Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5092. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Nov-2017 ****************************************** %chk=H:\Transition State\Opt to TS EXO PM6 Xyl 1-1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.72354 -1.12513 -0.46706 C 1.58271 -1.55418 0.12135 C 0.59485 -0.61664 0.65484 C 0.87994 0.81053 0.5214 C 2.11377 1.20571 -0.15022 C 2.99791 0.29027 -0.61126 H 3.4668 -1.82509 -0.84895 H 1.36731 -2.61574 0.23565 H 2.29848 2.27539 -0.25548 H 3.92615 0.58165 -1.09738 O -1.46802 1.19526 -0.52264 S -1.9875 -0.15613 -0.6118 O -3.25012 -0.6719 -0.19715 C -0.05224 1.75019 0.87218 H 0.04755 2.79308 0.59438 H -0.8681 1.56638 1.56178 C -0.60627 -1.06908 1.1286 H -1.23975 -0.49374 1.7936 H -0.85855 -2.12088 1.14452 Add virtual bond connecting atoms C14 and O11 Dist= 3.90D+00. Add virtual bond connecting atoms H16 and O11 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3534 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4489 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4627 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4615 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3682 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4593 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3693 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0876 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4505 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0635 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.2006 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4255 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.084 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0838 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8336 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5669 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.5995 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6451 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.418 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9274 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4438 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4812 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.7222 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1248 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.9268 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.508 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.726 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9505 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3203 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2027 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8922 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.9051 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 122.5353 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 108.2387 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 129.524 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 96.2794 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 122.138 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 123.9872 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 98.5507 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.2981 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.3724 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 122.0984 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.7667 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.0909 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9345 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.939 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0953 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.3298 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.6032 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.6989 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.3681 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.4148 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 173.7119 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.308 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -7.3949 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9527 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 173.3741 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -172.2559 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 0.1656 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) 160.8363 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) 1.2269 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) -26.1584 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) 174.2322 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.7329 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.9069 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) -174.1874 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) 6.4524 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) -62.7099 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) -166.9377 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) 22.3592 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) 109.5313 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) 5.3035 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) -165.3996 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.11 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.9597 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.5576 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.3727 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 104.8002 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) 76.4038 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) 55.8774 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 179.7765 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723543 -1.125127 -0.467061 2 6 0 1.582713 -1.554177 0.121346 3 6 0 0.594853 -0.616638 0.654844 4 6 0 0.879937 0.810534 0.521398 5 6 0 2.113769 1.205712 -0.150218 6 6 0 2.997910 0.290265 -0.611255 7 1 0 3.466801 -1.825086 -0.848953 8 1 0 1.367310 -2.615737 0.235645 9 1 0 2.298478 2.275394 -0.255484 10 1 0 3.926145 0.581645 -1.097381 11 8 0 -1.468016 1.195260 -0.522638 12 16 0 -1.987504 -0.156127 -0.611799 13 8 0 -3.250124 -0.671898 -0.197151 14 6 0 -0.052240 1.750187 0.872177 15 1 0 0.047548 2.793078 0.594381 16 1 0 -0.868104 1.566377 1.561780 17 6 0 -0.606269 -1.069075 1.128600 18 1 0 -1.239746 -0.493736 1.793600 19 1 0 -0.858548 -2.120877 1.144521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353440 0.000000 3 C 2.459381 1.462692 0.000000 4 C 2.850038 2.499159 1.461472 0.000000 5 C 2.430026 2.823607 2.505233 1.459306 0.000000 6 C 1.448932 2.437510 2.863593 2.457518 1.353626 7 H 1.090053 2.136506 3.459745 3.939063 3.391852 8 H 2.134264 1.089207 2.183762 3.472538 3.912744 9 H 3.433510 3.914069 3.477770 2.182113 1.090604 10 H 2.180969 3.396867 3.950149 3.457198 2.138056 11 O 4.791289 4.157050 2.987452 2.598251 3.601110 12 S 4.811847 3.903651 2.912906 3.231221 4.346044 13 O 5.996913 4.923024 3.938629 4.446495 5.683218 14 C 4.214969 3.762398 2.463295 1.369287 2.456286 15 H 4.862092 4.634557 3.453891 2.151436 2.709876 16 H 4.925476 4.221281 2.779988 2.170102 3.457251 17 C 3.692821 2.457952 1.368151 2.471929 3.769435 18 H 4.606181 3.447788 2.162781 2.795116 4.232330 19 H 4.052171 2.706989 2.148230 3.464648 4.645128 6 7 8 9 10 6 C 0.000000 7 H 2.179695 0.000000 8 H 3.438160 2.491856 0.000000 9 H 2.134600 4.304779 5.003143 0.000000 10 H 1.087585 2.462736 4.306721 2.495371 0.000000 11 O 4.557561 5.794945 4.810173 3.927409 5.459288 12 S 5.005359 5.708862 4.245306 4.940536 5.979243 13 O 6.335232 6.846296 5.028570 6.283066 7.340342 14 C 3.692609 5.303632 4.634823 2.659575 4.590446 15 H 4.052440 5.924689 5.579045 2.461088 4.774517 16 H 4.614825 6.008748 4.924001 3.719193 5.570068 17 C 4.226702 4.590443 2.661681 4.640982 5.312499 18 H 4.935151 5.559421 3.704977 4.938204 6.016697 19 H 4.875308 4.771800 2.454666 5.590530 5.934900 11 12 13 14 15 11 O 0.000000 12 S 1.450539 0.000000 13 O 2.601563 1.425539 0.000000 14 C 2.063462 3.095394 4.151677 0.000000 15 H 2.469350 3.780756 4.848425 1.083859 0.000000 16 H 2.200550 2.990739 3.711837 1.083961 1.810822 17 C 2.931963 2.402139 2.984181 2.884604 3.953365 18 H 2.875721 2.541469 2.834863 2.700811 3.728056 19 H 3.761334 2.866957 3.101493 3.963514 5.026989 16 17 18 19 16 H 0.000000 17 C 2.683619 0.000000 18 H 2.106163 1.083759 0.000000 19 H 3.710800 1.081751 1.792820 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 2.723543 -1.125127 -0.467061 2 6 0 1.582713 -1.554177 0.121346 3 6 0 0.594853 -0.616638 0.654844 4 6 0 0.879937 0.810534 0.521398 5 6 0 2.113769 1.205712 -0.150218 6 6 0 2.997910 0.290265 -0.611255 7 1 0 3.466801 -1.825086 -0.848953 8 1 0 1.367310 -2.615737 0.235645 9 1 0 2.298478 2.275394 -0.255484 10 1 0 3.926145 0.581645 -1.097381 11 8 0 -1.468016 1.195260 -0.522638 12 16 0 -1.987504 -0.156127 -0.611799 13 8 0 -3.250124 -0.671898 -0.197151 14 6 0 -0.052240 1.750187 0.872177 15 1 0 0.047548 2.793078 0.594381 16 1 0 -0.868104 1.566377 1.561780 17 6 0 -0.606269 -1.069075 1.128600 18 1 0 -1.239746 -0.493736 1.793600 19 1 0 -0.858548 -2.120877 1.144521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9912137 0.6899530 0.5922398 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 337.1019658757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.366031498589E-02 A.U. after 22 cycles NFock= 21 Conv=0.73D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.74D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=9.01D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.07D-04 Max=5.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.35D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.74D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.41D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.22D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.23D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.38D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.07D-09 Max=4.26D-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 -- -1.17146 -1.10101 -1.08433 -1.01747 -0.99132 Alpha occ. eigenvalues -- -0.90474 -0.84719 -0.77442 -0.74781 -0.71694 Alpha occ. eigenvalues -- -0.63579 -0.61259 -0.59294 -0.56209 -0.54553 Alpha occ. eigenvalues -- -0.54125 -0.53030 -0.51933 -0.51195 -0.49633 Alpha occ. eigenvalues -- -0.48171 -0.45659 -0.44524 -0.43486 -0.42934 Alpha occ. eigenvalues -- -0.40059 -0.38000 -0.34458 -0.31261 Alpha virt. eigenvalues -- -0.03629 -0.01500 0.02160 0.03156 0.04084 Alpha virt. eigenvalues -- 0.08963 0.10121 0.13973 0.14134 0.15708 Alpha virt. eigenvalues -- 0.16667 0.18142 0.18746 0.19138 0.20477 Alpha virt. eigenvalues -- 0.20701 0.21114 0.21236 0.21373 0.22111 Alpha virt. eigenvalues -- 0.22237 0.22386 0.23561 0.27970 0.28914 Alpha virt. eigenvalues -- 0.29462 0.30062 0.33147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058919 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256259 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801643 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140066 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.071906 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.219919 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858921 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840165 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856952 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846138 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.630145 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.809449 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.624032 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.096310 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852236 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852860 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.535504 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823913 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824663 Mulliken charges: 1 1 C -0.058919 2 C -0.256259 3 C 0.198357 4 C -0.140066 5 C -0.071906 6 C -0.219919 7 H 0.141079 8 H 0.159835 9 H 0.143048 10 H 0.153862 11 O -0.630145 12 S 1.190551 13 O -0.624032 14 C -0.096310 15 H 0.147764 16 H 0.147140 17 C -0.535504 18 H 0.176087 19 H 0.175337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082160 2 C -0.096424 3 C 0.198357 4 C -0.140066 5 C 0.071142 6 C -0.066057 11 O -0.630145 12 S 1.190551 13 O -0.624032 14 C 0.198594 17 C -0.184080 APT charges: 1 1 C -0.058919 2 C -0.256259 3 C 0.198357 4 C -0.140066 5 C -0.071906 6 C -0.219919 7 H 0.141079 8 H 0.159835 9 H 0.143048 10 H 0.153862 11 O -0.630145 12 S 1.190551 13 O -0.624032 14 C -0.096310 15 H 0.147764 16 H 0.147140 17 C -0.535504 18 H 0.176087 19 H 0.175337 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.082160 2 C -0.096424 3 C 0.198357 4 C -0.140066 5 C 0.071142 6 C -0.066057 11 O -0.630145 12 S 1.190551 13 O -0.624032 14 C 0.198594 17 C -0.184080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5539 Y= 0.6233 Z= -0.4950 Tot= 2.6751 N-N= 3.371019658757D+02 E-N=-6.027213026080D+02 KE=-3.430928858708D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.893 15.358 106.518 -19.911 -1.637 37.874 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 0.000008239 0.000003985 -0.000007646 2 6 -0.000013240 -0.000004745 -0.000001492 3 6 -0.000018383 0.000001126 0.000013754 4 6 0.000011625 -0.000004992 -0.000011842 5 6 -0.000009080 -0.000001333 0.000011572 6 6 0.000009492 -0.000008574 0.000000281 7 1 -0.000001014 -0.000004409 -0.000000343 8 1 0.000005735 -0.000001843 -0.000003434 9 1 0.000003236 0.000002375 -0.000001902 10 1 0.000002155 0.000004619 -0.000001112 11 8 -0.001642403 -0.000626069 -0.001655581 12 16 0.000310701 -0.000301484 0.000505108 13 8 0.000047389 0.000008158 -0.000013994 14 6 0.001660574 0.000725544 0.001629618 15 1 0.000010743 -0.000022610 0.000009094 16 1 -0.000010802 -0.000018146 0.000014340 17 6 -0.000386982 0.000248331 -0.000474949 18 1 0.000006603 0.000001441 -0.000008701 19 1 0.000005413 -0.000001373 -0.000002771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660574 RMS 0.000471192 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 0.001658593 RMS 0.000387995 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 --- -0.04298 0.00549 0.00690 0.00859 0.01082 Eigenvalues --- 0.01516 0.01722 0.01927 0.02260 0.02284 Eigenvalues --- 0.02389 0.02624 0.02811 0.03045 0.03261 Eigenvalues --- 0.03457 0.05988 0.07382 0.07937 0.08809 Eigenvalues --- 0.09453 0.10341 0.10710 0.10943 0.11153 Eigenvalues --- 0.11201 0.13483 0.14787 0.14944 0.16347 Eigenvalues --- 0.18372 0.21397 0.25190 0.26239 0.26415 Eigenvalues --- 0.26608 0.27213 0.27450 0.27681 0.28044 Eigenvalues --- 0.30332 0.40063 0.40745 0.43134 0.44832 Eigenvalues --- 0.49090 0.60182 0.64265 0.67951 0.70923 Eigenvalues --- 0.84114 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.68723 -0.32104 0.29124 -0.25864 0.24079 R15 R13 A21 R7 R9 1 -0.16467 0.15617 -0.14803 0.11566 0.10813 RFO step: Lambda0=1.361017115D-05 Lambda=-1.53342253D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01833818 RMS(Int)= 0.00019519 Iteration 2 RMS(Cart)= 0.00025699 RMS(Int)= 0.00005627 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55763 0.00006 0.00000 0.00148 0.00148 2.55912 R2 2.73808 0.00008 0.00000 -0.00169 -0.00169 2.73639 R3 2.05990 0.00000 0.00000 0.00021 0.00021 2.06011 R4 2.76409 -0.00002 0.00000 -0.00290 -0.00290 2.76118 R5 2.05830 0.00000 0.00000 0.00009 0.00009 2.05839 R6 2.76178 -0.00028 0.00000 -0.00385 -0.00384 2.75794 R7 2.58543 0.00008 0.00000 0.00675 0.00675 2.59218 R8 2.75769 -0.00005 0.00000 -0.00105 -0.00105 2.75664 R9 2.58758 -0.00029 0.00000 0.00221 0.00221 2.58978 R10 2.55798 0.00004 0.00000 0.00098 0.00098 2.55897 R11 2.06094 0.00000 0.00000 0.00007 0.00007 2.06101 R12 2.05524 0.00000 0.00000 0.00016 0.00016 2.05540 R13 2.74112 0.00011 0.00000 0.00632 0.00632 2.74744 R14 3.89938 0.00166 0.00000 0.02800 0.02801 3.92738 R15 4.15844 0.00034 0.00000 0.01206 0.01206 4.17049 R16 2.69388 -0.00005 0.00000 0.00436 0.00436 2.69824 R17 2.04820 -0.00002 0.00000 -0.00018 -0.00018 2.04802 R18 2.04839 -0.00019 0.00000 -0.00009 -0.00010 2.04829 R19 2.04801 -0.00001 0.00000 0.00244 0.00244 2.05045 R20 2.04421 0.00000 0.00000 0.00149 0.00149 2.04571 A1 2.10894 0.00001 0.00000 -0.00014 -0.00014 2.10880 A2 2.12174 -0.00001 0.00000 -0.00064 -0.00064 2.12111 A3 2.05250 0.00000 0.00000 0.00078 0.00078 2.05328 A4 2.12311 -0.00009 0.00000 -0.00062 -0.00062 2.12249 A5 2.11914 0.00004 0.00000 -0.00065 -0.00065 2.11849 A6 2.04077 0.00005 0.00000 0.00126 0.00126 2.04203 A7 2.04978 0.00004 0.00000 0.00118 0.00118 2.05096 A8 2.10279 0.00031 0.00000 0.00027 0.00026 2.10306 A9 2.12445 -0.00038 0.00000 -0.00200 -0.00200 2.12245 A10 2.06167 0.00015 0.00000 0.00056 0.00056 2.06223 A11 2.11057 -0.00084 0.00000 -0.00049 -0.00049 2.11008 A12 2.10326 0.00067 0.00000 -0.00021 -0.00021 2.10305 A13 2.12452 -0.00012 0.00000 -0.00064 -0.00064 2.12388 A14 2.04117 0.00006 0.00000 0.00081 0.00081 2.04198 A15 2.11744 0.00006 0.00000 -0.00017 -0.00017 2.11727 A16 2.09793 0.00000 0.00000 -0.00033 -0.00033 2.09760 A17 2.05761 0.00000 0.00000 0.00079 0.00079 2.05840 A18 2.12765 0.00000 0.00000 -0.00046 -0.00046 2.12718 A19 2.13864 -0.00116 0.00000 -0.01072 -0.01074 2.12791 A20 1.88912 -0.00075 0.00000 -0.01270 -0.01269 1.87643 A21 2.26062 0.00003 0.00000 -0.01358 -0.01358 2.24704 A22 1.68039 -0.00114 0.00000 -0.00765 -0.00765 1.67275 A23 2.13171 0.00016 0.00000 -0.00045 -0.00045 2.13126 A24 2.16399 0.00013 0.00000 0.00048 0.00046 2.16445 A25 1.72003 0.00116 0.00000 0.00972 0.00972 1.72975 A26 1.97743 -0.00020 0.00000 0.00077 0.00076 1.97819 A27 2.15325 0.00000 0.00000 -0.00624 -0.00653 2.14673 A28 2.13102 0.00000 0.00000 -0.00426 -0.00455 2.12647 A29 1.95070 0.00001 0.00000 -0.00238 -0.00269 1.94800 D1 -0.01904 -0.00007 0.00000 -0.00116 -0.00116 -0.02020 D2 -3.14045 -0.00014 0.00000 -0.00084 -0.00084 -3.14129 D3 3.12307 0.00001 0.00000 -0.00082 -0.00082 3.12225 D4 0.00166 -0.00005 0.00000 -0.00050 -0.00050 0.00116 D5 0.00576 0.00005 0.00000 -0.00101 -0.00101 0.00475 D6 -3.13467 0.00007 0.00000 -0.00023 -0.00023 -3.13490 D7 -3.13634 -0.00003 0.00000 -0.00134 -0.00134 -3.13767 D8 0.00642 -0.00001 0.00000 -0.00056 -0.00056 0.00587 D9 0.00724 -0.00004 0.00000 0.00314 0.00314 0.01038 D10 3.03184 -0.00028 0.00000 -0.00220 -0.00220 3.02964 D11 3.12951 0.00002 0.00000 0.00281 0.00281 3.13233 D12 -0.12907 -0.00022 0.00000 -0.00253 -0.00253 -0.13159 D13 0.01663 0.00016 0.00000 -0.00298 -0.00298 0.01364 D14 3.02595 0.00003 0.00000 -0.00424 -0.00424 3.02171 D15 -3.00643 0.00036 0.00000 0.00226 0.00226 -3.00417 D16 0.00289 0.00023 0.00000 0.00100 0.00100 0.00389 D17 2.80712 0.00011 0.00000 -0.03491 -0.03486 2.77226 D18 0.02141 0.00011 0.00000 0.01160 0.01155 0.03296 D19 -0.45655 -0.00011 0.00000 -0.04025 -0.04020 -0.49676 D20 3.04093 -0.00011 0.00000 0.00625 0.00621 3.04713 D21 -0.03024 -0.00019 0.00000 0.00099 0.00099 -0.02925 D22 3.12251 -0.00012 0.00000 0.00097 0.00097 3.12349 D23 -3.04014 0.00006 0.00000 0.00227 0.00227 -3.03788 D24 0.11262 0.00013 0.00000 0.00225 0.00225 0.11487 D25 -1.09449 0.00125 0.00000 0.01690 0.01690 -1.07759 D26 -2.91361 0.00056 0.00000 0.01042 0.01042 -2.90320 D27 0.39024 -0.00016 0.00000 0.00399 0.00399 0.39423 D28 1.91168 0.00107 0.00000 0.01567 0.01567 1.92735 D29 0.09256 0.00038 0.00000 0.00918 0.00918 0.10175 D30 -2.88677 -0.00034 0.00000 0.00276 0.00276 -2.88401 D31 0.01937 0.00008 0.00000 0.00104 0.00104 0.02042 D32 -3.12344 0.00006 0.00000 0.00023 0.00023 -3.12320 D33 -3.13387 0.00001 0.00000 0.00107 0.00107 -3.13280 D34 0.00650 -0.00001 0.00000 0.00026 0.00026 0.00676 D35 1.82911 -0.00009 0.00000 -0.00643 -0.00640 1.82271 D36 1.33350 0.00008 0.00000 0.00037 0.00034 1.33383 D37 0.97525 -0.00027 0.00000 0.01204 0.01207 0.98731 D38 3.13769 -0.00012 0.00000 0.01189 0.01188 -3.13361 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.088963 0.001800 NO RMS Displacement 0.018302 0.001200 NO Predicted change in Energy=-7.029721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723435 -1.123142 -0.467247 2 6 0 1.576127 -1.549897 0.111969 3 6 0 0.591737 -0.610646 0.644659 4 6 0 0.882347 0.814021 0.518852 5 6 0 2.121493 1.208032 -0.142374 6 6 0 3.005309 0.290789 -0.601993 7 1 0 3.465191 -1.825340 -0.848267 8 1 0 1.355040 -2.611171 0.218245 9 1 0 2.311371 2.277429 -0.241535 10 1 0 3.937972 0.581145 -1.080386 11 8 0 -1.471039 1.172805 -0.534712 12 16 0 -1.984621 -0.186274 -0.588721 13 8 0 -3.249950 -0.681530 -0.150074 14 6 0 -0.050668 1.755919 0.865924 15 1 0 0.050112 2.797662 0.584563 16 1 0 -0.870687 1.573452 1.550858 17 6 0 -0.619135 -1.059241 1.107446 18 1 0 -1.234964 -0.491966 1.797585 19 1 0 -0.870613 -2.112074 1.121559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354226 0.000000 3 C 2.458276 1.461155 0.000000 4 C 2.848613 2.496997 1.459437 0.000000 5 C 2.429454 2.822815 2.503430 1.458749 0.000000 6 C 1.448036 2.437299 2.862176 2.457038 1.354147 7 H 1.090166 2.136933 3.458474 3.937808 3.391925 8 H 2.134628 1.089255 2.183245 3.470698 3.912008 9 H 3.432874 3.913307 3.476126 2.182169 1.090640 10 H 2.180742 3.397258 3.948852 3.456681 2.138329 11 O 4.782210 4.137212 2.970969 2.603296 3.614064 12 S 4.801902 3.876772 2.887722 3.232153 4.359299 13 O 5.998078 4.910574 3.923670 4.445223 5.694111 14 C 4.214497 3.760762 2.462168 1.370455 2.456650 15 H 4.860624 4.631775 3.451598 2.152153 2.710347 16 H 4.925655 4.220499 2.780318 2.171382 3.457414 17 C 3.695472 2.459856 1.371722 2.471842 3.770095 18 H 4.603994 3.444234 2.163368 2.797099 4.233112 19 H 4.052094 2.705891 2.149462 3.463835 4.644709 6 7 8 9 10 6 C 0.000000 7 H 2.179483 0.000000 8 H 3.437666 2.491529 0.000000 9 H 2.134998 4.304897 5.002437 0.000000 10 H 1.087671 2.463447 4.306839 2.495372 0.000000 11 O 4.562912 5.783905 4.782483 3.951300 5.468567 12 S 5.012700 5.696872 4.205312 4.964466 5.992310 13 O 6.346487 6.847546 5.006506 6.300166 7.357041 14 C 3.693288 5.303313 4.633247 2.660388 4.591020 15 H 4.052841 5.923505 5.576065 2.463001 4.774983 16 H 4.615554 6.008946 4.923494 3.719375 5.570577 17 C 4.228635 4.592759 2.663931 4.641226 5.314574 18 H 4.934631 5.556066 3.700468 4.940045 6.016107 19 H 4.875156 4.770914 2.453284 5.590240 5.935021 11 12 13 14 15 11 O 0.000000 12 S 1.453885 0.000000 13 O 2.598274 1.427847 0.000000 14 C 2.078282 3.102947 4.148350 0.000000 15 H 2.491352 3.797448 4.851275 1.083766 0.000000 16 H 2.206930 2.985847 3.693102 1.083910 1.811156 17 C 2.899044 2.345976 2.940274 2.882120 3.949304 18 H 2.875205 2.519898 2.808821 2.706203 3.734232 19 H 3.727489 2.806203 3.053646 3.962200 5.024102 16 17 18 19 16 H 0.000000 17 C 2.681598 0.000000 18 H 2.111758 1.085052 0.000000 19 H 3.710445 1.082542 1.792906 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 2.717085 -1.141485 -0.450193 2 6 0 1.563458 -1.555519 0.125696 3 6 0 0.583579 -0.605182 0.646918 4 6 0 0.885885 0.816333 0.513266 5 6 0 2.131526 1.196370 -0.143924 6 6 0 3.010620 0.269302 -0.592759 7 1 0 3.455378 -1.851902 -0.822609 8 1 0 1.333592 -2.614326 0.237792 9 1 0 2.330210 2.263587 -0.249125 10 1 0 3.948022 0.549269 -1.068075 11 8 0 -1.459048 1.186265 -0.555184 12 16 0 -1.982858 -0.169139 -0.602964 13 8 0 -3.254289 -0.651691 -0.167816 14 6 0 -0.041620 1.767687 0.849132 15 1 0 0.068718 2.806730 0.561446 16 1 0 -0.866637 1.596105 1.530871 17 6 0 -0.633163 -1.041337 1.106187 18 1 0 -1.248214 -0.464757 1.789273 19 1 0 -0.892867 -2.092081 1.125905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114824 0.6912145 0.5921498 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 337.3408289368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State\Opt to TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005486 0.000916 0.002501 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372697676687E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9999 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 0.000041892 0.000045893 -0.000021197 2 6 -0.000061318 0.000023954 0.000062802 3 6 0.000317311 0.000107416 -0.000098463 4 6 0.000077176 -0.000115187 -0.000032880 5 6 -0.000039413 0.000011761 0.000028626 6 6 0.000010737 -0.000051517 -0.000003624 7 1 -0.000000512 -0.000000735 -0.000002365 8 1 0.000000702 -0.000001596 -0.000001961 9 1 0.000000248 0.000000726 -0.000000686 10 1 0.000000799 0.000000560 -0.000001233 11 8 0.000083660 0.000129394 0.000029295 12 16 -0.000075390 -0.000008075 -0.000176119 13 8 -0.000077556 -0.000025514 0.000039709 14 6 -0.000109193 0.000036875 -0.000015280 15 1 0.000001909 0.000007582 -0.000000056 16 1 0.000003392 0.000007331 0.000018892 17 6 -0.000226496 -0.000097972 -0.000007287 18 1 0.000015696 0.000013822 0.000099373 19 1 0.000036355 -0.000084720 0.000082453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317311 RMS 0.000076122 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 0.000456593 RMS 0.000108978 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 --- -0.04264 0.00531 0.00682 0.00857 0.01080 Eigenvalues --- 0.01510 0.01706 0.01930 0.02259 0.02285 Eigenvalues --- 0.02400 0.02641 0.02806 0.03042 0.03237 Eigenvalues --- 0.03459 0.05986 0.07384 0.07946 0.08808 Eigenvalues --- 0.09459 0.10340 0.10710 0.10943 0.11153 Eigenvalues --- 0.11201 0.13485 0.14787 0.14944 0.16349 Eigenvalues --- 0.18384 0.21407 0.25206 0.26239 0.26415 Eigenvalues --- 0.26608 0.27213 0.27450 0.27681 0.28044 Eigenvalues --- 0.30367 0.40066 0.40745 0.43158 0.44834 Eigenvalues --- 0.49102 0.60235 0.64265 0.67952 0.70926 Eigenvalues --- 0.84312 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.69267 -0.31559 0.29135 -0.25471 0.24159 R15 R13 A21 R7 R9 1 -0.16611 0.15563 -0.14655 0.11565 0.10828 RFO step: Lambda0=1.232295676D-07 Lambda=-2.05800247D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152714 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55912 0.00002 0.00000 0.00007 0.00007 2.55918 R2 2.73639 -0.00007 0.00000 -0.00008 -0.00008 2.73632 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76118 -0.00004 0.00000 -0.00010 -0.00010 2.76108 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75794 0.00005 0.00000 -0.00013 -0.00013 2.75781 R7 2.59218 0.00027 0.00000 0.00026 0.00026 2.59244 R8 2.75664 -0.00001 0.00000 -0.00008 -0.00008 2.75655 R9 2.58978 0.00019 0.00000 0.00018 0.00018 2.58997 R10 2.55897 0.00001 0.00000 0.00006 0.00006 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74744 0.00009 0.00000 0.00012 0.00012 2.74756 R14 3.92738 0.00008 0.00000 -0.00170 -0.00170 3.92569 R15 4.17049 0.00000 0.00000 0.00096 0.00096 4.17145 R16 2.69824 0.00009 0.00000 0.00006 0.00006 2.69830 R17 2.04802 0.00001 0.00000 0.00003 0.00003 2.04805 R18 2.04829 0.00003 0.00000 0.00001 0.00001 2.04831 R19 2.05045 0.00006 0.00000 0.00004 0.00004 2.05049 R20 2.04571 0.00008 0.00000 0.00011 0.00011 2.04582 A1 2.10880 -0.00001 0.00000 -0.00002 -0.00002 2.10878 A2 2.12111 0.00001 0.00000 -0.00002 -0.00002 2.12109 A3 2.05328 0.00001 0.00000 0.00004 0.00004 2.05332 A4 2.12249 0.00003 0.00000 0.00000 0.00000 2.12248 A5 2.11849 -0.00002 0.00000 -0.00005 -0.00005 2.11845 A6 2.04203 -0.00001 0.00000 0.00005 0.00005 2.04208 A7 2.05096 -0.00001 0.00000 0.00002 0.00002 2.05097 A8 2.10306 -0.00012 0.00000 -0.00004 -0.00004 2.10302 A9 2.12245 0.00013 0.00000 0.00007 0.00007 2.12253 A10 2.06223 -0.00004 0.00000 0.00004 0.00004 2.06226 A11 2.11008 0.00027 0.00000 0.00009 0.00009 2.11017 A12 2.10305 -0.00022 0.00000 -0.00007 -0.00007 2.10297 A13 2.12388 0.00004 0.00000 -0.00002 -0.00002 2.12386 A14 2.04198 -0.00002 0.00000 0.00005 0.00005 2.04203 A15 2.11727 -0.00002 0.00000 -0.00003 -0.00003 2.11724 A16 2.09760 -0.00001 0.00000 -0.00001 -0.00001 2.09759 A17 2.05840 0.00001 0.00000 0.00003 0.00003 2.05843 A18 2.12718 0.00000 0.00000 -0.00002 -0.00002 2.12716 A19 2.12791 0.00031 0.00000 0.00027 0.00027 2.12818 A20 1.87643 0.00021 0.00000 -0.00058 -0.00058 1.87586 A21 2.24704 -0.00002 0.00000 -0.00021 -0.00021 2.24682 A22 1.67275 0.00046 0.00000 0.00033 0.00033 1.67308 A23 2.13126 -0.00007 0.00000 -0.00005 -0.00005 2.13122 A24 2.16445 -0.00002 0.00000 -0.00010 -0.00010 2.16435 A25 1.72975 -0.00033 0.00000 -0.00092 -0.00092 1.72883 A26 1.97819 0.00006 0.00000 0.00004 0.00004 1.97823 A27 2.14673 -0.00003 0.00000 -0.00015 -0.00015 2.14658 A28 2.12647 -0.00003 0.00000 -0.00017 -0.00017 2.12631 A29 1.94800 0.00001 0.00000 -0.00005 -0.00005 1.94795 D1 -0.02020 0.00003 0.00000 0.00006 0.00006 -0.02015 D2 -3.14129 0.00004 0.00000 -0.00006 -0.00006 -3.14135 D3 3.12225 0.00000 0.00000 0.00007 0.00007 3.12232 D4 0.00116 0.00001 0.00000 -0.00005 -0.00005 0.00112 D5 0.00475 -0.00001 0.00000 0.00005 0.00005 0.00480 D6 -3.13490 -0.00002 0.00000 0.00005 0.00005 -3.13485 D7 -3.13767 0.00001 0.00000 0.00004 0.00004 -3.13764 D8 0.00587 0.00000 0.00000 0.00004 0.00004 0.00590 D9 0.01038 0.00000 0.00000 -0.00024 -0.00024 0.01014 D10 3.02964 0.00009 0.00000 0.00027 0.00027 3.02992 D11 3.13233 -0.00001 0.00000 -0.00013 -0.00013 3.13220 D12 -0.13159 0.00007 0.00000 0.00038 0.00038 -0.13121 D13 0.01364 -0.00004 0.00000 0.00032 0.00032 0.01396 D14 3.02171 0.00000 0.00000 0.00075 0.00075 3.02245 D15 -3.00417 -0.00011 0.00000 -0.00020 -0.00020 -3.00437 D16 0.00389 -0.00006 0.00000 0.00023 0.00023 0.00412 D17 2.77226 -0.00011 0.00000 -0.00039 -0.00039 2.77187 D18 0.03296 0.00005 0.00000 0.00078 0.00078 0.03374 D19 -0.49676 -0.00003 0.00000 0.00015 0.00015 -0.49661 D20 3.04713 0.00012 0.00000 0.00131 0.00131 3.04844 D21 -0.02925 0.00005 0.00000 -0.00023 -0.00023 -0.02948 D22 3.12349 0.00004 0.00000 -0.00021 -0.00021 3.12328 D23 -3.03788 -0.00003 0.00000 -0.00067 -0.00067 -3.03854 D24 0.11487 -0.00005 0.00000 -0.00065 -0.00065 0.11422 D25 -1.07759 -0.00028 0.00000 -0.00150 -0.00150 -1.07909 D26 -2.90320 -0.00017 0.00000 -0.00060 -0.00060 -2.90380 D27 0.39423 -0.00002 0.00000 0.00026 0.00026 0.39449 D28 1.92735 -0.00022 0.00000 -0.00105 -0.00105 1.92630 D29 0.10175 -0.00011 0.00000 -0.00016 -0.00016 0.10159 D30 -2.88401 0.00004 0.00000 0.00071 0.00071 -2.88330 D31 0.02042 -0.00003 0.00000 0.00004 0.00004 0.02045 D32 -3.12320 -0.00002 0.00000 0.00004 0.00004 -3.12316 D33 -3.13280 -0.00001 0.00000 0.00002 0.00002 -3.13279 D34 0.00676 0.00000 0.00000 0.00002 0.00002 0.00678 D35 1.82271 -0.00001 0.00000 -0.00337 -0.00337 1.81934 D36 1.33383 -0.00002 0.00000 -0.00278 -0.00278 1.33105 D37 0.98731 0.00008 0.00000 0.00199 0.00199 0.98930 D38 -3.13361 0.00006 0.00000 0.00181 0.00181 -3.13180 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.007860 0.001800 NO RMS Displacement 0.001527 0.001200 NO Predicted change in Energy=-9.673890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724188 -1.123112 -0.466796 2 6 0 1.576943 -1.550219 0.112368 3 6 0 0.591990 -0.611276 0.644410 4 6 0 0.882006 0.813420 0.518342 5 6 0 2.120984 1.207846 -0.142855 6 6 0 3.005362 0.290871 -0.602016 7 1 0 3.466347 -1.825105 -0.847398 8 1 0 1.356376 -2.611571 0.218940 9 1 0 2.310344 2.277297 -0.242403 10 1 0 3.937943 0.581556 -1.080367 11 8 0 -1.470510 1.174144 -0.535653 12 16 0 -1.986524 -0.184068 -0.590012 13 8 0 -3.251891 -0.677370 -0.149170 14 6 0 -0.051228 1.755163 0.865626 15 1 0 0.049469 2.796998 0.584517 16 1 0 -0.870791 1.572521 1.551071 17 6 0 -0.618735 -1.060417 1.107456 18 1 0 -1.234705 -0.493147 1.797506 19 1 0 -0.869113 -2.113556 1.122786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354260 0.000000 3 C 2.458256 1.461101 0.000000 4 C 2.848559 2.496907 1.459370 0.000000 5 C 2.429436 2.822773 2.503361 1.458705 0.000000 6 C 1.447996 2.437281 2.862134 2.457010 1.354177 7 H 1.090161 2.136951 3.458439 3.937750 3.391928 8 H 2.134632 1.089254 2.183229 3.470624 3.911965 9 H 3.432842 3.913262 3.476066 2.182159 1.090638 10 H 2.180726 3.397264 3.948811 3.456643 2.138342 11 O 4.783055 4.138727 2.972235 2.602952 3.613067 12 S 4.804976 3.880465 2.890509 3.232939 4.359931 13 O 6.001091 4.914052 3.925501 4.444900 5.694021 14 C 4.214588 3.760836 2.462255 1.370552 2.456643 15 H 4.860725 4.631890 3.451702 2.152227 2.710286 16 H 4.925657 4.220519 2.780420 2.171420 3.457325 17 C 3.695583 2.459900 1.371858 2.471952 3.770194 18 H 4.603993 3.444191 2.163422 2.797113 4.233087 19 H 4.052105 2.705824 2.149537 3.463951 4.644808 6 7 8 9 10 6 C 0.000000 7 H 2.179467 0.000000 8 H 3.437629 2.491502 0.000000 9 H 2.135008 4.304889 5.002392 0.000000 10 H 1.087669 2.463473 4.306826 2.495356 0.000000 11 O 4.562675 5.784914 4.784593 3.949404 5.468019 12 S 5.014443 5.700267 4.209768 4.964093 5.993825 13 O 6.347895 6.851243 5.011263 6.298985 7.358379 14 C 3.693354 5.303405 4.633348 2.660333 4.591049 15 H 4.052880 5.923620 5.576224 2.462811 4.774961 16 H 4.615514 6.008934 4.923563 3.719257 5.570494 17 C 4.228753 4.592831 2.663945 4.641332 5.314693 18 H 4.934628 5.556034 3.700444 4.940036 6.016097 19 H 4.875220 4.770853 2.453111 5.590374 5.935090 11 12 13 14 15 11 O 0.000000 12 S 1.453948 0.000000 13 O 2.598229 1.427880 0.000000 14 C 2.077384 3.102397 4.146236 0.000000 15 H 2.489733 3.796254 4.848558 1.083782 0.000000 16 H 2.207438 2.985750 3.690863 1.083917 1.811201 17 C 2.901481 2.349518 2.942677 2.882367 3.949635 18 H 2.877341 2.522103 2.809364 2.706273 3.734367 19 H 3.731095 2.811620 3.059107 3.962581 5.024646 16 17 18 19 16 H 0.000000 17 C 2.681919 0.000000 18 H 2.111906 1.085073 0.000000 19 H 3.710875 1.082601 1.792939 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 2.719147 -1.139130 -0.451308 2 6 0 1.566037 -1.555238 0.124202 3 6 0 0.584844 -0.606714 0.646102 4 6 0 0.885290 0.815261 0.513893 5 6 0 2.130327 1.197619 -0.142998 6 6 0 3.010724 0.272145 -0.592657 7 1 0 3.458405 -1.848233 -0.824298 8 1 0 1.337634 -2.614464 0.235325 9 1 0 2.327542 2.265196 -0.247302 10 1 0 3.947724 0.553850 -1.067734 11 8 0 -1.459251 1.186387 -0.554166 12 16 0 -1.984304 -0.168534 -0.603904 13 8 0 -3.255278 -0.650773 -0.166967 14 6 0 -0.043218 1.765233 0.851292 15 1 0 0.066080 2.804821 0.565122 16 1 0 -0.867523 1.591911 1.533463 17 6 0 -0.631300 -1.045048 1.105288 18 1 0 -1.246888 -0.469856 1.789091 19 1 0 -0.888987 -2.096350 1.124973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115785 0.6907418 0.5918684 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 337.3107803528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State\Opt to TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000695 -0.000061 -0.000251 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372774236894E-02 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9999 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 -0.000003022 -0.000003716 0.000001422 2 6 0.000005677 -0.000002377 -0.000006334 3 6 -0.000032227 -0.000005628 -0.000006359 4 6 -0.000000864 0.000012166 0.000005883 5 6 0.000001440 -0.000001469 -0.000004719 6 6 -0.000000418 0.000003928 0.000000198 7 1 0.000000189 0.000000247 0.000000177 8 1 -0.000000263 0.000000213 0.000000437 9 1 -0.000000251 -0.000000022 -0.000000178 10 1 -0.000000161 -0.000000233 -0.000000130 11 8 -0.000000820 -0.000005927 0.000012675 12 16 0.000022424 -0.000011617 0.000031935 13 8 0.000009265 0.000000728 -0.000005592 14 6 0.000002714 -0.000004124 -0.000004931 15 1 0.000001613 -0.000000633 0.000000410 16 1 -0.000002656 -0.000000935 -0.000005789 17 6 0.000018010 0.000005783 0.000016246 18 1 -0.000010060 0.000001528 -0.000020756 19 1 -0.000010593 0.000012089 -0.000014596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032227 RMS 0.000009489 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 0.000113749 RMS 0.000024434 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 --- -0.04741 0.00254 0.00623 0.00850 0.01079 Eigenvalues --- 0.01517 0.01712 0.01924 0.02259 0.02282 Eigenvalues --- 0.02381 0.02616 0.02807 0.03041 0.03222 Eigenvalues --- 0.03457 0.05984 0.07404 0.07969 0.08816 Eigenvalues --- 0.09550 0.10342 0.10714 0.10943 0.11154 Eigenvalues --- 0.11202 0.13482 0.14788 0.14947 0.16356 Eigenvalues --- 0.18408 0.21457 0.25311 0.26239 0.26418 Eigenvalues --- 0.26608 0.27213 0.27451 0.27686 0.28044 Eigenvalues --- 0.30684 0.40080 0.40746 0.43350 0.44847 Eigenvalues --- 0.49208 0.60646 0.64265 0.67948 0.70956 Eigenvalues --- 0.85581 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.69000 -0.29425 0.28009 -0.24302 0.23670 R13 D37 A21 R15 A20 1 0.15680 0.15533 -0.14887 -0.13107 -0.12308 RFO step: Lambda0=3.389997014D-08 Lambda=-1.20589773D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053311 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R2 2.73632 0.00001 0.00000 0.00000 0.00000 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75781 -0.00001 0.00000 0.00001 0.00001 2.75782 R7 2.59244 -0.00001 0.00000 -0.00001 -0.00001 2.59243 R8 2.75655 0.00000 0.00000 0.00001 0.00001 2.75656 R9 2.58997 -0.00003 0.00000 -0.00001 -0.00001 2.58996 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74756 0.00000 0.00000 -0.00001 -0.00001 2.74755 R14 3.92569 -0.00004 0.00000 0.00007 0.00007 3.92576 R15 4.17145 0.00000 0.00000 -0.00067 -0.00067 4.17079 R16 2.69830 -0.00001 0.00000 -0.00003 -0.00003 2.69827 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04831 -0.00001 0.00000 0.00000 0.00000 2.04830 R19 2.05049 -0.00001 0.00000 0.00000 0.00000 2.05049 R20 2.04582 -0.00001 0.00000 -0.00001 -0.00001 2.04581 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05332 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 -0.00001 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11845 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04208 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05098 A8 2.10302 0.00003 0.00000 -0.00001 -0.00001 2.10302 A9 2.12253 -0.00003 0.00000 0.00000 0.00000 2.12252 A10 2.06226 0.00001 0.00000 -0.00001 -0.00001 2.06225 A11 2.11017 -0.00007 0.00000 0.00001 0.00001 2.11017 A12 2.10297 0.00005 0.00000 