491 -0.15136 0.14657 RFO step: Lambda0=4.831434561D-06 Lambda=-7.06971406D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00248070 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00001 0.00000 -0.00014 -0.00014 2.55875 R2 2.73733 0.00004 0.00000 0.00019 0.00019 2.73751 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75988 0.00000 0.00000 0.00021 0.00021 2.76009 R5 2.05901 0.00000 0.00000 0.00003 0.00003 2.05905 R6 2.75905 -0.00015 0.00000 0.00054 0.00054 2.75959 R7 2.59744 -0.00009 0.00000 -0.00037 -0.00037 2.59707 R8 2.75797 -0.00003 0.00000 0.00035 0.00035 2.75832 R9 2.58671 -0.00018 0.00000 -0.00071 -0.00071 2.58600 R10 2.55808 0.00001 0.00000 -0.00018 -0.00018 2.55790 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R13 2.04973 -0.00002 0.00000 -0.00023 -0.00023 2.04950 R14 2.04711 0.00000 0.00000 -0.00004 -0.00004 2.04707 R15 3.96463 -0.00029 0.00000 0.00807 0.00807 3.97270 R16 4.08100 -0.00006 0.00000 0.00055 0.00055 4.08155 R17 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R18 2.04606 -0.00006 0.00000 -0.00004 -0.00004 2.04602 R19 2.74441 -0.00001 0.00000 -0.00082 -0.00082 2.74359 R20 2.69458 -0.00005 0.00000 -0.00004 -0.00004 2.69454 A1 2.10864 0.00000 0.00000 -0.00001 -0.00001 2.10863 A2 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A3 2.05364 0.00000 0.00000 -0.00005 -0.00005 2.05360 A4 2.12221 -0.00005 0.00000 0.00011 0.00011 2.12232 A5 2.11814 0.00003 0.00000 0.00000 0.00000 2.11814 A6 2.04283 0.00002 0.00000 -0.00010 -0.00010 2.04272 A7 2.05208 0.00004 0.00000 -0.00004 -0.00004 2.05203 A8 2.10252 0.00015 0.00000 -0.00026 -0.00026 2.10226 A9 2.12172 -0.00020 0.00000 0.00034 0.00034 2.12206 A10 2.06114 0.00006 0.00000 -0.00023 -0.00023 2.06091 A11 2.11204 -0.00041 0.00000 0.00030 0.00030 2.11235 A12 2.10331 0.00034 0.00000 -0.00008 -0.00008 2.10324 A13 2.12360 -0.00005 0.00000 0.00014 0.00014 2.12374 A14 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A15 2.11796 0.00003 0.00000 0.00001 0.00001 2.11797 A16 2.09821 0.00000 0.00000 0.00005 0.00005 2.09826 A17 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.16349 0.00010 0.00000 0.00063 0.00063 2.16412 A20 2.13340 0.00000 0.00000 -0.00032 -0.00032 2.13308 A21 1.70564 -0.00087 0.00000 -0.00149 -0.00148 1.70416 A22 1.97849 -0.00008 0.00000 -0.00003 -0.00003 1.97846 A23 1.74491 0.00069 0.00000 0.00290 0.00290 1.74780 A24 2.14289 0.00005 0.00000 0.00029 0.00028 2.14318 A25 2.11750 0.00004 0.00000 0.00034 0.00034 2.11784 A26 1.96288 -0.00003 0.00000 0.00005 0.00005 1.96292 A27 2.27655 0.00004 0.00000 0.00054 0.00054 2.27709 A28 2.11821 -0.00054 0.00000 0.00001 0.00001 2.11822 A29 1.98611 -0.00038 0.00000 0.00054 0.00054 1.98666 D1 -0.01473 -0.00005 0.00000 -0.00009 -0.00009 -0.01482 D2 3.12831 -0.00009 0.00000 -0.00010 -0.00010 3.12821 D3 3.13228 0.00001 0.00000 -0.00003 -0.00003 3.13225 D4 -0.00786 -0.00003 0.00000 -0.00004 -0.00004 -0.00791 D5 0.00189 0.00003 0.00000 -0.00031 -0.00031 0.00159 D6 -3.13230 0.00004 0.00000 -0.00030 -0.00030 -3.13260 D7 3.13827 -0.00002 0.00000 -0.00036 -0.00036 3.13791 D8 0.00408 -0.00001 0.00000 -0.00035 -0.00035 0.00373 D9 0.00230 -0.00002 0.00000 0.00077 0.00077 0.00307 D10 3.02016 -0.00018 0.00000 0.00109 0.00109 3.02125 D11 -3.14068 0.00001 0.00000 0.00078 0.00078 -3.13990 D12 -0.12282 -0.00014 0.00000 0.00110 0.00110 -0.12172 D13 0.02159 0.00010 0.00000 -0.00105 -0.00105 0.02055 D14 3.03975 0.00000 0.00000 -0.00109 -0.00109 3.03866 D15 -2.99482 0.00023 0.00000 -0.00133 -0.00133 -2.99615 D16 0.02333 0.00013 0.00000 -0.00137 -0.00137 0.02197 D17 2.79701 0.00015 0.00000 0.00143 0.00143 2.79844 D18 0.04804 -0.00003 0.00000 -0.00071 -0.00071 0.04734 D19 -0.47333 0.00000 0.00000 0.00174 0.00174 -0.47159 D20 3.06089 -0.00018 0.00000 -0.00040 -0.00040 3.06048 D21 -0.03503 -0.00012 0.00000 0.00070 0.00070 -0.03433 D22 3.11738 -0.00008 0.00000 0.00062 0.00062 3.11800 D23 -3.05383 0.00004 0.00000 0.00071 0.00071 -3.05311 D24 0.09859 0.00008 0.00000 0.00063 0.00063 0.09922 D25 0.37844 0.00014 0.00000 -0.00239 -0.00239 0.37605 D26 -2.90604 0.00034 0.00000 0.00012 0.00012 -2.90592 D27 -1.03869 0.00059 0.00000 0.00253 0.00253 -1.03617 D28 -2.88956 0.00002 0.00000 -0.00244 -0.00244 -2.89201 D29 0.10914 0.00022 0.00000 0.00007 0.00007 0.10921 D30 1.97649 0.00046 0.00000 0.00248 0.00248 1.97897 D31 0.02348 0.00005 0.00000 -0.00001 -0.00001 0.02347 D32 -3.12582 0.00004 0.00000 -0.00002 -0.00002 -3.12584 D33 -3.12940 0.00001 0.00000 0.00007 0.00007 -3.12933 D34 0.00449 0.00000 0.00000 0.00006 0.00006 0.00455 D35 0.69796 0.00007 0.00000 0.00005 0.00005 0.69800 D36 2.87575 0.00000 0.00000 0.00008 0.00008 2.87583 D37 -1.78119 -0.00002 0.00000 -0.00085 -0.00085 -1.78205 D38 -2.34448 0.00005 0.00000 -0.00048 -0.00048 -2.34496 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.009211 0.001800 NO RMS Displacement 0.002483 0.001200 NO Predicted change in Energy=-1.119046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273944 -0.808947 0.013345 2 6 0 -0.202621 -1.090526 -0.765358 3 6 0 0.762599 -0.060571 -1.140624 4 6 0 0.535229 1.292871 -0.641624 5 6 0 -0.622023 1.522993 0.217655 6 6 0 -1.491484 0.530627 0.520046 7 1 0 -1.998231 -1.576835 0.285568 8 1 0 -0.023705 -2.097526 -1.141079 9 1 0 -0.761727 2.535168 0.598305 10 1 0 -2.362890 0.701764 1.148306 11 6 0 1.454961 2.284792 -0.848633 12 1 0 2.203133 2.263845 -1.633520 13 1 0 1.417759 3.227213 -0.315799 14 6 0 1.913944 -0.396378 -1.811720 15 1 0 2.496078 0.323387 -2.375226 16 1 0 2.111939 -1.416774 -2.114782 17 16 0 3.331561 -0.052607 -0.000384 18 8 0 3.076492 1.370834 0.128519 19 8 0 3.061227 -1.126303 0.898091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457482 1.460575 0.000000 4 C 2.849515 2.498062 1.460310 0.000000 5 C 2.429957 2.823596 2.503952 1.459640 0.000000 6 C 1.448630 2.437533 2.861508 2.457246 1.353585 7 H 1.090113 2.136623 3.457638 3.938695 3.392270 8 H 2.134533 1.089600 2.183451 3.472270 3.913094 9 H 3.433315 3.913800 3.476392 2.182389 1.090371 10 H 2.180868 3.397230 3.948295 3.457217 2.138023 11 C 4.214398 3.761287 2.462793 1.368454 2.455845 12 H 4.923849 4.218194 2.778668 2.169920 3.457922 13 H 4.862530 4.633638 3.452405 2.150976 2.711024 14 C 3.696446 2.461009 1.374312 2.474579 3.772729 15 H 4.604403 3.445838 2.162549 2.791094 4.229024 16 H 4.045069 2.698994 2.146855 3.463868 4.642956 17 S 4.667217 3.762034 2.810654 3.168749 4.261559 18 O 4.867341 4.196414 3.002291 2.656542 3.702718 19 O 4.435899 3.663475 3.252051 3.821491 4.587820 6 7 8 9 10 6 C 0.000000 7 H 2.180176 0.000000 8 H 3.438154 2.491023 0.000000 9 H 2.134678 4.305265 5.003198 0.000000 10 H 1.087817 2.463596 4.306866 2.495514 0.000000 11 C 3.692142 5.303122 4.634295 2.658952 4.590177 12 H 4.614335 6.007094 4.921673 3.720895 5.570208 13 H 4.053875 5.925327 5.577791 2.462656 4.776484 14 C 4.230061 4.593170 2.664235 4.643425 5.315917 15 H 4.932160 5.557831 3.705839 4.934284 6.013985 16 H 4.870251 4.762436 2.443869 5.588975 5.929590 17 S 4.885977 5.550830 4.091538 4.879551 5.857929 18 O 4.661078 5.870795 4.822098 4.038354 5.574451 19 O 4.859580 5.116276 3.823388 5.302001 5.729352 11 12 13 14 15 11 C 0.000000 12 H 1.084550 0.000000 13 H 1.083261 1.811431 0.000000 14 C 2.885632 2.681822 3.951505 0.000000 15 H 2.694720 2.097932 3.719707 1.083734 0.000000 16 H 3.966905 3.713069 5.028403 1.082708 1.800986 17 S 3.115219 3.050645 3.810426 2.325673 2.545442 18 O 2.102262 2.159862 2.528826 2.870380 2.775385 19 O 4.155322 4.317231 4.809118 3.031852 3.624306 16 17 18 19 16 H 0.000000 17 S 2.796266 0.000000 18 O 3.705876 1.451848 0.000000 19 O 3.172211 1.425889 2.613076 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515760 -1.170613 -0.231228 2 6 0 1.428052 -1.401899 0.541298 3 6 0 0.489631 -0.335391 0.880718 4 6 0 0.762417 0.998435 0.352513 5 6 0 1.935379 1.173849 -0.498334 6 6 0 2.778396 0.149458 -0.766918 7 1 0 3.219981 -1.965708 -0.476673 8 1 0 