Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6304. 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 28-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\Transiti on State Optimisation XylyleneSO2.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 -2.7317 -1.11516 -0.46558 C -1.58878 -1.5523 0.11445 C -0.59565 -0.62171 0.64751 C -0.87474 0.80484 0.52267 C -2.10845 1.21027 -0.14001 C -3.00043 0.30113 -0.60076 H -3.47963 -1.81057 -0.84672 H -1.37744 -2.61539 0.22143 H -2.28868 2.28125 -0.23941 H -3.92978 0.60018 -1.07991 O 1.45766 1.19387 -0.52231 S 1.98648 -0.15756 -0.61266 O 3.25233 -0.65947 -0.18803 C 0.06853 1.73895 0.87015 H -0.02648 2.78257 0.59264 H 0.87591 1.55072 1.5689 C 0.60893 -1.08133 1.11188 H 1.23957 -0.51692 1.78875 H 0.85665 -2.13427 1.11773 Add virtual bond connecting atoms C14 and O11 Dist= 3.86D+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) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4479 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4617 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4589 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3704 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4579 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3723 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3544 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.454 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.041 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.1998 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4264 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0841 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8241 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5282 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6477 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6108 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3944 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9849 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4735 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4846 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.675 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2087 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.8263 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4956 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6848 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0236 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.2881 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1723 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9513 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8763 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 122.5575 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 107.8201 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 129.1469 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 96.505 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 122.0229 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 123.8408 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 98.1697 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.414 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.2641 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.9792 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.7358 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1437 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9655 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8936 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0718 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3027 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6034 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7332 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3608 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.4905 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.6514 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.362 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.4771 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.9315 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.1088 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 172.1428 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.0345 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -159.8598 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -1.1576 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 27.2716 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -174.0262 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.7889 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.8813 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 173.9931 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -6.6771 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 62.7236 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.6107 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -23.7743 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -109.275 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.3879 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 164.2272 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1903 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.9074 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.5083 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.394 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -103.7299 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) -75.535 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) -56.731 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 179.5214 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 -2.731699 -1.115158 -0.465577 2 6 0 -1.588782 -1.552298 0.114445 3 6 0 -0.595647 -0.621714 0.647512 4 6 0 -0.874739 0.804836 0.522668 5 6 0 -2.108451 1.210268 -0.140013 6 6 0 -3.000427 0.301128 -0.600760 7 1 0 -3.479633 -1.810567 -0.846719 8 1 0 -1.377443 -2.615385 0.221432 9 1 0 -2.288676 2.281245 -0.239408 10 1 0 -3.929784 0.600175 -1.079912 11 8 0 1.457658 1.193869 -0.522312 12 16 0 1.986477 -0.157556 -0.612656 13 8 0 3.252332 -0.659467 -0.188031 14 6 0 0.068533 1.738951 0.870149 15 1 0 -0.026477 2.782573 0.592640 16 1 0 0.875913 1.550723 1.568901 17 6 0 0.608932 -1.081328 1.111881 18 1 0 1.239573 -0.516915 1.788754 19 1 0 0.856651 -2.134272 1.117725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354170 0.000000 3 C 2.458693 1.461665 0.000000 4 C 2.848035 2.496514 1.458946 0.000000 5 C 2.429411 2.822512 2.502984 1.457932 0.000000 6 C 1.447880 2.437098 2.862305 2.456494 1.354417 7 H 1.090077 2.136787 3.458825 3.937134 3.391905 8 H 2.134636 1.089158 2.183454 3.470067 3.911603 9 H 3.432634 3.912942 3.475650 2.181688 1.090574 10 H 2.180638 3.397046 3.948858 3.455930 2.138429 11 O 4.783883 4.150625 2.980082 2.585228 3.586580 12 S 4.816619 3.905952 2.910469 3.225169 4.343129 13 O 6.007771 4.932041 3.937829 4.436439 5.677694 14 C 4.215614 3.761662 2.462406 1.372252 2.457477 15 H 4.861106 4.632556 3.451976 2.153111 2.709897 16 H 4.925534 4.221244 2.780994 2.171574 3.455825 17 C 3.694500 2.458991 1.370363 2.471046 3.768663 18 H 4.605530 3.446001 2.163666 2.796483 4.232324 19 H 4.052369 2.706549 2.148977 3.462681 4.643241 6 7 8 9 10 6 C 0.000000 7 H 2.179310 0.000000 8 H 3.437459 2.491562 0.000000 9 H 2.134954 4.304664 5.001970 0.000000 10 H 1.087529 2.463472 4.306712 2.495131 0.000000 11 O 4.547270 5.788672 4.806388 3.911194 5.448662 12 S 5.007968 5.715382 4.248833 4.935990 5.982861 13 O 6.339565 6.861359 5.042627 6.273213 7.346083 14 C 3.694513 5.304356 4.633781 2.661134 4.591959 15 H 4.052919 5.923932 5.576814 2.461946 4.774526 16 H 4.614643 6.008683 4.924403 3.717293 5.569064 17 C 4.227505 4.591761 2.663065 4.639937 5.313318 18 H 4.935238 5.557892 3.702546 4.938794 6.016593 19 H 4.874568 4.771497 2.454789 5.588531 5.934372 11 12 13 14 15 11 O 0.000000 12 S 1.454016 0.000000 13 O 2.601433 1.426398 0.000000 14 C 2.041012 3.077980 4.124164 0.000000 15 H 2.443308 3.761526 4.817434 1.084060 0.000000 16 H 2.199760 2.985090 3.690409 1.084226 1.812415 17 C 2.927020 2.392700 2.975786 2.881742 3.950074 18 H 2.883638 2.540428 2.824748 2.702610 3.730977 19 H 3.758650 2.859743 3.101505 3.960338 5.023046 16 17 18 19 16 H 0.000000 17 C 2.684742 0.000000 18 H 2.110855 1.083710 0.000000 19 H 3.712562 1.081707 1.792415 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 -2.731699 -1.115158 -0.465577 2 6 0 -1.588782 -1.552298 0.114445 3 6 0 -0.595647 -0.621714 0.647512 4 6 0 -0.874739 0.804836 0.522668 5 6 0 -2.108451 1.210268 -0.140013 6 6 0 -3.000427 0.301128 -0.600760 7 1 0 -3.479633 -1.810567 -0.846719 8 1 0 -1.377443 -2.615385 0.221432 9 1 0 -2.288676 2.281245 -0.239408 10 1 0 -3.929784 0.600175 -1.079912 11 8 0 1.457658 1.193869 -0.522312 12 16 0 1.986477 -0.157556 -0.612656 13 8 0 3.252332 -0.659467 -0.188031 14 6 0 0.068533 1.738951 0.870149 15 1 0 -0.026477 2.782573 0.592640 16 1 0 0.875913 1.550723 1.568901 17 6 0 0.608932 -1.081328 1.111881 18 1 0 1.239573 -0.516915 1.788754 19 1 0 0.856651 -2.134272 1.117725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039151 0.6905110 0.5924428 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 337.2908654815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.361106183453E-02 A.U. after 22 cycles NFock= 21 Conv=0.68D-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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=7.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=8.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.24D-04 Max=5.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.35D-05 Max=7.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.80D-05 Max=2.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.58D-06 Max=9.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.63D-07 Max=5.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.51D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.19D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=4.56D-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 -- -1.17059 -1.10109 -1.08311 -1.01729 -0.99105 Alpha occ. eigenvalues -- -0.90454 -0.84759 -0.77476 -0.74883 -0.71694 Alpha occ. eigenvalues -- -0.63580 -0.61258 -0.59260 -0.56330 -0.54597 Alpha occ. eigenvalues -- -0.54110 -0.53013 -0.51879 -0.51236 -0.49645 Alpha occ. eigenvalues -- -0.48134 -0.45684 -0.44594 -0.43511 -0.42923 Alpha occ. eigenvalues -- -0.40018 -0.37906 -0.34457 -0.31184 Alpha virt. eigenvalues -- -0.03623 -0.01565 0.02138 0.03129 0.04110 Alpha virt. eigenvalues -- 0.08938 0.10065 0.14009 0.14155 0.15778 Alpha virt. eigenvalues -- 0.16698 0.18103 0.18685 0.19109 0.20456 Alpha virt. eigenvalues -- 0.20647 0.21059 0.21161 0.21373 0.22105 Alpha virt. eigenvalues -- 0.22258 0.22404 0.23603 0.27770 0.28719 Alpha virt. eigenvalues -- 0.29276 0.29864 0.32952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056834 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.258547 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.797272 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149100 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.068546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.222515 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 0.859158 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839997 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857458 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845998 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.630836 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808006 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 6.625824 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.083844 