0.00000 0.00000 2.10297 A13 2.12386 -0.00001 0.00000 0.00001 0.00001 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00001 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12818 -0.00007 0.00000 0.00010 0.00010 2.12827 A20 1.87586 -0.00005 0.00000 0.00061 0.00061 1.87646 A21 2.24682 0.00001 0.00000 0.00017 0.00017 2.24699 A22 1.67308 -0.00011 0.00000 0.00015 0.00015 1.67323 A23 2.13122 0.00002 0.00000 -0.00003 -0.00003 2.13119 A24 2.16435 0.00000 0.00000 0.00002 0.00002 2.16436 A25 1.72883 0.00008 0.00000 0.00013 0.00013 1.72896 A26 1.97823 -0.00002 0.00000 0.00002 0.00002 1.97825 A27 2.14658 0.00001 0.00000 0.00004 0.00004 2.14662 A28 2.12631 0.00001 0.00000 0.00005 0.00005 2.12635 A29 1.94795 0.00000 0.00000 0.00004 0.00004 1.94798 D1 -0.02015 -0.00001 0.00000 0.00004 0.00004 -0.02011 D2 -3.14135 -0.00001 0.00000 0.00004 0.00004 -3.14131 D3 3.12232 0.00000 0.00000 0.00003 0.00003 3.12235 D4 0.00112 0.00000 0.00000 0.00003 0.00003 0.00114 D5 0.00480 0.00000 0.00000 0.00003 0.00003 0.00483 D6 -3.13485 0.00000 0.00000 0.00001 0.00001 -3.13484 D7 -3.13764 0.00000 0.00000 0.00004 0.00004 -3.13759 D8 0.00590 0.00000 0.00000 0.00002 0.00002 0.00592 D9 0.01014 0.00000 0.00000 -0.00010 -0.00010 0.01004 D10 3.02992 -0.00002 0.00000 -0.00015 -0.00015 3.02976 D11 3.13220 0.00000 0.00000 -0.00009 -0.00009 3.13210 D12 -0.13121 -0.00001 0.00000 -0.00015 -0.00015 -0.13136 D13 0.01396 0.00001 0.00000 0.00008 0.00008 0.01404 D14 3.02245 0.00000 0.00000 0.00000 0.00000 3.02246 D15 -3.00437 0.00002 0.00000 0.00014 0.00014 -3.00423 D16 0.00412 0.00001 0.00000 0.00006 0.00006 0.00418 D17 2.77187 0.00003 0.00000 0.00028 0.00028 2.77215 D18 0.03374 -0.00001 0.00000 -0.00011 -0.00011 0.03363 D19 -0.49661 0.00001 0.00000 0.00022 0.00022 -0.49639 D20 3.04844 -0.00002 0.00000 -0.00017 -0.00017 3.04827 D21 -0.02948 -0.00001 0.00000 -0.00001 -0.00001 -0.02949 D22 3.12328 -0.00001 0.00000 0.00000 0.00000 3.12328 D23 -3.03854 0.00001 0.00000 0.00006 0.00006 -3.03848 D24 0.11422 0.00001 0.00000 0.00008 0.00008 0.11430 D25 -1.07909 0.00006 0.00000 0.00032 0.00032 -1.07877 D26 -2.90380 0.00004 0.00000 0.00008 0.00008 -2.90372 D27 0.39449 0.00000 0.00000 -0.00003 -0.00003 0.39446 D28 1.92630 0.00005 0.00000 0.00024 0.00024 1.92654 D29 0.10159 0.00002 0.00000 0.00000 0.00000 0.10159 D30 -2.88330 -0.00001 0.00000 -0.00011 -0.00011 -2.88342 D31 0.02045 0.00001 0.00000 -0.00005 -0.00005 0.02041 D32 -3.12316 0.00000 0.00000 -0.00002 -0.00002 -3.12319 D33 -3.13279 0.00000 0.00000 -0.00006 -0.00006 -3.13284 D34 0.00678 0.00000 0.00000 -0.00004 -0.00004 0.00675 D35 1.81934 0.00000 0.00000 0.00187 0.00187 1.82121 D36 1.33105 0.00000 0.00000 0.00140 0.00140 1.33246 D37 0.98930 -0.00003 0.00000 -0.00140 -0.00140 0.98790 D38 -3.13180 -0.00002 0.00000 -0.00136 -0.00136 -3.13316 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002659 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-4.334506D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723986 -1.123157 -0.466905 2 6 0 1.576797 -1.550170 0.112433 3 6 0 0.591962 -0.611144 0.644559 4 6 0 0.882091 0.813534 0.518490 5 6 0 2.121014 1.207851 -0.142884 6 6 0 3.005241 0.290806 -0.602190 7 1 0 3.466046 -1.825208 -0.847594 8 1 0 1.356178 -2.611503 0.219091 9 1 0 2.310462 2.277287 -0.242429 10 1 0 3.937769 0.581413 -1.080693 11 8 0 -1.470949 1.174276 -0.534809 12 16 0 -1.985955 -0.184280 -0.589973 13 8 0 -3.251337 -0.678777 -0.150569 14 6 0 -0.051028 1.755354 0.865853 15 1 0 0.049734 2.797165 0.584678 16 1 0 -0.870580 1.572788 1.551329 17 6 0 -0.618791 -1.060183 1.107618 18 1 0 -1.234822 -0.492805 1.797523 19 1 0 -0.869362 -2.113272 1.122825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458258 1.461104 0.000000 4 C 2.848570 2.496917 1.459375 0.000000 5 C 2.429437 2.822771 2.503359 1.458708 0.000000 6 C 1.447998 2.437280 2.862134 2.457017 1.354175 7 H 1.090162 2.136951 3.458443 3.937761 3.391927 8 H 2.134634 1.089255 2.183228 3.470631 3.911964 9 H 3.432843 3.913262 3.476064 2.182158 1.090639 10 H 2.180726 3.397262 3.948811 3.456650 2.138342 11 O 4.783335 4.138875 2.972245 2.603146 3.613437 12 S 4.804183 3.879720 2.889972 3.232647 4.359485 13 O 6.000169 4.913183 3.925271 4.445206 5.693995 14 C 4.214590 3.760844 2.462260 1.370547 2.456639 15 H 4.860697 4.631874 3.451691 2.152206 2.710252 16 H 4.925677 4.220538 2.780436 2.171424 3.457335 17 C 3.695571 2.459896 1.371854 2.471949 3.770181 18 H 4.604035 3.444234 2.163440 2.797100 4.233089 19 H 4.052125 2.705858 2.149557 3.463958 4.644806 6 7 8 9 10 6 C 0.000000 7 H 2.179467 0.000000 8 H 3.437632 2.491509 0.000000 9 H 2.135006 4.304888 5.002392 0.000000 10 H 1.087669 2.463469 4.306827 2.495356 0.000000 11 O 4.563040 5.785210 4.784678 3.949834 5.468428 12 S 5.013770 5.699414 4.209020 4.963798 5.993129 13 O 6.347347 6.850064 5.010117 6.299235 7.357748 14 C 3.693350 5.303408 4.633355 2.660327 4.591043 15 H 4.052840 5.923590 5.576212 2.462777 4.774917 16 H 4.615529 6.008954 4.923577 3.719263 5.570510 17 C 4.228738 4.592822 2.663941 4.641320 5.314676 18 H 4.934653 5.556087 3.700488 4.940025 6.016125 19 H 4.875225 4.770880 2.453161 5.590368 5.935093 11 12 13 14 15 11 O 0.000000 12 S 1.453942 0.000000 13 O 2.598313 1.427864 0.000000 14 C 2.077421 3.102507 4.147298 0.000000 15 H 2.489878 3.796425 4.849724 1.083781 0.000000 16 H 2.207085 2.986055 3.692426 1.083916 1.811212 17 C 2.901128 2.349076 2.942584 2.882369 3.949623 18 H 2.876576 2.521811 2.809979 2.706214 3.734297 19 H 3.730635 2.810956 3.058286 3.962572 5.024613 16 17 18 19 16 H 0.000000 17 C 2.681942 0.000000 18 H 2.111861 1.085072 0.000000 19 H 3.710884 1.082596 1.792957 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 2.718646 -1.139669 -0.451140 2 6 0 1.565555 -1.555292 0.124753 3 6 0 0.584661 -0.606340 0.646448 4 6 0 0.885441 0.815520 0.513713 5 6 0 2.130450 1.197333 -0.143556 6 6 0 3.010525 0.271486 -0.593075 7 1 0 3.457673 -1.849082 -0.824002 8 1 0 1.336937 -2.614421 0.236353 9 1 0 2.327919 2.264825 -0.248250 10 1 0 3.947491 0.552793 -1.068454 11 8 0 -1.459624 1.186666 -0.553662 12 16 0 -1.983887 -0.168544 -0.603685 13 8 0 -3.254932 -0.651626 -0.167940 14 6 0 -0.042781 1.765839 0.850900 15 1 0 0.066733 2.805282 0.564286 16 1 0 -0.867067 1.592970 1.533206 17 6 0 -0.631557 -1.044212 1.105867 18 1 0 -1.247076 -0.468568 1.789352 19 1 0 -0.889604 -2.095415 1.125819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112032 0.6908582 0.5919339 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 337.3138650362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State\Opt to TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000152 0.000001 0.000038 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777518942E-02 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9999 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 -0.000000071 -0.000000142 -0.000000020 2 6 0.000001020 -0.000000317 0.000000699 3 6 -0.000003755 0.000000109 -0.000003166 4 6 0.000001511 0.000002056 -0.000001674 5 6 -0.000000384 -0.000000005 -0.000000546 6 6 0.000000494 0.000000026 0.000000725 7 1 0.000000029 -0.000000008 0.000000094 8 1 -0.000000178 -0.000000003 -0.000000353 9 1 -0.000000475 -0.000000003 -0.000001003 10 1 -0.000000050 0.000000020 -0.000000050 11 8 0.000013392 -0.000000813 0.000000425 12 16 -0.000003886 -0.000001643 0.000000833 13 8 0.000003961 -0.000001054 0.000005110 14 6 -0.000005683 -0.000003386 0.000000341 15 1 -0.000001230 0.000000380 0.000001157 16 1 -0.000000495 0.000000548 0.000002198 17 6 -0.000000678 0.000002204 -0.000000671 18 1 -0.000001941 -0.000000031 -0.000003395 19 1 -0.000001580 0.000002066 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013392 RMS 0.000002513 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 0.000025518 RMS 0.000005547 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 --- -0.04777 0.00542 0.00634 0.00848 0.01079 Eigenvalues --- 0.01511 0.01696 0.01911 0.02260 0.02272 Eigenvalues --- 0.02345 0.02581 0.02806 0.03039 0.03194 Eigenvalues --- 0.03454 0.05981 0.07407 0.07974 0.08816 Eigenvalues --- 0.09565 0.10342 0.10715 0.10943 0.11154 Eigenvalues --- 0.11202 0.13478 0.14788 0.14947 0.16357 Eigenvalues --- 0.18419 0.21466 0.25333 0.26239 0.26418 Eigenvalues --- 0.26609 0.27213 0.27451 0.27685 0.28044 Eigenvalues --- 0.30719 0.40083 0.40746 0.43390 0.44850 Eigenvalues --- 0.49227 0.60725 0.64265 0.67941 0.70959 Eigenvalues --- 0.85870 Eigenvectors required to have negative eigenvalues: R14 D27 D19 D30 D17 1 -0.71381 0.28408 -0.28088 0.24266 -0.23313 R13 R15 A21 R7 D18 1 0.15746 -0.15345 -0.14358 0.11488 0.11050 RFO step: Lambda0=5.479960857D-09 Lambda=-1.84865297D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016642 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 0.00000 0.00000 0.00004 0.00004 2.75786 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59239 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58996 -0.00001 0.00000 -0.00004 -0.00004 2.58992 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74755 0.00000 0.00000 -0.00003 -0.00003 2.74752 R14 3.92576 -0.00001 0.00000 0.00029 0.00029 3.92605 R15 4.17079 0.00000 0.00000 0.00035 0.00035 4.17114 R16 2.69827 0.00000 0.00000 0.00000 0.00000 2.69827 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R19 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R20 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A8 2.10302 0.00001 0.00000 0.00001 0.00001 2.10303 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11017 -0.00002 0.00000 -0.00001 -0.00001 2.11016 A12 2.10297 0.00001 0.00000 0.00002 0.00002 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A16 2.09759 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05842 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12827 -0.00002 0.00000 -0.00003 -0.00003 2.12825 A20 1.87646 -0.00001 0.00000 -0.00020 -0.00020 1.87626 A21 2.24699 0.00000 0.00000 -0.00001 -0.00001 2.24698 A22 1.67323 -0.00003 0.00000 -0.00020 -0.00020 1.67303 A23 2.13119 0.00000 0.00000 0.00003 0.00003 2.13122 A24 2.16436 0.00000 0.00000 0.00002 0.00002 2.16438 A25 1.72896 0.00002 0.00000 0.00007 0.00007 1.72903 A26 1.97825 0.00000 0.00000 -0.00003 -0.00003 1.97822 A27 2.14662 0.00000 0.00000 0.00004 0.00004 2.14665 A28 2.12635 0.00000 0.00000 0.00004 0.00004 2.12639 A29 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94797 D1 -0.02011 0.00000 0.00000 -0.00002 -0.00002 -0.02013 D2 -3.14131 0.00000 0.00000 -0.00003 -0.00003 -3.14134 D3 3.12235 0.00000 0.00000 -0.00001 -0.00001 3.12234 D4 0.00114 0.00000 0.00000 -0.00002 -0.00002 0.00113 D5 0.00483 0.00000 0.00000 0.00002 0.00002 0.00486 D6 -3.13484 0.00000 0.00000 0.00005 0.00005 -3.13479 D7 -3.13759 0.00000 0.00000 0.00002 0.00002 -3.13758 D8 0.00592 0.00000 0.00000 0.00004 0.00004 0.00596 D9 0.01004 0.00000 0.00000 -0.00002 -0.00002 0.01002 D10 3.02976 0.00000 0.00000 0.00006 0.00006 3.02982 D11 3.13210 0.00000 0.00000 -0.00002 -0.00002 3.13208 D12 -0.13136 0.00000 0.00000 0.00006 0.00006 -0.13130 D13 0.01404 0.00000 0.00000 0.00007 0.00007 0.01411 D14 3.02246 0.00000 0.00000 0.00008 0.00008 3.02253 D15 -3.00423 0.00001 0.00000 -0.00002 -0.00002 -3.00425 D16 0.00418 0.00000 0.00000 -0.00001 -0.00001 0.00418 D17 2.77215 0.00000 0.00000 0.00015 0.00015 2.77230 D18 0.03363 0.00000 0.00000 -0.00006 -0.00006 0.03357 D19 -0.49639 0.00000 0.00000 0.00024 0.00024 -0.49615 D20 3.04827 0.00000 0.00000 0.00003 0.00003 3.04830 D21 -0.02949 0.00000 0.00000 -0.00007 -0.00007 -0.02956 D22 3.12328 0.00000 0.00000 -0.00009 -0.00009 3.12319 D23 -3.03848 0.00000 0.00000 -0.00008 -0.00008 -3.03855 D24 0.11430 0.00000 0.00000 -0.00010 -0.00010 0.11419 D25 -1.07877 0.00001 0.00000 -0.00014 -0.00014 -1.07891 D26 -2.90372 0.00001 0.00000 -0.00010 -0.00010 -2.90382 D27 0.39446 0.00000 0.00000 -0.00022 -0.00022 0.39424 D28 1.92654 0.00001 0.00000 -0.00013 -0.00013 1.92641 D29 0.10159 0.00001 0.00000 -0.00009 -0.00009 0.10150 D30 -2.88342 0.00000 0.00000 -0.00021 -0.00021 -2.88362 D31 0.02041 0.00000 0.00000 0.00002 0.00002 0.02043 D32 -3.12319 0.00000 0.00000 0.00000 0.00000 -3.12319 D33 -3.13284 0.00000 0.00000 0.00005 0.00005 -3.13280 D34 0.00675 0.00000 0.00000 0.00003 0.00003 0.00677 D35 1.82121 -0.00001 0.00000 -0.00085 -0.00085 1.82036 D36 1.33246 -0.00001 0.00000 -0.00066 -0.00066 1.33180 D37 0.98790 0.00000 0.00000 0.00055 0.00055 0.98844 D38 -3.13316 0.00000 0.00000 0.00054 0.00054 -3.13262 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000945 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-6.503275D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0774 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2071 