1.215300 -2.393912 0.938633 9 1 0 2.109145 2.172063 -0.901178 10 1 0 3.661360 0.279852 -1.388784 11 6 0 -0.129808 2.021563 0.525169 12 1 0 -0.886887 2.041401 1.301497 13 1 0 -0.058876 2.949423 -0.029358 14 6 0 -0.678476 -0.621106 1.546019 15 1 0 -1.245253 0.128731 2.085453 16 1 0 -0.909892 -1.627690 1.870813 17 16 0 -2.065235 -0.279543 -0.289461 18 8 0 -1.766778 1.132308 -0.449030 19 8 0 -1.816874 -1.381964 -1.159026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575737 0.8108704 0.6889854 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 341.0719411251 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000885 0.000132 0.000732 Ang= 0.13 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) = -0.540825510438E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 -0.000005409 0.000009176 0.000009368 2 6 0.000011128 0.000002455 -0.000006168 3 6 -0.000026690 0.000008251 0.000033803 4 6 -0.000054078 -0.000044130 -0.000014255 5 6 0.000013931 0.000005205 -0.000013587 6 6 -0.000005046 -0.000014722 -0.000001310 7 1 -0.000000260 0.000000354 -0.000000435 8 1 -0.000002112 0.000001013 -0.000003837 9 1 -0.000000195 0.000000017 -0.000000791 10 1 0.000000738 -0.000000430 0.000000471 11 6 0.000077173 0.000017912 0.000017786 12 1 -0.000006240 0.000000073 -0.000010621 13 1 -0.000014553 0.000005859 0.000011323 14 6 0.000034148 0.000011638 0.000002936 15 1 -0.000006926 -0.000001647 -0.000004933 16 1 0.000000365 -0.000000291 0.000006793 17 16 0.000000929 -0.000056594 -0.000009521 18 8 -0.000016180 0.000056304 -0.000017047 19 8 -0.000000721 -0.000000444 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077173 RMS 0.000020351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000056802 RMS 0.000013261 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 --- -0.07631 0.00375 0.00768 0.00863 0.01107 Eigenvalues --- 0.01342 0.01683 0.01887 0.02224 0.02279 Eigenvalues --- 0.02453 0.02704 0.02796 0.03038 0.03189 Eigenvalues --- 0.03634 0.06264 0.07850 0.07921 0.08543 Eigenvalues --- 0.09558 0.10292 0.10804 0.10943 0.11158 Eigenvalues --- 0.11261 0.13787 0.14838 0.15013 0.16494 Eigenvalues --- 0.19312 0.22274 0.24633 0.26264 0.26367 Eigenvalues --- 0.26800 0.27151 0.27491 0.27997 0.28065 Eigenvalues --- 0.29634 0.40559 0.41533 0.43170 0.46014 Eigenvalues --- 0.49343 0.58441 0.63816 0.66529 0.70538 Eigenvalues --- 0.83142 Eigenvectors required to have negative eigenvalues: R15 D19 D28 D25 D17 1 -0.65050 -0.26322 0.23340 0.23166 -0.20253 R19 A29 A23 D18 R7 1 0.19953 -0.18320 0.15883 0.15635 0.15489 RFO step: Lambda0=6.427256433D-08 Lambda=-1.04901388D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040706 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 0.00000 0.00000 2.55875 R2 2.73751 -0.00001 0.00000 -0.00001 -0.00001 2.73751 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00001 0.00001 2.76009 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R6 2.75959 -0.00003 0.00000 -0.00001 -0.00001 2.75957 R7 2.59707 0.00002 0.00000 0.00000 0.00000 2.59707 R8 2.75832 -0.00001 0.00000 0.00002 0.00002 2.75834 R9 2.58600 0.00005 0.00000 0.00005 0.00005 2.58605 R10 2.55790 0.00001 0.00000 0.00000 0.00000 2.55791 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04950 0.00000 0.00000 -0.00003 -0.00003 2.04947 R14 2.04707 0.00001 0.00000 0.00004 0.00004 2.04711 R15 3.97270 -0.00002 0.00000 0.00045 0.00045 3.97315 R16 4.08155 -0.00001 0.00000 0.00000 0.00000 4.08154 R17 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04795 R18 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R19 2.74359 0.00006 0.00000 0.00000 0.00000 2.74359 R20 2.69454 0.00000 0.00000 -0.00002 -0.00002 2.69452 A1 2.10863 0.00000 0.00000 -0.00002 -0.00002 2.10861 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00001 0.00001 2.05360 A4 2.12232 -0.00001 0.00000 0.00001 0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05203 0.00001 0.00000 0.00002 0.00002 2.05206 A8 2.10226 0.00002 0.00000 -0.00004 -0.00004 2.10221 A9 2.12206 -0.00003 0.00000 0.00003 0.00003 2.12209 A10 2.06091 0.00000 0.00000 -0.00005 -0.00005 2.06086 A11 2.11235 -0.00002 0.00000 0.00015 0.00015 2.11250 A12 2.10324 0.00002 0.00000 -0.00014 -0.00014 2.10310 A13 2.12374 0.00000 0.00000 0.00004 0.00004 2.12378 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11797 0.00000 0.00000 -0.00002 -0.00002 2.11794 A16 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A17 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.16412 0.00000 0.00000 0.00007 0.00007 2.16419 A20 2.13308 -0.00001 0.00000 -0.00021 -0.00021 2.13287 A21 1.70416 -0.00003 0.00000 0.00025 0.00025 1.70441 A22 1.97846 0.00001 0.00000 0.00020 0.00020 1.97866 A23 1.74780 0.00003 0.00000 -0.00045 -0.00045 1.74735 A24 2.14318 0.00000 0.00000 -0.00003 -0.00003 2.14314 A25 2.11784 0.00000 0.00000 -0.00003 -0.00003 2.11782 A26 1.96292 0.00000 0.00000 0.00012 0.00012 1.96304 A27 2.27709 0.00000 0.00000 0.00001 0.00001 2.27710 A28 2.11822 -0.00002 0.00000 0.00026 0.00026 2.11848 A29 1.98666 -0.00001 0.00000 0.00084 0.00084 1.98749 D1 -0.01482 0.00000 0.00000 0.00019 0.00019 -0.01462 D2 3.12821 0.00000 0.00000 0.00036 0.00036 3.12857 D3 3.13225 0.00000 0.00000 0.00006 0.00006 3.13230 D4 -0.00791 0.00000 0.00000 0.00022 0.00022 -0.00769 D5 0.00159 0.00000 0.00000 0.00010 0.00010 0.00168 D6 -3.13260 0.00000 0.00000 0.00003 0.00003 -3.13257 D7 3.13791 0.00000 0.00000 0.00023 0.00023 3.13814 D8 0.00373 0.00000 0.00000 0.00016 0.00016 0.00389 D9 0.00307 0.00000 0.00000 -0.00042 -0.00042 0.00265 D10 3.02125 -0.00001 0.00000 -0.00029 -0.00029 3.02096 D11 -3.13990 0.00000 0.00000 -0.00057 -0.00057 -3.14047 D12 -0.12172 -0.00001 0.00000 -0.00045 -0.00045 -0.12217 D13 0.02055 0.00000 0.00000 0.00035 0.00035 0.02090 D14 3.03866 0.00000 0.00000 0.00000 0.00000 3.03866 D15 -2.99615 0.00001 0.00000 0.00023 0.00023 -2.99592 D16 0.02197 0.00000 0.00000 -0.00012 -0.00012 0.02185 D17 2.79844 -0.00001 0.00000 -0.00016 -0.00016 2.79828 D18 0.04734 0.00000 0.00000 -0.00037 -0.00037 0.04697 D19 -0.47159 -0.00001 0.00000 -0.00003 -0.00003 -0.47163 D20 3.06048 -0.00001 0.00000 -0.00024 -0.00024 3.06024 D21 -0.03433 0.00000 0.00000 -0.00008 -0.00008 -0.03441 D22 3.11800 0.00000 0.00000 -0.00005 -0.00005 3.11796 D23 -3.05311 0.00001 0.00000 0.00025 0.00025 -3.05287 D24 0.09922 0.00001 0.00000 0.00028 0.00028 0.09950 D25 0.37605 0.00002 0.00000 0.00051 0.00051 0.37656 D26 -2.90592 0.00001 0.00000 0.00104 0.00104 -2.90489 D27 -1.03617 0.00003 0.00000 0.00058 0.00058 -1.03558 D28 -2.89201 0.00001 0.00000 0.00016 0.00016 -2.89185 D29 0.10921 0.00001 0.00000 0.00068 0.00068 0.10989 D30 1.97897 0.00002 0.00000 0.00023 0.00023 1.97920 D31 0.02347 0.00000 0.00000 -0.00015 -0.00015 0.02332 D32 -3.12584 0.00000 0.00000 -0.00008 -0.00008 -3.12592 D33 -3.12933 0.00000 0.00000 -0.00019 -0.00019 -3.12952 D34 0.00455 0.00000 0.00000 -0.00011 -0.00011 0.00443 D35 0.69800 0.00000 0.00000 -0.00129 -0.00129 0.69671 D36 2.87583 -0.00001 0.00000 -0.00157 -0.00157 2.87426 D37 -1.78205 0.00000 0.00000 0.00105 0.00105 -1.78100 D38 -2.34496 0.00000 0.00000 0.00075 0.00075 -2.34421 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001553 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-2.031430D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0845 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,18) 2.1023 -DE/DX = 0.0 ! ! R16 R(12,18) 2.1599 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0837 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0827 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0001 ! ! R20 R(17,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8154 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5215 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5728 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.4504 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.5851 