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852629 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853906 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.541486 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823532 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 0.824513 Mulliken charges: 1 1 C -0.056834 2 C -0.258547 3 C 0.202728 4 C -0.149100 5 C -0.068546 6 C -0.222515 7 H 0.140842 8 H 0.160003 9 H 0.142542 10 H 0.154002 11 O -0.630836 12 S 1.191994 13 O -0.625824 14 C -0.083844 15 H 0.147371 16 H 0.146094 17 C -0.541486 18 H 0.176468 19 H 0.175487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084009 2 C -0.098544 3 C 0.202728 4 C -0.149100 5 C 0.073996 6 C -0.068513 11 O -0.630836 12 S 1.191994 13 O -0.625824 14 C 0.209620 17 C -0.189530 APT charges: 1 1 C -0.056834 2 C -0.258547 3 C 0.202728 4 C -0.149100 5 C -0.068546 6 C -0.222515 7 H 0.140842 8 H 0.160003 9 H 0.142542 10 H 0.154002 11 O -0.630836 12 S 1.191994 13 O -0.625824 14 C -0.083844 15 H 0.147371 16 H 0.146094 17 C -0.541486 18 H 0.176468 19 H 0.175487 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084009 2 C -0.098544 3 C 0.202728 4 C -0.149100 5 C 0.073996 6 C -0.068513 11 O -0.630836 12 S 1.191994 13 O -0.625824 14 C 0.209620 17 C -0.189530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5685 Y= 0.6500 Z= -0.4895 Tot= 2.6943 N-N= 3.372908654815D+02 E-N=-6.031006815390D+02 KE=-3.431028698094D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.201 -15.400 106.689 18.746 -1.687 38.215 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 0.000015703 -0.000019376 0.000018598 2 6 -0.000019172 0.000007356 -0.000012874 3 6 -0.000007044 -0.000026326 0.000005618 4 6 -0.000035466 0.000035215 -0.000023349 5 6 -0.000004929 -0.000040284 -0.000004197 6 6 0.000005966 0.000024283 -0.000000685 7 1 -0.000000836 0.000003481 -0.000008733 8 1 0.000001564 0.000006031 0.000001634 9 1 0.000002526 0.000005827 0.000001641 10 1 -0.000006644 -0.000004387 0.000003199 11 8 0.000643735 -0.000253461 -0.000638343 12 16 -0.001141653 -0.000774691 0.001474973 13 8 -0.000026000 0.000012654 -0.000012588 14 6 -0.000625902 0.000269370 0.000641355 15 1 0.000007777 -0.000008285 0.000001575 16 1 0.000019078 0.000005656 0.000002345 17 6 0.001154132 0.000742861 -0.001469155 18 1 0.000009911 0.000000933 0.000009409 19 1 0.000007254 0.000013145 0.000009578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474973 RMS 0.000416608 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 0.004445417 RMS 0.001010099 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 --- -0.05575 0.00610 0.00741 0.00872 0.01094 Eigenvalues --- 0.01570 0.01699 0.01958 0.02272 0.02294 Eigenvalues --- 0.02461 0.02621 0.02815 0.03042 0.03273 Eigenvalues --- 0.03564 0.06052 0.07451 0.07901 0.08854 Eigenvalues --- 0.09602 0.10340 0.10736 0.10944 0.11156 Eigenvalues --- 0.11210 0.13624 0.14809 0.14977 0.16372 Eigenvalues --- 0.18760 0.21584 0.25070 0.26242 0.26426 Eigenvalues --- 0.26618 0.27184 0.27450 0.27704 0.28049 Eigenvalues --- 0.29695 0.40213 0.40930 0.42854 0.45010 Eigenvalues --- 0.49013 0.60111 0.64036 0.67475 0.70823 Eigenvalues --- 0.84903 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.67880 0.31204 -0.28250 0.25258 -0.23529 R13 R15 A21 R7 R9 1 0.17568 -0.16104 -0.15339 0.13105 0.12128 RFO step: Lambda0=1.009933724D-04 Lambda=-3.42484016D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01755255 RMS(Int)= 0.00014310 Iteration 2 RMS(Cart)= 0.00020120 RMS(Int)= 0.00003870 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 0.00012 0.00000 0.00010 0.00010 2.55911 R2 2.73610 0.00025 0.00000 0.00033 0.00033 2.73642 R3 2.05995 0.00000 0.00000 0.00016 0.00016 2.06011 R4 2.76215 -0.00009 0.00000 -0.00096 -0.00096 2.76119 R5 2.05821 -0.00001 0.00000 0.00020 0.00020 2.05841 R6 2.75701 -0.00086 0.00000 0.00107 0.00107 2.75808 R7 2.58961 0.00028 0.00000 0.00265 0.00265 2.59226 R8 2.75509 -0.00014 0.00000 0.00169 0.00169 2.75678 R9 2.59318 -0.00091 0.00000 -0.00367 -0.00367 2.58951 R10 2.55948 0.00009 0.00000 -0.00055 -0.00055 2.55892 R11 2.06089 0.00001 0.00000 0.00013 0.00013 2.06101 R12 2.05513 0.00000 0.00000 0.00028 0.00028 2.05541 R13 2.74769 0.00019 0.00000 -0.00052 -0.00052 2.74717 R14 3.85695 -0.00050 0.00000 0.07214 0.07215 3.92910 R15 4.15694 0.00001 0.00000 0.01406 0.01404 4.17098 R16 2.69550 -0.00003 0.00000 0.00277 0.00277 2.69827 R17 2.04858 -0.00001 0.00000 -0.00065 -0.00065 2.04793 R18 2.04889 -0.00028 0.00000 -0.00068 -0.00066 2.04823 R19 2.04791 0.00001 0.00000 0.00259 0.00259 2.05050 R20 2.04413 -0.00001 0.00000 0.00162 0.00162 2.04575 A1 2.10878 0.00004 0.00000 0.00001 0.00001 2.10878 A2 2.12107 -0.00002 0.00000 0.00006 0.00006 2.12112 A3 2.05334 -0.00003 0.00000 -0.00006 -0.00006 2.05328 A4 2.12251 -0.00026 0.00000 0.00002 0.00002 2.12253 A5 2.11873 0.00014 0.00000 -0.00026 -0.00026 2.11847 A6 2.04177 0.00012 0.00000 0.00024 0.00024 2.04202 A7 2.05030 0.00014 0.00000 0.00066 0.00066 2.05096 A8 2.10285 0.00097 0.00000 0.00010 0.00010 2.10296 A9 2.12363 -0.00118 0.00000 -0.00105 -0.00105 2.12257 A10 2.06313 0.00044 0.00000 -0.00099 -0.00099 2.06214 A11 2.10882 -0.00256 0.00000 0.00154 0.00154 2.11035 A12 2.10305 0.00205 0.00000 -0.00016 -0.00016 2.10288 A13 2.12380 -0.00037 0.00000 0.00011 0.00011 2.12391 A14 2.04245 0.00018 0.00000 -0.00051 -0.00051 2.04194 A15 2.11688 0.00019 0.00000 0.00040 0.00040 2.11728 A16 2.09740 0.00000 0.00000 0.00022 0.00022 2.09762 A17 2.05864 -0.00001 0.00000 -0.00026 -0.00026 2.05838 A18 2.12714 0.00001 0.00000 0.00004 0.00004 2.12719 A19 2.13903 -0.00338 0.00000 -0.01069 -0.01080 2.12823 A20 1.88181 -0.00240 0.00000 -0.00515 -0.00502 1.87680 A21 2.25404 0.00000 0.00000 -0.00690 -0.00690 2.24714 A22 1.68433 -0.00445 0.00000 -0.01222 -0.01221 1.67212 A23 2.12970 0.00057 0.00000 0.00169 0.00164 2.13134 A24 2.16143 0.00032 