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8242 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6462 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5124 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4939 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6115 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1583 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.904 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4913 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3089 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8776 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.9411 -DE/DX = 0.0 ! ! A20 A(12,11,16) 107.5135 -DE/DX = 0.0 ! ! A21 A(11,12,13) 128.7431 -DE/DX = 0.0 ! ! A22 A(4,14,11) 95.8692 -DE/DX = 0.0 ! ! A23 A(4,14,15) 122.1082 -DE/DX = 0.0 ! ! A24 A(4,14,16) 124.0089 -DE/DX = 0.0 ! ! A25 A(11,14,15) 99.0621 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3456 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.992 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.831 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6113 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1519 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.984 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8976 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0656 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2769 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.6129 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7708 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.3394 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5754 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 173.5926 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.4563 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -7.5265 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8046 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 173.1739 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -172.1297 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 0.2397 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) 158.8326 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) 1.9269 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) -28.4411 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) 174.6532 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6898 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.9507 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) -174.0919 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) 6.5487 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) -61.809 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) -166.3711 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) 22.6008 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) 110.3826 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) 5.8205 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) -165.2075 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1692 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.9455 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.4988 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.3865 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) 104.3477 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) 76.3441 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) 56.6023 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -179.5167 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723986 -1.123157 -0.466905 2 6 0 1.576797 -1.550170 0.112433 3 6 0 0.591962 -0.611144 0.644559 4 6 0 0.882091 0.813534 0.518490 5 6 0 2.121014 1.207851 -0.142884 6 6 0 3.005241 0.290806 -0.602190 7 1 0 3.466046 -1.825208 -0.847594 8 1 0 1.356178 -2.611503 0.219091 9 1 0 2.310462 2.277287 -0.242429 10 1 0 3.937769 0.581413 -1.080693 11 8 0 -1.470949 1.174276 -0.534809 12 16 0 -1.985955 -0.184280 -0.589973 13 8 0 -3.251337 -0.678777 -0.150569 14 6 0 -0.051028 1.755354 0.865853 15 1 0 0.049734 2.797165 0.584678 16 1 0 -0.870580 1.572788 1.551329 17 6 0 -0.618791 -1.060183 1.107618 18 1 0 -1.234822 -0.492805 1.797523 19 1 0 -0.869362 -2.113272 1.122825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458258 1.461104 0.000000 4 C 2.848570 2.496917 1.459375 0.000000 5 C 2.429437 2.822771 2.503359 1.458708 0.000000 6 C 1.447998 2.437280 2.862134 2.457017 1.354175 7 H 1.090162 2.136951 3.458443 3.937761 3.391927 8 H 2.134634 1.089255 2.183228 3.470631 3.911964 9 H 3.432843 3.913262 3.476064 2.182158 1.090639 10 H 2.180726 3.397262 3.948811 3.456650 2.138342 11 O 4.783335 4.138875 2.972245 2.603146 3.613437 12 S 4.804183 3.879720 2.889972 3.232647 4.359485 13 O 6.000169 4.913183 3.925271 4.445206 5.693995 14 C 4.214590 3.760844 2.462260 1.370547 2.456639 15 H 4.860697 4.631874 3.451691 2.152206 2.710252 16 H 4.925677 4.220538 2.780436 2.171424 3.457335 17 C 3.695571 2.459896 1.371854 2.471949 3.770181 18 H 4.604035 3.444234 2.163440 2.797100 4.233089 19 H 4.052125 2.705858 2.149557 3.463958 4.644806 6 7 8 9 10 6 C 0.000000 7 H 2.179467 0.000000 8 H 3.437632 2.491509 0.000000 9 H 2.135006 4.304888 5.002392 0.000000 10 H 1.087669 2.463469 4.306827 2.495356 0.000000 11 O 4.563040 5.785210 4.784678 3.949834 5.468428 12 S 5.013770 5.699414 4.209020 4.963798 5.993129 13 O 6.347347 6.850064 5.010117 6.299235 7.357748 14 C 3.693350 5.303408 4.633355 2.660327 4.591043 15 H 4.052840 5.923590 5.576212 2.462777 4.774917 16 H 4.615529 6.008954 4.923577 3.719263 5.570510 17 C 4.228738 4.592822 2.663941 4.641320 5.314676 18 H 4.934653 5.556087 3.700488 4.940025 6.016125 19 H 4.875225 4.770880 2.453161 5.590368 5.935093 11 12 13 14 15 11 O 0.000000 12 S 1.453942 0.000000 13 O 2.598313 1.427864 0.000000 14 C 2.077421 3.102507 4.147298 0.000000 15 H 2.489878 3.796425 4.849724 1.083781 0.000000 16 H 2.207085 2.986055 3.692426 1.083916 1.811212 17 C 2.901128 2.349076 2.942584 2.882369 3.949623 18 H 2.876576 2.521811 2.809979 2.706214 3.734297 19 H 3.730635 2.810956 3.058286 3.962572 5.024613 16 17 18 19 16 H 0.000000 17 C 2.681942 0.000000 18 H 2.111861 1.085072 0.000000 19 H 3.710884 1.082596 1.792957 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 2.718646 -1.139669 -0.451140 2 6 0 1.565555 -1.555292 0.124753 3 6 0 0.584661 -0.606340 0.646448 4 6 0 0.885441 0.815520 0.513713 5 6 0 2.130450 1.197333 -0.143556 6 6 0 3.010525 0.271486 -0.593075 7 1 0 3.457673 -1.849082 -0.824002 8 1 0 1.336937 -2.614421 0.236353 9 1 0 2.327919 2.264825 -0.248250 10 1 0 3.947491 0.552793 -1.068454 11 8 0 -1.459624 1.186666 -0.553662 12 16 0 -1.983887 -0.168544 -0.603685 13 8 0 -3.254932 -0.651626 -0.167940 14 6 0 -0.042781 1.765839 0.850900 15 1 0 0.066733 2.805282 0.564286 16 1 0 -0.867067 1.592970 1.533206 17 6 0 -0.631557 -1.044212 1.105867 18 1 0 -1.247076 -0.468568 1.789352 19 1 0 -0.889604 -2.095415 1.125819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112032 0.6908582 0.5919339 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51862 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02281 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055099 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259799 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795486 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142602 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069771 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839412 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856681 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845513 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638816 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801852 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633149 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089118 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852238 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852402 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543452 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821425 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.055099 2 C -0.259799 3 C 0.204514 4 C -0.142602 5 C -0.069771 6 C -0.221148 7 H 0.141273 8 H 0.160588 9 H 0.143319 10 H 0.154487 11 O -0.638816 12 S 1.198148 13 O -0.633149 14 C -0.089118 15 H 0.147762 16 H 0.147598 17 C -0.543452 18 H 0.178575 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086173 2 C -0.099212 3 C 0.204514 4 C -0.142602 5 C 0.073548 6 C -0.066662 11 O -0.638816 12 S 1.198148 13 O -0.633149 14 C 0.206242 17 C -0.188185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8207 Y= 0.5591 Z= -0.3797 Tot= 2.9005 N-N= 3.373138650362D+02 E-N=-6.031445171821D+02 KE=-3.430467782869D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|CT1515|21-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.7239858466,-1.1231570978,-0. 4669047531|C,1.5767966943,-1.550170327,0.1124331041|C,0.5919624534,-0. 6111443443,0.6445585325|C,0.8820912577,0.8135335252,0.5184896397|C,2.1 210137391,1.2078506745,-0.1428836514|C,3.0052409421,0.2908061101,-0.60 219046|H,3.4660460209,-1.8252076176,-0.847594016|H,1.356178117,-2.6115 03431,0.2190905234|H,2.3104621332,2.2772867604,-0.2424290774|H,3.93776 87143,0.5814132064,-1.0806926103|O,-1.4709490528,1.1742764713,-0.53480 85188|S,-1.9859547399,-0.1842795546,-0.5899734574|O,-3.251336869,-0.67 87772751,-0.1505688133|C,-0.0510282644,1.7553539431,0.8658526375|H,0.0 497337172,2.7971646497,0.5846776035|H,-0.8705799229,1.5727882382,1.551 3289057|C,-0.6187912498,-1.0601827928,1.1076178938|H,-1.2348217985,-0. 4928046927,1.7975233303|H,-0.8693617386,-2.1132724461,1.1228251872||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=9.132e-009|RMSF=2. 513e-006|Dipole=1.1073844,0.2286365,-0.1537493|PG=C01 [X(C8H8O2S1)]||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 2 minutes 0.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 16:38:20 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition State\Opt to TS EXO PM6 Xyl 1-1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7239858466,-1.1231570978,-0.4669047531 C,0,1.5767966943,-1.550170327,0.1124331041 C,0,0.5919624534,-0.6111443443,0.6445585325 C,0,0.8820912577,0.8135335252,0.5184896397 C,0,2.1210137391,1.2078506745,-0.1428836514 C,0,3.0052409421,0.2908061101,-0.60219046 H,0,3.4660460209,-1.8252076176,-0.847594016 H,0,1.356178117,-2.611503431,0.2190905234 H,0,2.3104621332,2.2772867604,-0.2424290774 H,0,3.9377687143,0.5814132064,-1.0806926103 O,0,-1.4709490528,1.1742764713,-0.5348085188 S,0,-1.9859547399,-0.1842795546,-0.5899734574 O,0,-3.251336869,-0.6787772751,-0.1505688133 C,0,-0.0510282644,1.7553539431,0.8658526375 H,0,0.0497337172,2.7971646497,0.5846776035 H,0,-0.8705799229,1.5727882382,1.5513289057 C,0,-0.6187912498,-1.0601827928,1.1076178938 H,0,-1.2348217985,-0.4928046927,1.7975233303 H,0,-0.8693617386,-2.1132724461,1.1228251872 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4539 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0774 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.2071 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4279 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0851 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8242 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6462 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0024 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5124 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4939 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6115 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1583 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.904 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4913 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6886 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3089 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1829 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9394 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.9411 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 107.5135 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 128.7431 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 95.8692 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 122.1082 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 124.0089 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 99.0621 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3456 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.992 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.831 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.6113 