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0813 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0286 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5065 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6816 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9649 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3505 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2217 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8905 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8864 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.9948 -DE/DX = 0.0 ! ! A20 A(4,11,13) 122.2163 -DE/DX = 0.0 ! ! A21 A(4,11,18) 97.641 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.3575 -DE/DX = 0.0 ! ! A23 A(13,11,18) 100.1418 -DE/DX = 0.0 ! ! A24 A(3,14,15) 122.7949 -DE/DX = 0.0 ! ! A25 A(3,14,16) 121.3436 -DE/DX = 0.0 ! ! A26 A(15,14,16) 112.4672 -DE/DX = 0.0 ! ! A27 A(18,17,19) 130.4674 -DE/DX = 0.0 ! ! A28 A(11,18,17) 121.3648 -DE/DX = 0.0 ! ! A29 A(12,18,17) 113.8269 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8491 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2333 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4646 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.453 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0908 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4845 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7889 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2136 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1759 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 173.105 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9031 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -6.974 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1772 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.1025 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -171.6667 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 1.2585 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) 160.339 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 2.7121 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) -27.0203 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 175.3528 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9668 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.6485 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9305 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 5.6848 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 21.5459 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) -166.4972 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) -59.3679 -DE/DX = 0.0 ! ! D28 D(5,4,11,12) -165.6998 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) 6.2571 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 113.3864 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3447 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.0974 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.2975 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.2605 -DE/DX = 0.0 ! ! D35 D(4,11,18,17) 39.9927 -DE/DX = 0.0 ! ! D36 D(13,11,18,17) 164.7728 -DE/DX = 0.0 ! ! D37 D(19,17,18,11) -102.1039 -DE/DX = 0.0 ! ! D38 D(19,17,18,12) -134.3563 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273944 -0.808947 0.013345 2 6 0 -0.202621 -1.090526 -0.765358 3 6 0 0.762599 -0.060571 -1.140624 4 6 0 0.535229 1.292871 -0.641624 5 6 0 -0.622023 1.522993 0.217655 6 6 0 -1.491484 0.530627 0.520046 7 1 0 -1.998231 -1.576835 0.285568 8 1 0 -0.023705 -2.097526 -1.141079 9 1 0 -0.761727 2.535168 0.598305 10 1 0 -2.362890 0.701764 1.148306 11 6 0 1.454961 2.284792 -0.848633 12 1 0 2.203133 2.263845 -1.633520 13 1 0 1.417759 3.227213 -0.315799 14 6 0 1.913944 -0.396378 -1.811720 15 1 0 2.496078 0.323387 -2.375226 16 1 0 2.111939 -1.416774 -2.114782 17 16 0 3.331561 -0.052607 -0.000384 18 8 0 3.076492 1.370834 0.128519 19 8 0 3.061227 -1.126303 0.898091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457482 1.460575 0.000000 4 C 2.849515 2.498062 1.460310 0.000000 5 C 2.429957 2.823596 2.503952 1.459640 0.000000 6 C 1.448630 2.437533 2.861508 2.457246 1.353585 7 H 1.090113 2.136623 3.457638 3.938695 3.392270 8 H 2.134533 1.089600 2.183451 3.472270 3.913094 9 H 3.433315 3.913800 3.476392 2.182389 1.090371 10 H 2.180868 3.397230 3.948295 3.457217 2.138023 11 C 4.214398 3.761287 2.462793 1.368454 2.455845 12 H 4.923849 4.218194 2.778668 2.169920 3.457922 13 H 4.862530 4.633638 3.452405 2.150976 2.711024 14 C 3.696446 2.461009 1.374312 2.474579 3.772729 15 H 4.604403 3.445838 2.162549 2.791094 4.229024 16 H 4.045069 2.698994 2.146855 3.463868 4.642956 17 S 4.667217 3.762034 2.810654 3.168749 4.261559 18 O 4.867341 4.196414 3.002291 2.656542 3.702718 19 O 4.435899 3.663475 3.252051 3.821491 4.587820 6 7 8 9 10 6 C 0.000000 7 H 2.180176 0.000000 8 H 3.438154 2.491023 0.000000 9 H 2.134678 4.305265 5.003198 0.000000 10 H 1.087817 2.463596 4.306866 2.495514 0.000000 11 C 3.692142 5.303122 4.634295 2.658952 4.590177 12 H 4.614335 6.007094 4.921673 3.720895 5.570208 13 H 4.053875 5.925327 5.577791 2.462656 4.776484 14 C 4.230061 4.593170 2.664235 4.643425 5.315917 15 H 4.932160 5.557831 3.705839 4.934284 6.013985 16 H 4.870251 4.762436 2.443869 5.588975 5.929590 17 S 4.885977 5.550830 4.091538 4.879551 5.857929 18 O 4.661078 5.870795 4.822098 4.038354 5.574451 19 O 4.859580 5.116276 3.823388 5.302001 5.729352 11 12 13 14 15 11 C 0.000000 12 H 1.084550 0.000000 13 H 1.083261 1.811431 0.000000 14 C 2.885632 2.681822 3.951505 0.000000 15 H 2.694720 2.097932 3.719707 1.083734 0.000000 16 H 3.966905 3.713069 5.028403 1.082708 1.800986 17 S 3.115219 3.050645 3.810426 2.325673 2.545442 18 O 2.102262 2.159862 2.528826 2.870380 2.775385 19 O 4.155322 4.317231 4.809118 3.031852 3.624306 16 17 18 19 16 H 0.000000 17 S 2.796266 0.000000 18 O 3.705876 1.451848 0.000000 19 O 3.172211 1.425889 2.613076 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515760 -1.170613 -0.231228 2 6 0 1.428052 -1.401899 0.541298 3 6 0 0.489631 -0.335391 0.880718 4 6 0 0.762417 0.998435 0.352513 5 6 0 1.935379 1.173849 -0.498334 6 6 0 2.778396 0.149458 -0.766918 7 1 0 3.219981 -1.965708 -0.476673 8 1 0 1.215300 -2.393912 0.938633 9 1 0 2.109145 2.172063 -0.901178 10 1 0 3.661360 0.279852 -1.388784 11 6 0 -0.129808 2.021563 0.525169 12 1 0 -0.886887 2.041401 1.301497 13 1 0 -0.058876 2.949423 -0.029358 14 6 0 -0.678476 -0.621106 1.546019 15 1 0 -1.245253 0.128731 2.085453 16 1 0 -0.909892 -1.627690 1.870813 17 16 0 -2.065235 -0.279543 -0.289461 18 8 0 -1.766778 1.132308 -0.449030 19 8 0 -1.816874 -1.381964 -1.159026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575737 0.8108704 0.6889854 ********************************************************************** 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 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058260 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243053 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808387 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142078 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079198 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209111 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.857459 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838214 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856490 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846395 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101256 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848905 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852584 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529708 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826682 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826396 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808461 