0.00000 0.00342 0.00327 2.16470 A25 1.71338 0.00337 0.00000 0.01579 0.01580 1.72919 A26 1.97945 -0.00069 0.00000 -0.00123 -0.00134 1.97811 A27 2.15137 0.00000 0.00000 -0.00458 -0.00470 2.14666 A28 2.12894 0.00001 0.00000 -0.00231 -0.00244 2.12650 A29 1.95016 -0.00001 0.00000 -0.00200 -0.00214 1.94802 D1 0.01996 0.00022 0.00000 0.00017 0.00017 0.02014 D2 3.14099 0.00042 0.00000 0.00031 0.00031 3.14131 D3 -3.12228 -0.00005 0.00000 -0.00003 -0.00003 -3.12232 D4 -0.00125 0.00015 0.00000 0.00010 0.00010 -0.00115 D5 -0.00528 -0.00017 0.00000 0.00040 0.00040 -0.00488 D6 3.13467 -0.00021 0.00000 0.00010 0.00010 3.13477 D7 3.13694 0.00008 0.00000 0.00060 0.00060 3.13754 D8 -0.00630 0.00004 0.00000 0.00030 0.00030 -0.00600 D9 -0.00856 0.00012 0.00000 -0.00146 -0.00146 -0.01003 D10 -3.03079 0.00086 0.00000 0.00127 0.00128 -3.02951 D11 -3.13046 -0.00007 0.00000 -0.00159 -0.00159 -3.13205 D12 0.13050 0.00067 0.00000 0.00115 0.00115 0.13165 D13 -0.01626 -0.00050 0.00000 0.00217 0.00217 -0.01409 D14 -3.02132 -0.00013 0.00000 -0.00103 -0.00103 -3.02235 D15 3.00446 -0.00109 0.00000 -0.00052 -0.00052 3.00394 D16 -0.00060 -0.00071 0.00000 -0.00371 -0.00371 -0.00432 D17 -2.79008 -0.00033 0.00000 0.01772 0.01770 -2.77238 D18 -0.02020 -0.00034 0.00000 -0.01295 -0.01293 -0.03314 D19 0.47598 0.00033 0.00000 0.02045 0.02043 0.49641 D20 -3.03733 0.00033 0.00000 -0.01022 -0.01020 -3.04753 D21 0.03122 0.00057 0.00000 -0.00171 -0.00171 0.02952 D22 -3.12207 0.00037 0.00000 -0.00117 -0.00117 -3.12323 D23 3.03675 -0.00018 0.00000 0.00162 0.00162 3.03837 D24 -0.11654 -0.00038 0.00000 0.00216 0.00216 -0.11438 D25 1.09473 -0.00291 0.00000 -0.01695 -0.01694 1.07779 D26 2.90790 -0.00166 0.00000 -0.00559 -0.00559 2.90231 D27 -0.41494 -0.00033 0.00000 0.02194 0.02194 -0.39300 D28 -1.90721 -0.00238 0.00000 -0.02016 -0.02016 -1.92736 D29 -0.09404 -0.00114 0.00000 -0.00880 -0.00881 -0.10284 D30 2.86630 0.00019 0.00000 0.01873 0.01873 2.88503 D31 -0.02077 -0.00023 0.00000 0.00039 0.00039 -0.02039 D32 3.12252 -0.00019 0.00000 0.00070 0.00070 3.12323 D33 3.13301 -0.00002 0.00000 -0.00017 -0.00017 3.13284 D34 -0.00688 0.00002 0.00000 0.00015 0.00015 -0.00673 D35 -1.81043 0.00007 0.00000 -0.01121 -0.01119 -1.82162 D36 -1.31833 -0.00008 0.00000 -0.01444 -0.01446 -1.33279 D37 -0.99014 0.00075 0.00000 0.00265 0.00255 -0.98759 D38 3.13324 0.00048 0.00000 0.00025 0.00030 3.13354 Item Value Threshold Converged? Maximum Force 0.004445 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.062587 0.001800 NO RMS Displacement 0.017674 0.001200 NO Predicted change in Energy=-1.219035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727851 -1.114255 -0.468317 2 6 0 -1.580428 -1.547587 0.105751 3 6 0 -0.591762 -0.614243 0.640901 4 6 0 -0.878438 0.812037 0.523747 5 6 0 -2.118022 1.213315 -0.132437 6 6 0 -3.005698 0.301247 -0.594838 7 1 0 -3.472715 -1.812131 -0.851207 8 1 0 -1.362354 -2.610095 0.205815 9 1 0 -2.304873 2.283802 -0.225403 10 1 0 -3.938604 0.596990 -1.069463 11 8 0 1.473230 1.169313 -0.534165 12 16 0 1.982976 -0.190675 -0.597055 13 8 0 3.247713 -0.692053 -0.163637 14 6 0 0.057747 1.749386 0.874012 15 1 0 -0.040337 2.792768 0.598007 16 1 0 0.879414 1.560869 1.555272 17 6 0 0.618913 -1.069186 1.098100 18 1 0 1.238358 -0.507494 1.789610 19 1 0 0.867043 -2.122901 1.106027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354220 0.000000 3 C 2.458303 1.461156 0.000000 4 C 2.848706 2.497066 1.459515 0.000000 5 C 2.429462 2.822822 2.503495 1.458825 0.000000 6 C 1.448052 2.437296 2.862213 2.457107 1.354124 7 H 1.090164 2.136938 3.458499 3.937897 3.391923 8 H 2.134614 1.089262 2.183241 3.470771 3.912022 9 H 3.432886 3.913314 3.476190 2.182209 1.090642 10 H 2.180747 3.397254 3.948896 3.456759 2.138315 11 O 4.782060 4.137133 2.970866 2.603299 3.613919 12 S 4.802235 3.877240 2.888117 3.232541 4.359500 13 O 5.998204 4.910748 3.923634 4.445211 5.694077 14 C 4.214480 3.760835 2.462305 1.370310 2.456478 15 H 4.860515 4.631726 3.451613 2.152027 2.710166 16 H 4.925806 4.220715 2.780565 2.171367 3.457424 17 C 3.695473 2.459821 1.371764 2.472032 3.770258 18 H 4.604043 3.444231 2.163392 2.797212 4.233289 19 H 4.052060 2.705854 2.149535 3.464046 4.644862 6 7 8 9 10 6 C 0.000000 7 H 2.179495 0.000000 8 H 3.437665 2.491518 0.000000 9 H 2.134985 4.304899 5.002452 0.000000 10 H 1.087679 2.463443 4.306831 2.495366 0.000000 11 O 4.562676 5.783761 4.782472 3.951136 5.468276 12 S 5.012870 5.697216 4.205880 4.964555 5.992386 13 O 6.346474 6.847735 5.006805 6.300058 7.356990 14 C 3.693145 5.303296 4.633385 2.660128 4.590853 15 H 4.052644 5.923389 5.576063 2.462757 4.774765 16 H 4.615595 6.009101 4.923769 3.719290 5.570601 17 C 4.228703 4.592731 2.663830 4.641412 5.314643 18 H 4.934741 5.556096 3.700411 4.940252 6.016238 19 H 4.875198 4.770832 2.453151 5.590419 5.935048 11 12 13 14 15 11 O 0.000000 12 S 1.453742 0.000000 13 O 2.598223 1.427862 0.000000 14 C 2.079192 3.103930 4.148882 0.000000 15 H 2.491646 3.797749 4.851324 1.083718 0.000000 16 H 2.207189 2.986347 3.693121 1.083878 1.811042 17 C 2.899142 2.346486 2.940204 2.882616 3.949606 18 H 2.875200 2.520119 2.808334 2.706598 3.734529 19 H 3.727783 2.807007 3.054007 3.962752 5.024462 16 17 18 19 16 H 0.000000 17 C 2.682174 0.000000 18 H 2.112316 1.085079 0.000000 19 H 3.711083 1.082565 1.792959 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 -2.717111 -1.141510 -0.450228 2 6 0 -1.563554 -1.555547 0.125786 3 6 0 -0.583572 -0.605259 0.646907 4 6 0 -0.885909 0.816345 0.513426 5 6 0 -2.131495 1.196352 -0.144054 6 6 0 -3.010528 0.269300 -0.592970 7 1 0 -3.455435 -1.851907 -0.822614 8 1 0 -1.333780 -2.614369 0.237999 9 1 0 -2.330115 2.263574 -0.249353 10 1 0 -3.947832 0.549267 -1.068496 11 8 0 1.458935 1.186087 -0.555294 12 16 0 1.983132 -0.169007 -0.603266 13 8 0 3.254352 -0.651515 -0.167404 14 6 0 0.041057 1.767846 0.849774 15 1 0 -0.068999 