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1519 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.984 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.8976 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0656 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2769 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.6129 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7708 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.3394 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5754 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 173.5926 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.4563 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -7.5265 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8046 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 173.1739 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -172.1297 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 0.2397 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) 158.8326 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) 1.9269 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) -28.4411 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) 174.6532 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6898 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.9507 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) -174.0919 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) 6.5487 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) -61.809 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) -166.3711 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) 22.6008 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) 110.3826 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) 5.8205 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) -165.2075 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1692 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.9455 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.4988 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.3865 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 104.3477 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) 76.3441 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) 56.6023 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -179.5167 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723986 -1.123157 -0.466905 2 6 0 1.576797 -1.550170 0.112433 3 6 0 0.591962 -0.611144 0.644559 4 6 0 0.882091 0.813534 0.518490 5 6 0 2.121014 1.207851 -0.142884 6 6 0 3.005241 0.290806 -0.602190 7 1 0 3.466046 -1.825208 -0.847594 8 1 0 1.356178 -2.611503 0.219091 9 1 0 2.310462 2.277287 -0.242429 10 1 0 3.937769 0.581413 -1.080693 11 8 0 -1.470949 1.174276 -0.534809 12 16 0 -1.985955 -0.184280 -0.589973 13 8 0 -3.251337 -0.678777 -0.150569 14 6 0 -0.051028 1.755354 0.865853 15 1 0 0.049734 2.797165 0.584678 16 1 0 -0.870580 1.572788 1.551329 17 6 0 -0.618791 -1.060183 1.107618 18 1 0 -1.234822 -0.492805 1.797523 19 1 0 -0.869362 -2.113272 1.122825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458258 1.461104 0.000000 4 C 2.848570 2.496917 1.459375 0.000000 5 C 2.429437 2.822771 2.503359 1.458708 0.000000 6 C 1.447998 2.437280 2.862134 2.457017 1.354175 7 H 1.090162 2.136951 3.458443 3.937761 3.391927 8 H 2.134634 1.089255 2.183228 3.470631 3.911964 9 H 3.432843 3.913262 3.476064 2.182158 1.090639 10 H 2.180726 3.397262 3.948811 3.456650 2.138342 11 O 4.783335 4.138875 2.972245 2.603146 3.613437 12 S 4.804183 3.879720 2.889972 3.232647 4.359485 13 O 6.000169 4.913183 3.925271 4.445206 5.693995 14 C 4.214590 3.760844 2.462260 1.370547 2.456639 15 H 4.860697 4.631874 3.451691 2.152206 2.710252 16 H 4.925677 4.220538 2.780436 2.171424 3.457335 17 C 3.695571 2.459896 1.371854 2.471949 3.770181 18 H 4.604035 3.444234 2.163440 2.797100 4.233089 19 H 4.052125 2.705858 2.149557 3.463958 4.644806 6 7 8 9 10 6 C 0.000000 7 H 2.179467 0.000000 8 H 3.437632 2.491509 0.000000 9 H 2.135006 4.304888 5.002392 0.000000 10 H 1.087669 2.463469 4.306827 2.495356 0.000000 11 O 4.563040 5.785210 4.784678 3.949834 5.468428 12 S 5.013770 5.699414 4.209020 4.963798 5.993129 13 O 6.347347 6.850064 5.010117 6.299235 7.357748 14 C 3.693350 5.303408 4.633355 2.660327 4.591043 15 H 4.052840 5.923590 5.576212 2.462777 4.774917 16 H 4.615529 6.008954 4.923577 3.719263 5.570510 17 C 4.228738 4.592822 2.663941 4.641320 5.314676 18 H 4.934653 5.556087 3.700488 4.940025 6.016125 19 H 4.875225 4.770880 2.453161 5.590368 5.935093 11 12 13 14 15 11 O 0.000000 12 S 1.453942 0.000000 13 O 2.598313 1.427864 0.000000 14 C 2.077421 3.102507 4.147298 0.000000 15 H 2.489878 3.796425 4.849724 1.083781 0.000000 16 H 2.207085 2.986055 3.692426 1.083916 1.811212 17 C 2.901128 2.349076 2.942584 2.882369 3.949623 18 H 2.876576 2.521811 2.809979 2.706214 3.734297 19 H 3.730635 2.810956 3.058286 3.962572 5.024613 16 17 18 19 16 H 0.000000 17 C 2.681942 0.000000 18 H 2.111861 1.085072 0.000000 19 H 3.710884 1.082596 1.792957 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 2.718646 -1.139669 -0.451140 2 6 0 1.565555 -1.555292 0.124753 3 6 0 0.584661 -0.606340 0.646448 4 6 0 0.885441 0.815520 0.513713 5 6 0 2.130450 1.197333 -0.143556 6 6 0 3.010525 0.271486 -0.593075 7 1 0 3.457673 -1.849082 -0.824002 8 1 0 1.336937 -2.614421 0.236353 9 1 0 2.327919 2.264825 -0.248250 10 1 0 3.947491 0.552793 -1.068454 11 8 0 -1.459624 1.186666 -0.553662 12 16 0 -1.983887 -0.168544 -0.603685 13 8 0 -3.254932 -0.651626 -0.167940 14 6 0 -0.042781 1.765839 0.850900 15 1 0 0.066733 2.805282 0.564286 16 1 0 -0.867067 1.592970 1.533206 17 6 0 -0.631557 -1.044212 1.105867 18 1 0 -1.247076 -0.468568 1.789352 19 1 0 -0.889604 -2.095415 1.125819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112032 0.6908582 0.5919339 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 337.3138650362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State\Opt to TS EXO PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777519016E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-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 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16873 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51862 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02281 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055099 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259799 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795486 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142602 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069771 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839412 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856681 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845513 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638816 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801852 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633149 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089118 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852238 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852402 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543452 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821425 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.055099 2 C -0.259799 3 C 0.204514 4 C -0.142602 5 C -0.069771 6 C -0.221148 7 H 0.141273 8 H 0.160588 9 H 0.143319 10 H 0.154487 11 O -0.638816 12 S 1.198148 13 O -0.633149 14 C -0.089118 15 H 0.147762 16 H 0.147598 17 C -0.543452 18 H 0.178575 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086173 2 C -0.099212 3 C 0.204514 4 C -0.142602 5 C 0.073548 6 C -0.066662 11 O -0.638816 12 S 1.198148 13 O -0.633149 14 C 0.206242 17 C -0.188185 APT charges: 1 1 C 0.118595 2 C -0.407804 3 C 0.488908 4 C -0.430185 5 C 0.039199 6 C -0.438995 7 H 0.172897 8 H 0.183926 9 H 0.161254 10 H 0.201004 11 O -0.536390 12 S 1.399889 13 O -0.835881 14 C 0.039449 15 H 0.185732 16 H 0.129430 17 C -0.885588 18 H 0.186823 19 H 0.227721 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291492 2 C -0.223879 3 C 0.488908 4 C -0.430185 5 C 0.200453 6 C -0.237991 11 O -0.536390 12 S 1.399889 13 O -0.835881 14 C 0.354611 17 C -0.471044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8207 Y= 0.5591 Z= -0.3797 Tot= 2.9005 N-N= 3.373138650362D+02 E-N=-6.031445171725D+02 KE=-3.430467783037D+01 Exact polarizability: 159.964 11.124 117.263 -17.452 0.059 47.190 Approx polarizability: 127.255 14.941 106.612 -18.806 -1.833 37.927 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 --- -351.6887 -1.3143 -0.4238 -0.0766 0.4415 0.7676 Low frequencies --- 1.3424 66.1130 96.0070 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2858083 37.3877400 41.2778753 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 -- -351.6887 66.1130 96.0070 Red. masses -- 7.2544 7.5107 5.8461 Frc consts -- 0.5286 0.0193 0.0317 IR Inten -- 33.3410 3.0353 0.9165 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 -0.02 0.02 0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 -0.02 -0.06 -0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 -0.05 -0.01 0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 -0.01 -0.01 0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 0.00 0.00 0.03 0.14 0.08 0.04 0.34 -0.01 0.43 8 1 0.00 0.02 0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 9 1 -0.05 -0.01 0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 10 1 0.00 0.03 0.05 0.23 0.09 0.38 0.11 0.00 0.04 11 8 0.23 0.06 0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 12 16 0.12 -0.04 0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 13 8 0.02 0.05 0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 14 6 -0.31 -0.10 -0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 15 1 -0.39 -0.14 -0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 16 1 0.02 -0.04 0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 17 6 -0.20 0.08 -0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 18 1 0.04 -0.06 0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 19 1 -0.14 0.06 -0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7894 158.3261 218.2765 Red. masses -- 5.0019 13.1286 5.5493 Frc consts -- 0.0342 0.1939 0.1558 IR Inten -- 3.9421 6.9568 38.8098 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 -0.05 -0.05 0.08 0.02 0.01 -0.06 2 6 0.13 -0.02 0.16 -0.07 -0.05 0.03 0.03 -0.05 -0.09 3 6 0.03 -0.08 0.08 -0.10 -0.04 -0.05 0.05 -0.10 0.06 4 6 -0.06 -0.06 0.06 -0.11 -0.03 -0.01 -0.09 -0.09 -0.07 5 6 -0.17 0.01 -0.11 -0.11 -0.04 -0.02 -0.06 -0.03 0.03 6 6 -0.14 0.07 -0.16 -0.09 -0.05 0.04 0.03 0.02 0.10 7 1 0.11 0.09 0.08 0.00 -0.05 0.16 0.01 0.05 -0.16 8 1 0.27 -0.04 0.32 -0.07 -0.05 0.05 0.02 -0.06 -0.21 9 1 -0.29 0.02 -0.22 -0.12 -0.04 -0.06 -0.09 -0.02 0.07 10 1 -0.24 0.12 -0.33 -0.08 -0.04 0.04 0.08 0.08 0.25 11 8 0.16 -0.04 -0.10 -0.12 0.22 -0.12 -0.04 0.13 -0.09 12 16 0.03 0.01 -0.06 0.11 0.14 -0.18 0.01 0.13 0.06 13 8 -0.03 0.25 0.04 0.47 -0.23 0.49 0.04 0.00 -0.08 14 6 -0.07 -0.10 0.12 -0.07 -0.03 0.05 -0.18 -0.11 -0.22 15 1 -0.11 -0.08 0.17 -0.04 -0.01 0.14 -0.22 -0.13 -0.33 16 1 -0.06 -0.16 0.12 -0.11 -0.06 0.00 -0.12 -0.06 -0.13 17 6 0.03 -0.14 0.02 -0.11 -0.04 -0.13 0.18 -0.13 0.32 18 1 -0.06 -0.17 -0.05 -0.17 -0.08 -0.15 0.15 -0.08 0.22 19 1 0.07 -0.15 -0.02 -0.16 -0.04 -0.20 0.17 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2944 291.7587 303.9897 Red. masses -- 3.7026 10.5576 10.8765 Frc consts -- 0.1249 0.5295 0.5922 IR Inten -- 8.3001 42.1631 109.5404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 2 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 3 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 4 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 5 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 6 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 7 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 8 1 0.22 0.00 0.38 -0.04 0.00 -0.04 -0.10 0.03 -0.16 9 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 10 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 11 8 -0.05 0.03 -0.01 -0.26 0.00 0.39 0.46 -0.19 0.20 12 16 -0.08 0.04 -0.04 0.08 -0.16 -0.30 -0.25 0.13 -0.21 13 8 -0.02 -0.06 0.02 0.00 0.31 0.11 0.01 -0.22 0.09 14 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 15 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 16 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.14 0.24 17 6 0.00 0.00 -0.08 0.09 0.06 0.19 0.05 0.12 0.18 18 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 19 1 0.00 0.00 -0.16 0.11 0.08 0.43 -0.03 0.15 0.34 10 11 12 A A A Frequencies -- 348.0408 419.6471 436.5640 Red. masses -- 2.7378 2.6537 2.5806 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6153 4.4550 8.3249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 -0.03 0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 -0.05 0.01 0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 -0.06 0.02 0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 -0.02 0.01 0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.12 7 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 8 1 -0.04 0.03 -0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 9 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 10 1 -0.01 0.01 0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 11 8 0.05 -0.04 0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 12 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 13 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 14 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 15 1 0.29 0.14 -0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 16 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 17 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 18 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 19 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2690 489.3964 558.2150 Red. masses -- 2.8237 4.8021 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6075 0.5116 1.