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645434 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 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621929 Mulliken charges: 1 1 C -0.058260 2 C -0.243053 3 C 0.191613 4 C -0.142078 5 C -0.079198 6 C -0.209111 7 H 0.142541 8 H 0.161786 9 H 0.143510 10 H 0.153605 11 C -0.101256 12 H 0.151095 13 H 0.147416 14 C -0.529708 15 H 0.173318 16 H 0.173604 17 S 1.191539 18 O -0.645434 19 O -0.621929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084281 2 C -0.081267 3 C 0.191613 4 C -0.142078 5 C 0.064312 6 C -0.055505 11 C 0.197256 14 C -0.182787 17 S 1.191539 18 O -0.645434 19 O -0.621929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4327 Y= 1.3993 Z= 2.4967 Tot= 2.8946 N-N= 3.410719411251D+02 E-N=-6.107237817967D+02 KE=-3.438876418701D+01 1\1\GINC-CX1-102-19-1\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\17-Nov-2017\0\ \# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine\\Title Card Required\\0,1\C,-1.2739444258,-0.8089473872,0.0133 454146\C,-0.2026208467,-1.090525577,-0.76535797\C,0.7625986369,-0.0605 711754,-1.1406240369\C,0.5352289627,1.2928713036,-0.6416238438\C,-0.62 20234814,1.5229930516,0.217655468\C,-1.4914841243,0.5306272902,0.52004 61499\H,-1.9982309469,-1.5768348909,0.2855679401\H,-0.0237048317,-2.09 75262092,-1.1410792013\H,-0.7617273688,2.535167565,0.5983052048\H,-2.3 628899158,0.7017636648,1.1483057817\C,1.4549610764,2.2847915725,-0.848 6329797\H,2.2031331217,2.2638446087,-1.6335200856\H,1.4177585774,3.227 2132619,-0.3157987287\C,1.9139443932,-0.3963775226,-1.8117200663\H,2.4 960783309,0.3233868955,-2.3752256099\H,2.1119391295,-1.416773504,-2.11 47816599\S,3.3315606094,-0.0526074608,-0.0003837987\O,3.0764923711,1.3 708342344,0.1285187809\O,3.0612269222,-1.1263026909,0.8980912406\\Vers ion=ES64L-G09RevD.01\State=1-A\HF=-0.0054083\RMSD=3.020e-09\RMSF=2.035 e-05\Dipole=-0.1655534,0.5318878,-0.9932912\PG=C01 [X(C8H8O2S1)]\\@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 13.1 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 14:08:23 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2739444258,-0.8089473872,0.0133454146 C,0,-0.2026208467,-1.090525577,-0.76535797 C,0,0.7625986369,-0.0605711754,-1.1406240369 C,0,0.5352289627,1.2928713036,-0.6416238438 C,0,-0.6220234814,1.5229930516,0.217655468 C,0,-1.4914841243,0.5306272902,0.5200461499 H,0,-1.9982309469,-1.5768348909,0.2855679401 H,0,-0.0237048317,-2.0975262092,-1.1410792013 H,0,-0.7617273688,2.535167565,0.5983052048 H,0,-2.3628899158,0.7017636648,1.1483057817 C,0,1.4549610764,2.2847915725,-0.8486329797 H,0,2.2031331217,2.2638446087,-1.6335200856 H,0,1.4177585774,3.2272132619,-0.3157987287 C,0,1.9139443932,-0.3963775226,-1.8117200663 H,0,2.4960783309,0.3233868955,-2.3752256099 H,0,2.1119391295,-1.416773504,-2.1147816599 S,0,3.3315606094,-0.0526074608,-0.0003837987 O,0,3.0764923711,1.3708342344,0.1285187809 O,0,3.0612269222,-1.1263026909,0.8980912406 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.1023 calculate D2E/DX2 analytically ! ! R16 R(12,18) 2.1599 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0827 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) 120.8154 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5215 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6623 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6001 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3604 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0395 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5728 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.4504 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 121.5851 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0813 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0286 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5065 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6816 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9649 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3505 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2217 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8905 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 123.9948 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 122.2163 calculate D2E/DX2 analytically ! ! A21 A(4,11,18) 97.641 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.3575 calculate D2E/DX2 analytically ! ! A23 A(13,11,18) 100.1418 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 122.7949 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 121.3436 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.4672 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 130.4674 calculate D2E/DX2 analytically ! ! A28 A(11,18,17) 121.3648 calculate D2E/DX2 analytically ! ! A29 A(12,18,17) 113.8269 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8491 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.2333 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.4646 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.453 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0908 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4845 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7889 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2136 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1759 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 173.105 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9031 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) -6.974 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1772 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.1025 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -171.6667 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) 1.2585 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) 160.339 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) 2.7121 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) -27.0203 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) 175.3528 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9668 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.6485 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9305 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) 5.6848 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) 21.5459 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) -166.4972 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) -59.3679 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,12) -165.6998 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) 6.2571 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 113.3864 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3447 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.0974 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.2975 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.2605 calculate D2E/DX2 analytically ! ! D35 D(4,11,18,17) 39.9927 calculate D2E/DX2 analytically ! ! D36 D(13,11,18,17) 164.7728 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,11) -102.1039 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,12) -134.3563 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273944 -0.808947 0.013345 2 6 0 -0.202621 -1.090526 -0.765358 3 6 0 0.762599 -0.060571 -1.140624 4 6 0 0.535229 1.292871 -0.641624 5 6 0 -0.622023 1.522993 0.217655 6 6 0 -1.491484 0.530627 0.520046 7 1 0 -1.998231 -1.576835 0.285568 8 1 0 -0.023705 -2.097526 -1.141079 9 1 0 -0.761727 2.535168 0.598305 10 1 0 -2.362890 0.701764 1.148306 11 6 0 1.454961 2.284792 -0.848633 12 1 0 2.203133 2.263845 -1.633520 13 1 0 1.417759 3.227213 -0.315799 14 6 0 1.913944 -0.396378 -1.811720 15 1 0 2.496078 0.323387 -2.375226 16 1 0 2.111939 -1.416774 -2.114782 17 16 0 3.331561 -0.052607 -0.000384 18 8 0 3.076492 1.370834 0.128519 19 8 0 3.061227 -1.126303 0.898091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457482 