2.806713 0.561528 16 1 0 0.866527 1.596384 1.530944 17 6 0 0.633152 -1.041633 1.106142 18 1 0 1.248358 -0.465031 1.789112 19 1 0 0.892639 -2.092451 1.126034 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111780 0.6911561 0.5921227 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 337.3339442660 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\Transition State Optimisation XylyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.007962 -0.000324 -0.003313 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372700234163E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 -0.000023342 0.000030664 -0.000011371 2 6 0.000038910 0.000014476 0.000033042 3 6 -0.000191673 0.000064695 -0.000030851 4 6 -0.000130364 -0.000127779 -0.000031395 5 6 0.000037348 0.000001385 0.000030663 6 6 -0.000012396 -0.000035542 -0.000006525 7 1 0.000000271 -0.000000549 -0.000001076 8 1 -0.000000818 -0.000000098 -0.000000865 9 1 -0.000000452 -0.000000157 -0.000000130 10 1 0.000000833 -0.000000016 -0.000000057 11 8 -0.000022241 0.000136722 -0.000015978 12 16 0.000102422 -0.000032189 -0.000156182 13 8 0.000058908 -0.000012460 0.000015816 14 6 0.000157128 0.000028995 -0.000055853 15 1 -0.000032912 0.000042102 0.000035726 16 1 -0.000011845 -0.000002820 0.000038851 17 6 0.000075835 -0.000054347 0.000022469 18 1 -0.000014076 0.000007520 0.000071316 19 1 -0.000031535 -0.000060602 0.000062397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191673 RMS 0.000059412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547026 RMS 0.000116233 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 --- -0.05790 0.00610 0.00742 0.00871 0.01094 Eigenvalues --- 0.01570 0.01703 0.01951 0.02274 0.02292 Eigenvalues --- 0.02458 0.02670 0.02812 0.03043 0.03257 Eigenvalues --- 0.03563 0.06049 0.07460 0.07919 0.08854 Eigenvalues --- 0.09620 0.10341 0.10736 0.10944 0.11156 Eigenvalues --- 0.11210 0.13624 0.14809 0.14977 0.16373 Eigenvalues --- 0.18770 0.21616 0.25103 0.26242 0.26426 Eigenvalues --- 0.26619 0.27183 0.27451 0.27704 0.28049 Eigenvalues --- 0.29744 0.40216 0.40931 0.42879 0.45011 Eigenvalues --- 0.49040 0.60188 0.64036 0.67477 0.70830 Eigenvalues --- 0.85162 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.69131 0.29860 -0.28477 0.23996 -0.23523 R13 R15 A21 R7 R9 1 0.17466 -0.16312 -0.14929 0.12959 0.12070 RFO step: Lambda0=6.509148317D-07 Lambda=-2.37205036D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129068 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55911 0.00001 0.00000 0.00007 0.00007 2.55918 R2 2.73642 -0.00005 0.00000 -0.00010 -0.00010 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76119 -0.00002 0.00000 -0.00010 -0.00010 2.76109 R5 2.05841 0.00000 0.00000 -0.00002 -0.00002 2.05839 R6 2.75808 0.00003 0.00000 -0.00027 -0.00027 2.75782 R7 2.59226 0.00011 0.00000 0.00016 0.00016 2.59242 R8 2.75678 -0.00001 0.00000 -0.00024 -0.00024 2.75654 R9 2.58951 0.00025 0.00000 0.00046 0.00046 2.58997 R10 2.55892 0.00001 0.00000 0.00010 0.00010 2.55903 R11 2.06101 0.00000 0.00000 -0.00001 -0.00001 2.06101 R12 2.05541 0.00000 0.00000 -0.00002 -0.00002 2.05540 R13 2.74717 0.00010 0.00000 0.00040 0.00040 2.74757 R14 3.92910 0.00015 0.00000 -0.00357 -0.00357 3.92553 R15 4.17098 0.00001 0.00000 0.00009 0.00009 4.17108 R16 2.69827 0.00006 0.00000 0.00001 0.00001 2.69827 R17 2.04793 0.00003 0.00000 0.00012 0.00012 2.04805 R18 2.04823 0.00004 0.00000 0.00008 0.00008 2.04832 R19 2.05050 0.00004 0.00000 -0.00002 -0.00002 2.05048 R20 2.04575 0.00005 0.00000 0.00005 0.00005 2.04581 A1 2.10878 -0.00001 0.00000 0.00000 0.00000 2.10878 A2 2.12112 0.00001 0.00000 -0.00003 -0.00003 2.12109 A3 2.05328 0.00001 0.00000 0.00003 0.00003 2.05331 A4 2.12253 0.00003 0.00000 -0.00005 -0.00005 2.12248 A5 2.11847 -0.00002 0.00000 -0.00001 -0.00001 2.11846 A6 2.04202 -0.00001 0.00000 0.00006 0.00006 2.04208 A7 2.05096 0.00000 0.00000 0.00002 0.00002 2.05098 A8 2.10296 -0.00010 0.00000 0.00009 0.00009 2.10304 A9 2.12257 0.00011 0.00000 -0.00007 -0.00007 2.12250 A10 2.06214 -0.00004 0.00000 0.00012 0.00012 2.06226 A11 2.11035 0.00027 0.00000 -0.00022 -0.00022 2.11013 A12 2.10288 -0.00021 0.00000 0.00012 0.00012 2.10300 A13 2.12391 0.00004 0.00000 -0.00006 -0.00006 2.12386 A14 2.04194 -0.00002 0.00000 0.00009 0.00009 2.04203 A15 2.11728 -0.00002 0.00000 -0.00004 -0.00004 2.11725 A16 2.09762 -0.00001 0.00000 -0.00003 -0.00003 2.09759 A17 2.05838 0.00000 0.00000 0.00005 0.00005 2.05843 A18 2.12719 0.00000 0.00000 -0.00002 -0.00002 2.12716 A19 2.12823 0.00034 0.00000 -0.00002 -0.00002 2.12821 A20 1.87680 0.00023 0.00000 -0.00060 -0.00060 1.87620 A21 2.24714 -0.00002 0.00000 -0.00020 -0.00020 2.24694 A22 1.67212 0.00055 0.00000 0.00106 0.00107 1.67318 A23 2.13134 -0.00007 0.00000 -0.00011 -0.00011 2.13123 A24 2.16470 -0.00003 0.00000 -0.00037 -0.00037 2.16433 A25 1.72919 -0.00035 0.00000 -0.00032 -0.00032 1.72887 A26 1.97811 0.00008 0.00000 0.00012 0.00012 1.97823 A27 2.14666 -0.00002 0.00000 -0.00003 -0.00003 2.14663 A28 2.12650 -0.00003 0.00000 -0.00014 -0.00014 2.12635 A29 1.94802 0.00001 0.00000 -0.00004 -0.00004 1.94798 D1 0.02014 -0.00003 0.00000 -0.00001 -0.00001 0.02013 D2 3.14131 -0.00005 0.00000 0.00004 0.00004 3.14134 D3 -3.12232 0.00000 0.00000 -0.00002 -0.00002 -3.12234 D4 -0.00115 -0.00002 0.00000 0.00002 0.00002 -0.00112 D5 -0.00488 0.00002 0.00000 0.00003 0.00003 -0.00485 D6 3.13477 0.00002 0.00000 0.00003 0.00003 3.13480 D7 3.13754 -0.00001 0.00000 0.00005 0.00005 3.13758 D8 -0.00600 0.00000 0.00000 0.00005 0.00005 -0.00595 D9 -0.01003 -0.00001 0.00000 0.00000 0.00000 -0.01002 D10 -3.02951 -0.00009 0.00000 -0.00028 -0.00028 -3.02980 D11 -3.13205 0.00001 0.00000 -0.00004 -0.00004 -3.13209 D12 0.13165 -0.00007 0.00000 -0.00033 -0.00033 0.13132 D13 -0.01409 0.00005 0.00000 -0.00002 -0.00002 -0.01411 D14 -3.02235 0.00000 0.00000 -0.00022 -0.00022 -3.02257 D15 3.00394 0.00012 0.00000 0.00028 0.00028 3.00422 D16 -0.00432 0.00007 0.00000 0.00008 0.00008 -0.00424 D17 -2.77238 0.00009 0.00000 0.00018 0.00018 -2.77220 D18 -0.03314 -0.00003 0.00000 -0.00051 -0.00051 -0.03365 D19 0.49641 0.00001 0.00000 -0.00012 -0.00012 0.49629 D20 -3.04753 -0.00011 0.00000 -0.00082 -0.00082 -3.04835 D21 0.02952 -0.00006 0.00000 0.00005 0.00005 0.02956 D22 -3.12323 -0.00004 0.00000 0.00004 0.00004 -3.12319 D23 3.03837 0.00003 0.00000 0.00022 0.00022 3.03859 D24 -0.11438 0.00005 0.00000 0.00021 0.00021 -0.11417 D25 1.07779 0.00030 0.00000 0.00128 0.00128 1.07907 D26 2.90231 0.00022 0.00000 0.00158 0.00158 2.90389 D27 -0.39300 0.00002 0.00000 -0.00143 -0.00143 -0.39443 D28 -1.92736 0.00023 0.00000 0.00107 0.00107 -1.92629 D29 -0.10284 0.00016 0.00000 0.00138 0.00138 -0.10146 D30 2.88503 -0.00005 0.00000 -0.00164 -0.00164 2.88340 D31 -0.02039 0.00003 0.00000 -0.00005 -0.00005 -0.02044 D32 3.12323 0.00002 0.00000 -0.00005 -0.00005 3.12318 D33 3.13284 0.00001 0.00000 -0.00005 -0.00005 3.13280 D34 -0.00673 0.00000 0.00000 -0.00004 -0.00004 -0.00677 D35 -1.82162 -0.00001 0.00000 0.00111 0.00111 -1.82051 D36 -1.33279 0.00000 0.00000 0.00086 0.00086 -1.33194 D37 -0.98759 -0.00009 0.00000 -0.00083 -0.00083 -0.98843 D38 3.13354 -0.00007 0.00000 -0.00093 -0.00092 3.13262 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.005988 0.001800 NO RMS Displacement 0.001290 0.001200 NO Predicted change in Energy=-8.605529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728469 -1.114282 -0.467970 2 6 0 -1.581130 -1.547914 0.106131 3 6 0 -0.592080 -0.614775 0.640788 4 6 0 -0.878181 0.811436 0.523149 5 6 0 -2.117525 1.213099 -0.132977 6 6 0 -3.005721 0.301241 -0.594951 7 1 0 -3.473646 -1.812003 -0.850529 8 1 0 -1.363491 -2.610474 0.206504 9 1 0 -2.303915 2.283629 -0.226337 10 1 0 -3.938548 0.597265 -1.069531 11 8 0 1.473005 1.171047 -0.534302 12 16 0 1.984165 -0.188600 -0.597998 13 8 0 3.249147 -0.688884 -0.164019 14 6 0 0.058684 1.748494 0.873333 15 1 0 -0.039591 2.792160 0.598222 16 1 0 0.879346 1.559648 1.555784 17 6 0 0.618451 -1.069958 1.098376 18 1 0 1.237967 -0.508151 1.789712 19 1 0 0.865842 -2.123868 1.107335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458254 1.461104 0.000000 4 C 2.848557 2.496913 1.459374 0.000000 5 C 2.429440 2.822780 2.503361 1.458700 0.000000 6 C 1.447998 2.437283 2.862132 2.457005 1.354178 7 H 1.090161 2.136950 3.458439 3.937748 3.391929 8 H 2.134636 1.089254 2.183229 3.470628 3.911971 9 H 3.432846 3.913269 3.476066 2.182154 1.090638 10 H 2.180725 3.397263 3.948808 3.456638 2.138343 11 O 4.783254 4.138918 2.972301 2.602997 3.613133 12 S 4.804448 3.880059 2.890200 3.232656 4.359457 13 O 6.000437 4.913500 3.925332 4.444996 5.693827 14 C 4.214595 3.760837 2.462237 1.370555 2.456663 15 H 4.860774 4.631926 3.451705 2.152240 2.710331 16 H 4.925629 4.220471 2.780365 2.171419 3.457347 17 C 3.695576 2.459908 1.371847 2.471930 3.770165 18 H 4.604036 3.444251 2.163440 2.797066 4.233056 19 H 4.052150 2.705883 2.149550 3.463943 4.644803 6 7 8 9 10 6 C 0.000000 7 H 2.179466 0.000000 8 H 3.437635 2.491511 0.000000 9 H 2.135010 4.304890 5.002398 0.000000 10 H 1.087669 2.463467 4.306829 2.495361 0.000000 11 O 4.562809 5.785148 4.784809 3.949406 5.468144 12 S 5.013872 5.699728 4.209453 4.963635 5.993201 13 O 6.347395 6.850447 5.010611 6.298905 7.357791 14 C 3.693370 5.303413 4.633340 2.660361 4.591069 15 H 4.052933 5.923675 5.576254 2.462857 4.775022 16 H 4.615517 6.008902 4.923493 3.719309 5.570509 17 C 4.228731 4.592833 2.663967 4.641297 5.314668 18 H 4.934635 5.556096 3.700527 4.939982 6.016106 19 H 4.875237 4.770916 2.453203 5.590355 5.935106 11 12 13 14 15 11 O 0.000000 12 S 1.453954 0.000000 13 O 2.598294 1.427866 0.000000 14 C 2.077302 3.102358 4.146801 0.000000 15 H 2.489692 3.796243 4.849173 1.083783 0.000000 16 H 2.207238 2.985929 3.691825 1.083923 1.811204 17 C 2.901379 2.349394 2.942689 2.882300 3.949574 18 H 2.876802 2.521921 2.809728 2.706086 3.734147 19 H 3.730963 2.811418 3.058703 3.962505 5.024574 16 17 18 19 16 H 0.000000 17 C 2.681812 0.000000 18 H 2.111663 1.085068 0.000000 19 H 3.710738 1.082594 1.792947 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 -2.718871 -1.139362 -0.451237 2 6 0 -1.565831 -1.555261 0.124561 3 6 0 -0.584759 -0.606541 0.646341 4 6 0 -0.885320 0.815385 0.513817 5 6 0 -2.130249 1.197503 -0.143407 6 6 0 -3.010501 0.271861 -0.593008 7 1 0 -3.458039 -1.848599 -0.824152 8 1 0 -1.337387 -2.614443 0.236011 9 1 0 -2.327507 2.265042 -0.248014 10 1 0 -3.947421 0.553388 -1.068347 11 8 0 1.459496 1.186635 -0.553708 12 16 0 1.983984 -0.168497 -0.603831 13 8 0 3.254969 -0.651414 -0.167726 14 6 0 0.043066 1.765477 0.851230 15 1 0 -0.066274 2.805030 0.564946 16 1 0 0.867286 1.592291 1.533547 17 6 0 0.631390 -1.044643 1.105703 18 1 0 1.247035 -0.469154 1.789199 19 1 0 0.889267 -2.095887 1.125571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112588 0.6908323 0.5919290 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 337.3133943788 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\Transition State Optimisation XylyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000613 0.000044 0.000257 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777215870E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 0.000001391 -0.000001795 0.000000640 2 6 -0.000002368 -0.000001044 -0.000002236 3 6 0.000013325 -0.000002347 -0.000002858 4 6 0.000004927 0.000010134 0.000004813 5 6 -0.000001724 -0.000000432 -0.000002291 6 6 0.000000760 0.000002227 0.000000338 7 1 -0.000000036 0.000000013 0.000000089 8 1 0.000000061 0.000000008 0.000000102 9 1 -0.000000043 -0.000000003 0.000000010 10 1 -0.000000039 0.000000023 0.000000029 11 8 -0.000003195 -0.000012724 0.000003706 12 16 -0.000008746 -0.000000401 0.000015060 13 8 -0.000005346 -0.000000183 