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 8 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 9 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 10 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 11 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 12 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 13 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 15 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 16 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 17 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 18 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5867 712.6866 747.4852 Red. masses -- 1.4249 1.7221 1.1258 Frc consts -- 0.4203 0.5154 0.3706 IR Inten -- 21.3567 0.7340 7.5404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.05 0.01 -0.10 0.07 -0.01 0.16 -0.03 0.00 -0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.13 0.02 0.01 0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 0.01 0.00 0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 0.01 7 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 -0.05 0.00 -0.09 8 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 -0.04 0.01 -0.08 9 1 -0.17 0.00 -0.37 0.04 0.00 0.09 -0.05 0.00 -0.10 10 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 -0.05 -0.01 -0.10 11 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 0.01 15 1 0.31 0.08 0.43 0.23 0.11 0.45 -0.15 -0.05 -0.24 16 1 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 0.13 0.04 0.18 17 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 -0.04 -0.04 18 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 -0.29 0.19 -0.47 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 0.28 -0.09 0.62 19 20 21 A A A Frequencies -- 813.7866 822.3776 855.4573 Red. masses -- 1.2853 5.2332 2.8850 Frc consts -- 0.5015 2.0852 1.2439 IR Inten -- 51.6849 5.3716 28.6863 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 -0.04 0.04 0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 -0.06 0.14 0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 0.07 0.11 -0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 0.01 -0.13 -0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 -0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 -0.05 -0.01 0.02 7 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 -0.12 -0.05 0.04 8 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 -0.17 0.16 0.04 9 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 -0.18 -0.08 0.14 10 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 -0.08 0.11 0.05 11 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 0.12 -0.03 12 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 14 6 0.02 0.01 0.01 -0.11 0.10 0.07 0.07 -0.12 -0.01 15 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 0.50 -0.13 0.03 16 1 0.15 -0.02 0.17 -0.09 0.25 0.12 0.13 0.14 0.11 17 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 0.11 0.09 -0.04 18 1 0.15 -0.08 0.24 0.34 0.16 0.01 0.10 -0.18 0.15 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 0.56 -0.04 0.05 22 23 24 A A A Frequencies -- 893.3295 897.8401 945.4825 Red. masses -- 4.4596 1.5999 1.5381 Frc consts -- 2.0969 0.7599 0.8101 IR Inten -- 84.3549 16.2553 6.2986 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 0.03 -0.02 0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 0.02 -0.10 -0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 -0.03 0.02 -0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 -0.02 0.00 0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 0.03 0.04 -0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 0.04 0.02 0.00 7 1 0.08 0.06 -0.08 0.20 0.03 0.33 0.02 0.06 -0.18 8 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 0.08 -0.09 0.02 9 1 0.25 0.07 0.09 -0.22 0.00 -0.42 0.10 0.04 0.12 10 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 0.01 -0.03 -0.11 11 8 0.10 0.29 -0.03 0.02 0.05 -0.01 -0.01 -0.02 0.00 12 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 13 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 0.01 0.01 0.00 14 6 -0.06 0.11 0.02 0.00 0.03 0.00 -0.06 -0.04 0.06 15 1 0.05 0.17 0.30 -0.03 0.06 0.10 0.24 -0.12 -0.20 16 1 0.05 0.10 0.16 0.08 -0.04 0.08 -0.17 0.38 -0.02 17 6 -0.10 -0.08 0.04 -0.02 0.01 0.00 -0.05 0.11 0.05 18 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 -0.46 -0.40 0.05 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 0.42 -0.05 -0.18 25 26 27 A A A Frequencies -- 955.6379 962.5818 985.6934 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0086 1.4694 3.7745 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 0.04 -0.08 0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 -0.03 0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 0.03 0.01 0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 -0.03 -0.08 0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 -0.03 0.02 -0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.10 0.11 0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 8 1 -0.04 -0.08 -0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 9 1 -0.21 -0.06 -0.16 0.23 -0.03 0.55 0.13 -0.01 0.28 10 1 0.10 0.15 0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 11 8 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 14 6 0.06 0.06 -0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 15 1 -0.34 0.14 0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 16 1 0.21 -0.45 0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 17 6 -0.02 0.08 0.03 0.00 0.01 0.00 -0.01 0.01 0.00 18 1 -0.26 -0.27 0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 19 1 0.31 -0.04 -0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5261 1058.0250 1106.3748 Red. masses -- 1.3832 1.2669 1.7929 Frc consts -- 0.8824 0.8356 1.2930 IR Inten -- 122.5244 19.8577 4.0102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 0.01 0.01 0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 -0.02 0.00 -0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 -0.01 -0.02 0.03 0.00 0.01 0.00 0.07 0.29 -0.03 8 1 -0.07 0.02 -0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 9 1 -0.04 -0.01 -0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 10 1 -0.01 0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 11 8 0.03 0.05 0.01 0.02 0.03 0.02 0.00 0.00 0.00 12 16 0.03 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 13 8 -0.07 -0.03 0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 14 6 0.01 -0.02 0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 15 1 -0.06 -0.04 -0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 16 1 -0.07 -0.02 -0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 17 6 0.08 -0.01 0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 18 1 -0.43 0.20 -0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 19 1 -0.31 0.08 -0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9220 1178.5336 1194.4467 Red. masses -- 1.3700 11.5472 1.0587 Frc consts -- 1.0992 9.4495 0.8900 IR Inten -- 11.9859 266.7797 1.8191 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 8 1 -0.29 0.02 0.15 -0.11 0.02 0.07 0.24 -0.08 -0.12 9 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 10 1 -0.13 0.53 0.07 -0.05 0.21 0.02 -0.14 0.63 0.08 11 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 12 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 13 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 14 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 15 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 0.00 -0.01 16 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 17 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 18 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.4466 1301.9304 1322.5803 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0053 27.1049 23.0376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 0.03 -0.02 -0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 0.05 0.03 -0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 0.03 0.04 -0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 -0.03 -0.03 0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.06 0.01 7 1 0.05 0.05 -0.03 -0.13 -0.15 0.06 0.08 0.14 -0.04 8 1 0.60 -0.19 -0.30 -0.06 0.01 0.03 -0.07 0.05 0.04 9 1 -0.57 0.11 0.29 -0.12 0.00 0.06 -0.21 0.05 0.11 10 1 -0.03 0.08 0.02 0.02 -0.16 -0.01 -0.08 0.23 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 15 1 0.10 -0.04 -0.03 0.15 -0.04 -0.09 -0.52 0.14 0.33 16 1 -0.01 0.08 0.01 0.01 -0.09 -0.01 -0.12 0.61 -0.01 17 6 -0.01 -0.03 0.00 0.03 0.00 -0.01 0.02 0.02 0.00 18 1 0.11 0.13 -0.01 -0.33 -0.51 0.10 -0.11 -0.16 0.02 19 1 -0.05 -0.01 0.00 -0.57 0.16 0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6757 1382.1753 1448.1036 Red. masses -- 1.9051 1.9547 6.5209 Frc consts -- 2.0750 2.2002 8.0567 IR Inten -- 7.1992 14.5424 16.7425 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 8 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 9 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 10 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 11 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 15 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 16 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 17 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 18 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.6770 1651.0480 1658.7854 Red. masses -- 8.3346 9.6259 9.8553 Frc consts -- 12.1455 15.4601 15.9772 IR Inten -- 140.3364 98.5036 18.0825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 8 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 9 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 10 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 11 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 12 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 15 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 16 1 0.22 0.06 0.05 0.19 0.06 -0.08 0.06 0.02 -0.03 17 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 18 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2642 2707.7590 2709.9325 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7332 IR Inten -- 48.6874 34.7918 63.6373 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.27 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 8 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 0.01 0.05 -0.01 9 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 10 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 -0.01 -0.01 0.01 15 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 0.09 -0.02 16 1 0.01 -0.01 0.01 0.59 0.08 -0.49 0.08 0.01 -0.07 17 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.03 0.07 0.04 18 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 0.49 -0.40 -0.53 19 1 0.00 -0.02 0.00 0.02 0.08 0.00 -0.16 -0.52 0.03 46 47 48 A A A Frequencies -- 2743.8972 2746.8365 2756.4944 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5758 50.1885 71.7798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 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 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 8 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 9 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 