1.460575 0.000000 4 C 2.849515 2.498062 1.460310 0.000000 5 C 2.429957 2.823596 2.503952 1.459640 0.000000 6 C 1.448630 2.437533 2.861508 2.457246 1.353585 7 H 1.090113 2.136623 3.457638 3.938695 3.392270 8 H 2.134533 1.089600 2.183451 3.472270 3.913094 9 H 3.433315 3.913800 3.476392 2.182389 1.090371 10 H 2.180868 3.397230 3.948295 3.457217 2.138023 11 C 4.214398 3.761287 2.462793 1.368454 2.455845 12 H 4.923849 4.218194 2.778668 2.169920 3.457922 13 H 4.862530 4.633638 3.452405 2.150976 2.711024 14 C 3.696446 2.461009 1.374312 2.474579 3.772729 15 H 4.604403 3.445838 2.162549 2.791094 4.229024 16 H 4.045069 2.698994 2.146855 3.463868 4.642956 17 S 4.667217 3.762034 2.810654 3.168749 4.261559 18 O 4.867341 4.196414 3.002291 2.656542 3.702718 19 O 4.435899 3.663475 3.252051 3.821491 4.587820 6 7 8 9 10 6 C 0.000000 7 H 2.180176 0.000000 8 H 3.438154 2.491023 0.000000 9 H 2.134678 4.305265 5.003198 0.000000 10 H 1.087817 2.463596 4.306866 2.495514 0.000000 11 C 3.692142 5.303122 4.634295 2.658952 4.590177 12 H 4.614335 6.007094 4.921673 3.720895 5.570208 13 H 4.053875 5.925327 5.577791 2.462656 4.776484 14 C 4.230061 4.593170 2.664235 4.643425 5.315917 15 H 4.932160 5.557831 3.705839 4.934284 6.013985 16 H 4.870251 4.762436 2.443869 5.588975 5.929590 17 S 4.885977 5.550830 4.091538 4.879551 5.857929 18 O 4.661078 5.870795 4.822098 4.038354 5.574451 19 O 4.859580 5.116276 3.823388 5.302001 5.729352 11 12 13 14 15 11 C 0.000000 12 H 1.084550 0.000000 13 H 1.083261 1.811431 0.000000 14 C 2.885632 2.681822 3.951505 0.000000 15 H 2.694720 2.097932 3.719707 1.083734 0.000000 16 H 3.966905 3.713069 5.028403 1.082708 1.800986 17 S 3.115219 3.050645 3.810426 2.325673 2.545442 18 O 2.102262 2.159862 2.528826 2.870380 2.775385 19 O 4.155322 4.317231 4.809118 3.031852 3.624306 16 17 18 19 16 H 0.000000 17 S 2.796266 0.000000 18 O 3.705876 1.451848 0.000000 19 O 3.172211 1.425889 2.613076 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515760 -1.170613 -0.231228 2 6 0 1.428052 -1.401899 0.541298 3 6 0 0.489631 -0.335391 0.880718 4 6 0 0.762417 0.998435 0.352513 5 6 0 1.935379 1.173849 -0.498334 6 6 0 2.778396 0.149458 -0.766918 7 1 0 3.219981 -1.965708 -0.476673 8 1 0 1.215300 -2.393912 0.938633 9 1 0 2.109145 2.172063 -0.901178 10 1 0 3.661360 0.279852 -1.388784 11 6 0 -0.129808 2.021563 0.525169 12 1 0 -0.886887 2.041401 1.301497 13 1 0 -0.058876 2.949423 -0.029358 14 6 0 -0.678476 -0.621106 1.546019 15 1 0 -1.245253 0.128731 2.085453 16 1 0 -0.909892 -1.627690 1.870813 17 16 0 -2.065235 -0.279543 -0.289461 18 8 0 -1.766778 1.132308 -0.449030 19 8 0 -1.816874 -1.381964 -1.159026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575737 0.8108704 0.6889854 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 341.0719411251 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: "chk.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) = -0.540825510166E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-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=3.16D-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=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058260 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243053 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808387 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142078 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079198 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209111 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.857459 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838214 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856490 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846395 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101256 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848905 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852584 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529708 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826682 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826396 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808461 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645434 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 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621929 Mulliken charges: 1 1 C -0.058260 2 C -0.243053 3 C 0.191613 4 C -0.142078 5 C -0.079198 6 C -0.209111 7 H 0.142541 8 H 0.161786 9 H 0.143510 10 H 0.153605 11 C -0.101256 12 H 0.151095 13 H 0.147416 14 C -0.529708 15 H 0.173318 16 H 0.173604 17 S 1.191539 18 O -0.645434 19 O -0.621929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084281 2 C -0.081267 3 C 0.191613 4 C -0.142078 5 C 0.064312 6 C -0.055505 11 C 0.197256 14 C -0.182787 17 S 1.191539 18 O -0.645434 19 O -0.621929 APT charges: 1 1 C 0.092312 2 C -0.377367 3 C 0.421934 4 C -0.389661 5 C 0.002459 6 C -0.389024 7 H 0.172857 8 H 0.181022 9 H 0.161252 10 H 0.194639 11 C 0.035945 12 H 0.133583 13 H 0.187632 14 C -0.820333 15 H 0.186395 16 H 0.226144 17 S 1.084065 18 O -0.518934 19 O -0.584929 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265169 2 C -0.196345 3 C 0.421934 4 C -0.389661 5 C 0.163711 6 C -0.194385 11 C 0.357160 14 C -0.407794 17 S 1.084065 18 O -0.518934 19 O -0.584929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4327 Y= 1.3993 Z= 2.4967 Tot= 2.8946 N-N= 3.410719411251D+02 E-N=-6.107237817987D+02 KE=-3.438876418674D+01 Exact polarizability: 132.286 -0.506 127.144 -18.876 -2.741 60.007 Approx polarizability: 99.506 -5.257 124.265 -19.006 1.583 50.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -334.4333 -1.5874 -0.7125 -0.0878 0.1062 0.7709 Low frequencies --- 1.3051 63.4865 84.1821 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2381720 16.0673952 44.7095735 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -334.4333 63.4865 84.1821 Red. masses -- 7.0701 7.4445 5.2900 Frc consts -- 0.4659 0.0177 0.0221 IR Inten -- 32.7563 1.6146 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 8 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 9 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 10 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 13 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 14 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 15 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 16 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 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 -- 115.2430 176.8647 224.0809 Red. masses -- 6.5541 8.9202 4.8698 Frc consts -- 0.0513 0.1644 0.1441 IR Inten -- 2.6450 1.3542 19.2899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 8 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 9 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 10 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 13 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 14 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 15 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 16 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 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 -- 242.7557 295.1651 304.8296 Red. masses -- 3.9104 14.1809 9.0796 Frc consts -- 0.1358 0.7279 0.4971 IR Inten -- 0.1954 60.4372 70.7969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 2 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 3 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 4 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 5 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 6 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 7 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 8 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 9 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 10 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 11 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 