0.000000449 14 6 -0.000003357 -0.000000916 0.000001076 15 1 -0.000000814 -0.000002328 -0.000002129 16 1 0.000000028 0.000000740 -0.000001904 17 6 -0.000003319 0.000004127 -0.000001078 18 1 0.000003324 -0.000000688 -0.000006969 19 1 0.000005170 0.000005588 -0.000006847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015060 RMS 0.000004419 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 0.000064103 RMS 0.000013471 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 --- -0.06636 0.00571 0.00721 0.00869 0.01094 Eigenvalues --- 0.01570 0.01689 0.01953 0.02272 0.02292 Eigenvalues --- 0.02458 0.02680 0.02814 0.03044 0.03251 Eigenvalues --- 0.03543 0.06052 0.07505 0.07947 0.08866 Eigenvalues --- 0.09711 0.10345 0.10741 0.10944 0.11156 Eigenvalues --- 0.11211 0.13625 0.14809 0.14979 0.16378 Eigenvalues --- 0.18797 0.21697 0.25197 0.26242 0.26428 Eigenvalues --- 0.26622 0.27184 0.27452 0.27705 0.28049 Eigenvalues --- 0.29876 0.40223 0.40934 0.42947 0.45015 Eigenvalues --- 0.49111 0.60380 0.64036 0.67484 0.70845 Eigenvalues --- 0.85748 Eigenvectors required to have negative eigenvalues: R14 D27 D19 D30 D17 1 -0.70272 -0.28898 0.27509 -0.24004 0.22114 R13 R15 A21 R7 A20 1 0.17488 -0.14833 -0.14474 0.12874 -0.12101 RFO step: Lambda0=1.408737907D-08 Lambda=-3.21452683D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015862 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 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 -0.00001 0.00000 0.00003 0.00003 2.75785 R7 2.59242 0.00000 0.00000 -0.00001 -0.00001 2.59240 R8 2.75654 0.00000 0.00000 0.00002 0.00002 2.75657 R9 2.58997 -0.00002 0.00000 -0.00005 -0.00005 2.58993 R10 2.55903 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 2.74757 -0.00001 0.00000 -0.00005 -0.00005 2.74753 R14 3.92553 -0.00002 0.00000 0.00048 0.00048 3.92601 R15 4.17108 0.00000 0.00000 0.00004 0.00004 4.17111 R16 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 R17 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R18 2.04832 0.00000 0.00000 -0.00001 -0.00001 2.04830 R19 2.05048 0.00000 0.00000 0.00001 0.00001 2.05049 R20 2.04581 0.00000 0.00000 0.00000 0.00000 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 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10304 0.00001 0.00000 -0.00002 -0.00002 2.10303 A9 2.12250 -0.00001 0.00000 0.00002 0.00002 2.12252 A10 2.06226 0.00001 0.00000 -0.00002 -0.00002 2.06225 A11 2.11013 -0.00003 0.00000 0.00003 0.00003 2.11016 A12 2.10300 0.00003 0.00000 -0.00002 -0.00002 2.10299 A13 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 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 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12821 -0.00004 0.00000 0.00002 0.00002 2.12824 A20 1.87620 -0.00003 0.00000 0.00005 0.00005 1.87625 A21 2.24694 0.00000 0.00000 0.00003 0.00003 2.24697 A22 1.67318 -0.00006 0.00000 -0.00013 -0.00013 1.67305 A23 2.13123 0.00001 0.00000 -0.00001 -0.00001 2.13122 A24 2.16433 0.00000 0.00000 0.00005 0.00005 2.16438 A25 1.72887 0.00005 0.00000 0.00014 0.00014 1.72902 A26 1.97823 -0.00001 0.00000 0.00000 0.00000 1.97823 A27 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A28 2.12635 0.00000 0.00000 0.00003 0.00003 2.12638 A29 1.94798 0.00000 0.00000 0.00000 0.00000 1.94797 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14134 0.00001 0.00000 -0.00001 -0.00001 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00485 D6 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D7 3.13758 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D10 -3.02980 0.00001 0.00000 -0.00002 -0.00002 -3.02982 D11 -3.13209 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D12 0.13132 0.00001 0.00000 -0.00002 -0.00002 0.13130 D13 -0.01411 -0.00001 0.00000 0.00003 0.00003 -0.01408 D14 -3.02257 0.00000 0.00000 0.00007 0.00007 -3.02250 D15 3.00422 -0.00001 0.00000 0.00003 0.00003 3.00426 D16 -0.00424 -0.00001 0.00000 0.00008 0.00008 -0.00416 D17 -2.77220 -0.00001 0.00000 -0.00006 -0.00006 -2.77225 D18 -0.03365 0.00000 0.00000 0.00006 0.00006 -0.03359 D19 0.49629 0.00000 0.00000 -0.00006 -0.00006 0.49623 D20 -3.04835 0.00001 0.00000 0.00006 0.00006 -3.04829 D21 0.02956 0.00001 0.00000 -0.00003 -0.00003 0.02954 D22 -3.12319 0.00001 0.00000 -0.00002 -0.00002 -3.12321 D23 3.03859 0.00000 0.00000 -0.00006 -0.00006 3.03853 D24 -0.11417 -0.00001 0.00000 -0.00006 -0.00006 -0.11423 D25 1.07907 -0.00004 0.00000 -0.00018 -0.00018 1.07889 D26 2.90389 -0.00002 0.00000 -0.00010 -0.00010 2.90380 D27 -0.39443 -0.00001 0.00000 0.00015 0.00015 -0.39428 D28 -1.92629 -0.00003 0.00000 -0.00014 -0.00014 -1.92642 D29 -0.10146 -0.00002 0.00000 -0.00005 -0.00005 -0.10152 D30 2.88340 0.00000 0.00000 0.00019 0.00019 2.88359 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D32 3.12318 0.00000 0.00000 0.00001 0.00001 3.12318 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -1.82051 0.00000 0.00000 0.00009 0.00009 -1.82042 D36 -1.33194 0.00000 0.00000 0.00008 0.00008 -1.33185 D37 -0.98843 0.00001 0.00000 -0.00002 -0.00002 -0.98844 D38 3.13262 0.00001 0.00000 0.00000 0.00000 3.13262 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-9.028943D-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) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3706 -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) 1.454 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0773 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2072 -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) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6091 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0025 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5122 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4955 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6105 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.159 