10 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 16 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2158 2765.5635 2775.9979 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7462 4.8426 4.7895 IR Inten -- 225.1445 209.5601 111.9451 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 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 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 8 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 9 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 10 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 15 1 0.07 0.70 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 16 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 17 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 18 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 19 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.344062612.317843048.88986 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99999 0.00492 Z 0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01120 0.69086 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.0 (Joules/Mol) 82.76769 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.13 155.08 227.80 314.05 (Kelvin) 344.29 419.78 437.37 500.75 603.78 628.12 644.96 704.13 803.15 1018.06 1025.40 1075.46 1170.86 1183.22 1230.81 1285.30 1291.79 1360.34 1374.95 1384.94 1418.19 1497.08 1522.26 1591.82 1678.94 1695.64 1718.54 1829.33 1873.19 1902.90 1956.27 1988.64 2083.50 2262.73 2375.49 2386.62 2495.22 3895.86 3898.98 3947.85 3952.08 3965.98 3972.77 3979.02 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.866 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857062D-44 -44.066988 -101.467989 Total V=0 0.400018D+17 16.602080 38.227702 Vib (Bot) 0.104614D-57 -57.980411 -133.504831 Vib (Bot) 1 0.312115D+01 0.494315 1.138201 Vib (Bot) 2 0.213925D+01 0.330262 0.760456 Vib (Bot) 3 0.190100D+01 0.278981 0.642378 Vib (Bot) 4 0.127755D+01 0.106377 0.244942 Vib (Bot) 5 0.906860D+00 -0.042460 -0.097767 Vib (Bot) 6 0.819676D+00 -0.086358 -0.198846 Vib (Bot) 7 0.654820D+00 -0.183878 -0.423394 Vib (Bot) 8 0.624191D+00 -0.204683 -0.471299 Vib (Bot) 9 0.530782D+00 -0.275084 -0.633404 Vib (Bot) 10 0.418534D+00 -0.378269 -0.870996 Vib (Bot) 11 0.397062D+00 -0.401142 -0.923663 Vib (Bot) 12 0.383091D+00 -0.416698 -0.959482 Vib (Bot) 13 0.338975D+00 -0.469832 -1.081828 Vib (Bot) 14 0.278911D+00 -0.554534 -1.276861 Vib (V=0) 0.488266D+03 2.688656 6.190860 Vib (V=0) 1 0.366095D+01 0.563593 1.297721 Vib (V=0) 2 0.269691D+01 0.430866 0.992105 Vib (V=0) 3 0.246565D+01 0.391932 0.902456 Vib (V=0) 4 0.187191D+01 0.272284 0.626958 Vib (V=0) 5 0.153556D+01 0.186268 0.428898 Vib (V=0) 6 0.146014D+01 0.164394 0.378532 Vib (V=0) 7 0.132389D+01 0.121851 0.280572 Vib (V=0) 8 0.129976D+01 0.113863 0.262179 Vib (V=0) 9 0.122920D+01 0.089622 0.206362 Vib (V=0) 10 0.115205D+01 0.061472 0.141544 Vib (V=0) 11 0.113848D+01 0.056326 0.129695 Vib (V=0) 12 0.112989D+01 0.053035 0.122119 Vib (V=0) 13 0.110407D+01 0.042998 0.099006 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956995D+06 5.980910 13.771554 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000068 -0.000000137 -0.000000023 2 6 0.000001016 -0.000000316 0.000000702 3 6 -0.000003747 0.000000112 -0.000003169 4 6 0.000001517 0.000002049 -0.000001677 5 6 -0.000000388 -0.000000004 -0.000000543 6 6 0.000000494 0.000000020 0.000000724 7 1 0.000000028 -0.000000008 0.000000093 8 1 -0.000000178 -0.000000003 -0.000000352 9 1 -0.000000475 -0.000000003 -0.000001003 10 1 -0.000000050 0.000000020 -0.000000050 11 8 0.000013396 -0.000000810 0.000000426 12 16 -0.000003884 -0.000001647 0.000000837 13 8 0.000003960 -0.000001054 0.000005109 14 6 -0.000005689 -0.000003385 0.000000341 15 1 -0.000001230 0.000000380 0.000001157 16 1 -0.000000495 0.000000549 0.000002199 17 6 -0.000000686 0.000002204 -0.000000673 18 1 -0.000001940 -0.000000032 -0.000003394 19 1 -0.000001580 0.000002066 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013396 RMS 0.000002513 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 0.000025529 RMS 0.000005549 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 --- -0.04663 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02520 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03492 0.06192 0.07601 0.07985 0.08864 Eigenvalues --- 0.09862 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19370 0.22336 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27210 0.27428 0.27738 0.28040 Eigenvalues --- 0.30875 0.40266 0.41084 0.43439 0.45177 Eigenvalues --- 0.49210 0.62196 0.64061 0.67294 0.70976 Eigenvalues --- 0.92273 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.69496 -0.31190 0.28434 -0.25501 0.24062 R15 R13 A21 R7 R9 1 -0.16515 0.16038 -0.14717 0.12465 0.11192 Angle between quadratic step and forces= 80.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016610 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 0.00000 0.00000 0.00003 0.00003 2.75785 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58996 -0.00001 0.00000 -0.00003 -0.00003 2.58993 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74755 0.00000 0.00000 -0.00002 -0.00002 2.74753 R14 3.92576 -0.00001 0.00000 0.00026 0.00026 3.92602 R15 4.17079 0.00000 0.00000 0.00033 0.00033 4.17111 R16 2.69827 0.00000 0.00000 0.00001 0.00001 2.69828 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R19 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R20 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00001 0.00001 2.10303 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11017 -0.00002 0.00000 -0.00001 -0.00001 2.11016 A12 2.10297 0.00001 0.00000 0.00002 0.00002 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12827 -0.00002 0.00000 -0.00004 -0.00004 2.12823 A20 1.87646 -0.00001 0.00000 -0.00022 -0.00022 1.87624 A21 2.24699 0.00000 0.00000 -0.00002 -0.00002 2.24697 A22 1.67323 -0.00003 0.00000 -0.00019 -0.00019 1.67305 A23 2.13119 0.00000 0.00000 0.00003 0.00003 2.13122 A24 2.16436 0.00000 0.00000 0.00001 0.00001 2.16438 A25 1.72896 0.00002 0.00000 0.00007 0.00007 1.72903 A26 1.97825 0.00000 0.00000 -0.00003 -0.00003 1.97823 A27 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A28 2.12635 0.00000 0.00000 0.00003 0.00003 2.12638 A29 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94797 D1 -0.02011 0.00000 0.00000 -0.00002 -0.00002 -0.02013 D2 -3.14131 0.00000 0.00000 -0.00002 -0.00002 -3.14134 D3 3.12235 0.00000 0.00000 -0.00001 -0.00001 3.12234 D4 0.00114 0.00000 0.00000 -0.00002 -0.00002 0.00113 D5 0.00483 0.00000 0.00000 0.00001 0.00001 0.00484 D6 -3.13484 0.00000 0.00000 0.00003 0.00003 -3.13481 D7 -3.13759 0.00000 0.00000 0.00000 0.00000 -3.13759 D8 0.00592 0.00000 0.00000 0.00002 0.00002 0.00595 D9 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D10 3.02976 0.00000 0.00000 0.00006 0.00006 3.02983 D11 3.13210 0.00000 0.00000 0.00000 0.00000 3.13211 D12 -0.13136 0.00000 0.00000 0.00007 0.00007 -0.13130 D13 0.01404 0.00000 0.00000 0.00003 0.00003 0.01407 D14 3.02246 0.00000 0.00000 0.00003 0.00003 3.02249 D15 -3.00423 0.00001 0.00000 -0.00004 -0.00004 -3.00427 D16 0.00418 0.00000 0.00000 -0.00003 -0.00003 0.00415 D17 2.77215 0.00000 0.00000 0.00010 0.00010 2.77225 D18 0.03363 0.00000 0.00000 -0.00004 -0.00004 0.03359 D19 -0.49639 0.00000 0.00000 0.00017 0.00017 -0.49622 D20 3.04827 0.00000 0.00000 0.00002 0.00002 3.04830 D21 -0.02949 0.00000 0.00000 -0.00004 -0.00004 -0.02953 D22 3.12328 0.00000 0.00000 -0.00006 -0.00006 3.12322 D23 -3.03848 0.00000 0.00000 -0.00004 -0.00004 -3.03852 D24 0.11430 0.00000 0.00000 -0.00007 -0.00007 0.11423 D25 -1.07877 0.00001 0.00000 -0.00012 -0.00012 -1.07889 D26 -2.90372 0.00001 0.00000 -0.00008 -0.00008 -2.90380 D27 0.39446 0.00000 0.00000 -0.00018 -0.00018 0.39428 D28 1.92654 0.00001 0.00000 -0.00011 -0.00011 1.92643 D29 0.10159 0.00001 0.00000 -0.00007 -0.00007 0.10151 D30 -2.88342 0.00000 0.00000 -0.00017 -0.00017 -2.88359 D31 0.02041 0.00000 0.00000 0.00002 0.00002 0.02043 D32 -3.12319 0.00000 0.00000 0.00000 0.00000 -3.12319 D33 -3.13284 0.00000 0.00000 0.00004 0.00004 -3.13280 D34 0.00675 0.00000 0.00000 0.00002 0.00002 0.00677 D35 1.82121 -0.00001 0.00000 -0.00080 -0.00080 1.82042 D36 1.33246 -0.00001 0.00000 -0.00060 -0.00060 1.33185 D37 0.98790 0.00000 0.00000 0.00056 0.00056 0.98845 D38 -3.13316 0.00000 0.00000 0.00055 0.00055 -3.13261 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000978 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-6.110148D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0774 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2071 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8242 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6462 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5124 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4939 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6115 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1583 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.904 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4913 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3089 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8776 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.9411 -DE/DX = 0.0 ! ! A20 A(12,11,16) 107.5135 -DE/DX = 0.0 ! ! A21 A(11,12,13) 128.7431 -DE/DX = 0.0 ! ! A22 A(4,14,11) 95.8692 -DE/DX = 0.0 ! ! A23 A(4,14,15) 122.1082 -DE/DX = 0.0 ! ! A24 A(4,14,16) 124.0089 -DE/DX = 0.0 ! ! A25 A(11,14,15) 99.0621 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3456 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.992 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.831 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6113 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1519 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.984 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.8976 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0656 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2769 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.6129 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7708 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.3394 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5754 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 173.5926 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.4563 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -7.5265 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8046 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 173.1739 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -172.1297 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 0.2397 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) 158.8326 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) 1.9269 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) -28.4411 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) 174.6532 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6898 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.9507 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) -174.0919 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) 6.5487 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) -61.809 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) -166.3711 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) 22.6008 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) 110.3826 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) 5.8205 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) -165.2075 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1692 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.9455 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.4988 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.3865 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) 104.3477 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) 76.3441 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) 56.6023 -DE/DX = 0.0 ! ! 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000003,0.,-0.00000009,0.00000018,0.,0.00000035,0.00000048,0.,0.0000010 0,0.00000005,-0.00000002,0.00000005,-0.00001340,0.00000081,-0.00000043 ,0.00000388,0.00000165,-0.00000084,-0.00000396,0.00000105,-0.00000511, 0.00000569,0.00000338,-0.00000034,0.00000123,-0.00000038,-0.00000116,0 .00000049,-0.00000055,-0.00000220,0.00000069,-0.00000220,0.00000067,0. 00000194,0.00000003,0.00000339,0.00000158,-0.00000207,0.00000070|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 16:39:07 2017.