12 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 13 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 14 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 15 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 16 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 0.02 0.27 0.36 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 -- 348.8172 420.3196 434.7604 Red. masses -- 2.7531 2.6377 2.5782 Frc consts -- 0.1974 0.2746 0.2871 IR Inten -- 15.3803 2.7192 9.3355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 -0.03 0.03 -0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 -0.06 0.01 0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 -0.05 0.01 0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 -0.05 -0.01 0.01 0.03 -0.01 -0.09 0.06 0.01 0.05 6 6 -0.02 0.02 0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 -0.02 0.02 0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 8 1 -0.03 0.01 -0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 9 1 -0.06 -0.01 -0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 10 1 -0.02 0.04 0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 11 6 0.10 0.17 -0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.04 0.44 -0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 13 1 0.29 0.05 -0.35 -0.32 0.10 0.21 -0.21 -0.04 -0.08 14 6 0.02 -0.24 0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 15 1 -0.12 -0.43 0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 16 1 0.17 -0.34 -0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 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 -- 448.0984 490.1407 558.0356 Red. masses -- 2.8212 4.8945 6.7865 Frc consts -- 0.3338 0.6928 1.2451 IR Inten -- 6.1199 0.6732 1.6906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 8 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 9 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 10 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 13 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 14 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 15 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 16 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 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 -- 703.0370 711.1438 747.8928 Red. masses -- 1.1951 2.2532 1.1282 Frc consts -- 0.3480 0.6714 0.3718 IR Inten -- 23.6538 0.2074 5.8745 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 3 6 0.02 0.01 0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 4 6 -0.04 -0.02 -0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 5 6 -0.01 0.00 0.01 0.02 0.01 0.03 0.01 0.01 0.01 6 6 -0.03 -0.01 -0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 7 1 0.10 0.04 0.13 -0.04 -0.02 -0.08 -0.06 -0.03 -0.09 8 1 0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 9 1 0.17 0.08 0.27 0.13 0.06 0.21 -0.06 -0.03 -0.11 10 1 0.05 0.04 0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 11 6 0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 0.46 0.23 0.45 -0.09 -0.11 -0.08 0.12 0.07 0.12 13 1 -0.36 -0.21 -0.41 0.18 0.17 0.29 -0.15 -0.09 -0.18 14 6 0.00 0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 15 1 0.03 -0.01 0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 16 1 -0.06 -0.02 -0.11 0.10 0.02 0.10 0.35 0.08 0.59 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 -- 812.6083 821.9355 853.9482 Red. masses -- 1.2639 5.8119 2.9221 Frc consts -- 0.4917 2.3134 1.2555 IR Inten -- 41.4462 3.1856 32.9375 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 8 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 9 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 10 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 0.16 0.05 0.15 -0.12 0.29 0.03 0.12 0.15 0.03 13 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.13 0.02 14 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 15 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 16 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 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 -- 894.0012 898.2249 948.7091 Red. masses -- 2.9209 1.9542 1.5132 Frc consts -- 1.3755 0.9289 0.8025 IR Inten -- 60.5167 42.6317 4.0259 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 8 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 9 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 0.16 0.09 0.12 10 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 11 6 -0.05 0.07 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 12 1 -0.01 0.10 0.04 0.10 0.00 0.10 -0.22 0.48 -0.12 13 1 0.08 0.16 0.16 0.01 0.13 0.15 0.32 -0.21 -0.22 14 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 15 1 0.20 0.02 0.25 -0.10 -0.07 0.03 -0.34 -0.27 0.13 16 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 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 -- 958.9943 962.0362 985.2736 Red. masses -- 1.5531 1.5213 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9206 2.9286 2.9973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 8 1 0.06 0.16 0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 9 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 10 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 13 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 14 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 15 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 16 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 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 -- 1037.4753 1054.8232 1106.1908 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.1719 6.1829 5.2048 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 -0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 0.01 0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 8 1 0.07 0.00 0.07 0.00 0.00 0.01 0.50 -0.15 -0.30 9 1 0.02 0.01 0.00 0.04 0.02 0.02 0.46 -0.25 -0.25 10 1 0.01 -0.01 0.01 0.01 -0.04 -0.01 -0.03 -0.32 0.11 11 6 0.00 0.02 0.00 -0.09 -0.03 -0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.03 0.50 0.29 0.47 -0.02 0.05 0.00 13 1 0.01 0.03 0.03 0.43 0.23 0.41 0.05 -0.02 -0.02 14 6 -0.09 -0.01 -0.08 0.01 -0.01 0.02 0.00 0.02 0.00 15 1 0.46 -0.05 0.56 -0.05 0.01 -0.08 -0.05 -0.03 0.00 16 1 0.39 0.06 0.52 -0.08 0.00 -0.05 0.05 -0.02 -0.04 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 -- 1167.2136 1185.6878 1194.5053 Red. masses -- 1.3589 13.4801 1.0618 Frc consts -- 1.0908 11.1657 0.8926 IR Inten -- 6.2775 185.4720 2.8505 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 8 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 9 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 10 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 13 1 0.16 -0.09 -0.07 0.17 0.01 0.11 0.03 -0.01 -0.01 14 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 15 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 16 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -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 -0.44 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7769 1307.3305 1322.7355 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4706 20.4147 25.6654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 -0.01 0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 0.03 -0.06 -0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 0.03 -0.01 -0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.05 0.02 7 1 0.05 0.04 -0.04 0.14 0.15 -0.13 0.05 0.10 -0.06 8 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 -0.08 0.06 0.04 9 1 -0.54 0.19 0.31 0.08 0.00 -0.05 -0.20 0.07 0.11 10 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 -0.07 0.20 -0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 0.02 -0.02 0.00 12 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 -0.12 0.58 -0.16 13 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 -0.47 0.22 0.32 14 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 15 1 0.09 0.11 -0.05 0.30 0.44 -0.26 -0.13 -0.20 0.10 16 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 -0.14 0.08 0.10 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 -- 1359.2719 1382.5658 1446.7159 Red. masses -- 1.8929 1.9373 6.5327 Frc consts -- 2.0606 2.1818 8.0558 IR Inten -- 5.7132 11.0108 22.7543 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 8 1 -0.20 0.04 0.12 -0.43 0.20 0.22 -0.05 -0.02 0.04 9 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 10 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 13 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 14 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 15 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 16 1 0.14 -0.11 -0.10 0.24 -0.15 -0.15 -0.23 0.12 0.10 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 -- 1575.0870 1650.0694 1661.7602 Red. masses -- 8.4103 9.6650 9.8380 Frc consts -- 12.2933 15.5045 16.0065 IR Inten -- 116.2633 76.2443 9.7924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.18 0.04 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 -0.08 -0.02 0.05 -0.01 0.11 -0.02 0.18 -0.03 -0.11 8 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 9 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 10 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 13 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 14 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 15 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 16 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 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 -- 1735.5301 2708.0554 2717.0615 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0520 4.7360 4.7624 IR Inten -- 37.2286 39.7683 50.7876 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 8 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 9 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 10 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 13 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 14 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 15 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 16 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 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 -- 2744.2759 2747.3635 2756.1484 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.7874 53.2720 80.7890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 8 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 9 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 10 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 13 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 15 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 16 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 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 -- 2761.8224 2765.5275 2775.8961 Red. masses -- 1.0582 1.0732 1.0533 Frc consts -- 4.7555 4.8362 4.7822 IR Inten -- 212.2113 203.0947 125.2133 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 8 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 9 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 10 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 12 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 13 1 0.04 0.61 -0.36 0.02 0.25 -0.15 -0.01 -0.15 0.09 14 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 15 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 16 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 1088.784902225.684022619.41883 X 0.99948 -0.01444 -0.02898 Y 0.01347 0.99935 -0.03329 Z 0.02944 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 0.03892 0.03307 Rotational constants (GHZ): 1.65757 0.81087 0.68899 1 imaginary frequencies ignored. Zero-point vibrational energy 346561.0 (Joules/Mol) 82.83007 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.12 165.81 254.47 322.40 (Kelvin) 349.27 424.68 438.58 501.87 604.75 625.52 644.71 705.20 802.89 1011.51 1023.18 1076.05 1169.16 1182.58 1228.64 1286.27 1292.34 1364.98 1379.78 1384.15 1417.59 1492.69 1517.65 1591.56 1679.36 1705.94 1718.62 1831.24 1880.95 1903.12 1955.69 1989.20 2081.50 2266.20 2374.08 2390.90 2497.04 3896.28 3909.24 3948.40 3952.84 3965.48 3973.64 3978.97 3993.89 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095971 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.772 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.718930D-44 -44.143313 -101.643735 Total V=0 0.372799D+17 16.571474 38.157229 Vib (Bot) 0.931152D-58 -58.030979 -133.621268 Vib (Bot) 1 0.325135D+01 0.512064 1.179070 Vib (Bot) 2 0.244478D+01 0.388240 0.893955 Vib (Bot) 3 0.177519D+01 0.249245 0.573909 Vib (Bot) 4 0.113684D+01 0.055698 0.128250 Vib (Bot) 5 0.881212D+00 -0.054920 -0.126457 Vib (Bot) 6 0.806710D+00 -0.093283 -0.214791 Vib (Bot) 7 0.646049D+00 -0.189735 -0.436880 Vib (Bot) 8 0.622173D+00 -0.206089 -0.474537 Vib (Bot) 9 0.529335D+00 -0.276270 -0.636134 Vib (Bot) 10 0.417650D+00 -0.379187 -0.873111 Vib (Bot) 11 0.399277D+00 -0.398726 -0.918100 Vib (Bot) 12 0.383290D+00 -0.416472 -0.958963 Vib (Bot) 13 0.338241D+00 -0.470774 -1.083997 Vib (Bot) 14 0.279050D+00 -0.554318 -1.276365 Vib (V=0) 0.482846D+03 2.683808 6.179697 Vib (V=0) 1 0.378957D+01 0.578590 1.332252 Vib (V=0) 2 0.299539D+01 0.476453 1.097073 Vib (V=0) 3 0.234426D+01 0.370006 0.851971 Vib (V=0) 4 0.174193D+01 0.241031 0.554995 Vib (V=0) 5 0.151318D+01 0.179891 0.414214 Vib (V=0) 6 0.144909D+01 0.161097 0.370939 Vib (V=0) 7 0.131693D+01 0.119564 0.275305 Vib (V=0) 8 0.129818D+01 0.113337 0.260967 Vib (V=0) 9 0.122815D+01 0.089250 0.205505 Vib (V=0) 10 0.115148D+01 0.061258 0.141052 Vib (V=0) 11 0.113986D+01 0.056852 0.130906 Vib (V=0) 12 0.113001D+01 0.053082 0.122226 Vib (V=0) 13 0.110366D+01 0.042836 0.098633 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901886D+06 5.955152 13.712243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005409 0.000009176 0.000009368 2 6 0.000011128 0.000002456 -0.000006169 3 6 -0.000026691 0.000008251 0.000033804 4 6 -0.000054079 -0.000044131 -0.000014255 5 6 0.000013932 0.000005205 -0.000013588 6 6 -0.000005047 -0.000014723 -0.000001311 7 1 -0.000000260 0.000000354 -0.000000435 8 1 -0.000002112 0.000001013 -0.000003837 9 1 -0.000000195 0.000000017 -0.000000791 10 1 0.000000738 -0.000000430 0.000000471 11 6 0.000077174 0.000017912 0.000017786 12 1 -0.000006240 0.000000073 -0.000010621 13 1 -0.000014553 0.000005859 0.000011324 14 6 0.000034148 0.000011638 0.000002936 15 1 -0.000006926 -0.000001647 -0.000004932 16 1 0.000000364 -0.000000291 0.000006793 17 16 0.000000928 -0.000056591 -0.000009523 18 8 -0.000016180 0.000056303 -0.000017045 19 8 -0.000000722 -0.000000446 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077174 RMS 0.000020351 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056801 RMS 0.000013262 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 --- -0.03930 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02890 0.03060 0.03300 Eigenvalues --- 0.03447 0.06442 0.07432 0.08136 0.08682 Eigenvalues --- 0.09755 0.10322 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13959 0.14789 0.14970 0.16477 Eigenvalues --- 0.19694 0.24030 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27281 0.27437 0.28033 0.28422 Eigenvalues --- 0.31178 0.40349 0.41844 0.44149 0.46899 Eigenvalues --- 0.49351 0.60800 0.64171 0.67701 0.70872 Eigenvalues --- 0.90001 Eigenvectors required to have negative eigenvalues: R15 D19 D25 D28 D17 1 -0.70875 -0.30529 0.29618 0.25694 -0.23905 R16 R19 A27 R7 D18 1 -0.17514 0.14872 -0.13244 0.12614 0.11691 Angle between quadratic step and forces= 91.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030958 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00001 -0.00001 2.55873 R2 2.73751 -0.00001 0.00000 0.00002 0.00002 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 -0.00003 0.00000 0.00005 0.00005 2.75963 R7 2.59707 0.00002 0.00000 -0.00006 -0.00006 2.59701 R8 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R9 2.58600 0.00005 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00001 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R14 2.04707 0.00001 0.00000 0.00003 0.00003 2.04710 R15 3.97270 -0.00002 0.00000 0.00143 0.00143 3.97413 R16 4.08155 -0.00001 0.00000 -0.00002 -0.00002 4.08153 R17 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R18 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 R19 2.74359 0.00006 0.00000 -0.00004 -0.00004 2.74355 R20 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 A1 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05203 0.00001 0.00000 0.00002 0.00002 2.05205 A8 2.10226 0.00002 0.00000 -0.00001 -0.00001 2.10224 A9 2.12206 -0.00003 0.00000 0.00002 0.00002 2.12208 A10 2.06091 0.00000 0.00000 -0.00004 -0.00004 2.06087 A11 2.11235 -0.00002 0.00000 0.00009 0.00009 2.11244 A12 2.10324 0.00002 0.00000 -0.00006 -0.00006 2.10318 A13 2.12374 0.00000 0.00000 0.00002 0.00002 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.16412 0.00000 0.00000 0.00004 0.00004 2.16416 A20 2.13308 -0.00001 0.00000 -0.00015 -0.00015 2.13293 A21 1.70416 -0.00003 0.00000 0.00012 0.00012 1.70428 A22 1.97846 0.00001 0.00000 0.00013 0.00013 1.97860 A23 1.74780 0.00003 0.00000 0.00038 0.00038 1.74819 A24 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A25 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A26 1.96292 0.00000 0.00000 0.00008 0.00008 1.96300 A27 2.27709 0.00000 0.00000 0.00006 0.00006 2.27715 A28 2.11822 -0.00002 0.00000 -0.00005 -0.00005 2.11817 A29 1.98666 -0.00001 0.00000 0.00032 0.00032 1.98698 D1 -0.01482 0.00000 0.00000 0.00010 0.00010 -0.01472 D2 3.12821 0.00000 0.00000 0.00019 0.00019 3.12840 D3 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D4 -0.00791 0.00000 0.00000 0.00011 0.00011 -0.00780 D5 0.00159 0.00000 0.00000 -0.00004 -0.00004 0.00155 D6 -3.13260 0.00000 0.00000 -0.00007 -0.00007 -3.13267 D7 3.13791 0.00000 0.00000 0.00004 0.00004 3.13795 D8 0.00373 0.00000 0.00000 0.00001 0.00001 0.00373 D9 0.00307 0.00000 0.00000 -0.00001 -0.00001 0.00306 D10 3.02125 -0.00001 0.00000 0.00020 0.00020 3.02145 D11 -3.13990 0.00000 0.00000 -0.00010 -0.00010 -3.14000 D12 -0.12172 -0.00001 0.00000 0.00011 0.00011 -0.12161 D13 0.02055 0.00000 0.00000 -0.00013 -0.00013 0.02041 D14 3.03866 0.00000 0.00000 -0.00022 -0.00022 3.03844 D15 -2.99615 0.00001 0.00000 -0.00034 -0.00034 -2.99649 D16 0.02197 0.00000 0.00000 -0.00043 -0.00043 0.02154 D17 2.79844 -0.00001 0.00000 0.00018 0.00018 2.79862 D18 0.04734 0.00000 0.00000 -0.00018 -0.00018 0.04716 D19 -0.47159 -0.00001 0.00000 0.00040 0.00040 -0.47120 D20 3.06048 -0.00001 0.00000 0.00004 0.00004 3.06052 D21 -0.03433 0.00000 0.00000 0.00020 0.00020 -0.03413 D22 3.11800 0.00000 0.00000 0.00017 0.00017 3.11818 D23 -3.05311 0.00001 0.00000 0.00027 0.00027 -3.05284 D24 0.09922 0.00001 0.00000 0.00024 0.00024 0.09946 D25 0.37605 0.00002 0.00000 -0.00014 -0.00014 0.37590 D26 -2.90592 0.00001 0.00000 0.00004 0.00004 -2.90588 D27 -1.03617 0.00003 0.00000 0.00055 0.00055 -1.03562 D28 -2.89201 0.00001 0.00000 -0.00023 -0.00023 -2.89224 D29 0.10921 0.00001 0.00000 -0.00004 -0.00004 0.10917 D30 1.97897 0.00002 0.00000 0.00046 0.00046 1.97943 D31 0.02347 0.00000 0.00000 -0.00011 -0.00011 0.02336 D32 -3.12584 0.00000 0.00000 -0.00008 -0.00008 -3.12592 D33 -3.12933 0.00000 0.00000 -0.00009 -0.00009 -3.12942 D34 0.00455 0.00000 0.00000 -0.00005 -0.00005 0.00449 D35 0.69800 0.00000 0.00000 -0.00072 -0.00072 0.69728 D36 2.87583 -0.00001 0.00000 -0.00073 -0.00073 2.87509 D37 -1.78205 0.00000 0.00000 0.00050 0.00050 -1.78155 D38 -2.34496 0.00000 0.00000 0.00044 0.00044 -2.34452 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001489 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy= 3.618530D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0845 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,18) 2.1023 -DE/DX = 0.0 ! ! R16 R(12,18) 2.1599 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0837 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0827 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0001 ! ! R20 R(17,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8154 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5215 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5728 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.4504 -DE/DX = 0.0 ! ! A9 A(4,3,14) 121.5851 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0813 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0286 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5065 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6816 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9649 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3505 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2217 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8905 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8864 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.9948 -DE/DX = 0.0 ! ! A20 A(4,11,13) 122.2163 -DE/DX = 0.0 ! ! A21 A(4,11,18) 97.641 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.3575 -DE/DX = 0.0 ! ! A23 A(13,11,18) 100.1418 -DE/DX = 0.0 ! ! A24 A(3,14,15) 122.7949 -DE/DX = 0.0 ! ! A25 A(3,14,16) 121.3436 -DE/DX = 0.0 ! ! A26 A(15,14,16) 112.4672 -DE/DX = 0.0 ! ! A27 A(18,17,19) 130.4674 -DE/DX = 0.0 ! ! A28 A(11,18,17) 121.3648 -DE/DX = 0.0 ! ! A29 A(12,18,17) 113.8269 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8491 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2333 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4646 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.453 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0908 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4845 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7889 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2136 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1759 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 173.105 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9031 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -6.974 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1772 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.1025 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -171.6667 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 1.2585 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) 160.339 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 2.7121 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) -27.0203 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 175.3528 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9668 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.6485 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9305 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 5.6848 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 21.5459 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) -166.4972 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) -59.3679 -DE/DX = 0.0 ! ! D28 D(5,4,11,12) -165.6998 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) 6.2571 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 113.3864 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3447 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.0974 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.2975 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.2605 -DE/DX = 0.0 ! ! D35 D(4,11,18,17) 39.9927 -DE/DX = 0.0 ! ! D36 D(13,11,18,17) 164.7728 -DE/DX = 0.0 ! ! D37 D(19,17,18,11) -102.1039 -DE/DX = 0.0 ! ! 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I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 5.6 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 14:08:26 2017.