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.9016 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4932 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6881 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9996 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3092 -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) 121.9377 -DE/DX = 0.0 ! ! A20 A(12,11,16) 107.4984 -DE/DX = 0.0 ! ! A21 A(11,12,13) 128.7403 -DE/DX = 0.0 ! ! A22 A(4,14,11) 95.8664 -DE/DX = -0.0001 ! ! A23 A(4,14,15) 122.1107 -DE/DX = 0.0 ! ! A24 A(4,14,16) 124.007 -DE/DX = 0.0 ! ! A25 A(11,14,15) 99.057 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3442 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.9929 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.8311 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6109 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1533 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9858 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8969 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0644 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.278 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6108 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7703 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3409 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5743 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.5946 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4556 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.5241 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8083 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.1804 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.1292 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.2429 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -158.8353 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.928 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 28.4352 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.6576 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6939 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.9457 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.0984 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -6.5412 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 61.8262 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.3809 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -22.5992 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -110.3682 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -5.8135 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.2065 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1709 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.9448 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.4961 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3882 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -104.3075 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) -76.3144 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) -56.6327 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 179.4857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728469 -1.114282 -0.467970 2 6 0 -1.581130 -1.547914 0.106131 3 6 0 -0.592080 -0.614775 0.640788 4 6 0 -0.878181 0.811436 0.523149 5 6 0 -2.117525 1.213099 -0.132977 6 6 0 -3.005721 0.301241 -0.594951 7 1 0 -3.473646 -1.812003 -0.850529 8 1 0 -1.363491 -2.610474 0.206504 9 1 0 -2.303915 2.283629 -0.226337 10 1 0 -3.938548 0.597265 -1.069531 11 8 0 1.473005 1.171047 -0.534302 12 16 0 1.984165 -0.188600 -0.597998 13 8 0 3.249147 -0.688884 -0.164019 14 6 0 0.058684 1.748494 0.873333 15 1 0 -0.039591 2.792160 0.598222 16 1 0 0.879346 1.559648 1.555784 17 6 0 0.618451 -1.069958 1.098376 18 1 0 1.237967 -0.508151 1.789712 19 1 0 0.865842 -2.123868 1.107335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458254 1.461104 0.000000 4 C 2.848557 2.496913 1.459374 0.000000 5 C 2.429440 2.822780 2.503361 1.458700 0.000000 6 C 1.447998 2.437283 2.862132 2.457005 1.354178 7 H 1.090161 2.136950 3.458439 3.937748 3.391929 8 H 2.134636 1.089254 2.183229 3.470628 3.911971 9 H 3.432846 3.913269 3.476066 2.182154 1.090638 10 H 2.180725 3.397263 3.948808 3.456638 2.138343 11 O 4.783254 4.138918 2.972301 2.602997 3.613133 12 S 4.804448 3.880059 2.890200 3.232656 4.359457 13 O 6.000437 4.913500 3.925332 4.444996 5.693827 14 C 4.214595 3.760837 2.462237 1.370555 2.456663 15 H 4.860774 4.631926 3.451705 2.152240 2.710331 16 H 4.925629 4.220471 2.780365 2.171419 3.457347 17 C 3.695576 2.459908 1.371847 2.471930 3.770165 18 H 4.604036 3.444251 2.163440 2.797066 4.233056 19 H 4.052150 2.705883 2.149550 3.463943 4.644803 6 7 8 9 10 6 C 0.000000 7 H 2.179466 0.000000 8 H 3.437635 2.491511 0.000000 9 H 2.135010 4.304890 5.002398 0.000000 10 H 1.087669 2.463467 4.306829 2.495361 0.000000 11 O 4.562809 5.785148 4.784809 3.949406 5.468144 12 S 5.013872 5.699728 4.209453 4.963635 5.993201 13 O 6.347395 6.850447 5.010611 6.298905 7.357791 14 C 3.693370 5.303413 4.633340 2.660361 4.591069 15 H 4.052933 5.923675 5.576254 2.462857 4.775022 16 H 4.615517 6.008902 4.923493 3.719309 5.570509 17 C 4.228731 4.592833 2.663967 4.641297 5.314668 18 H 4.934635 5.556096 3.700527 4.939982 6.016106 19 H 4.875237 4.770916 2.453203 5.590355 5.935106 11 12 13 14 15 11 O 0.000000 12 S 1.453954 0.000000 13 O 2.598294 1.427866 0.000000 14 C 2.077302 3.102358 4.146801 0.000000 15 H 2.489692 3.796243 4.849173 1.083783 0.000000 16 H 2.207238 2.985929 3.691825 1.083923 1.811204 17 C 2.901379 2.349394 2.942689 2.882300 3.949574 18 H 2.876802 2.521921 2.809728 2.706086 3.734147 19 H 3.730963 2.811418 3.058703 3.962505 5.024574 16 17 18 19 16 H 0.000000 17 C 2.681812 0.000000 18 H 2.111663 1.085068 0.000000 19 H 3.710738 1.082594 1.792947 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 -2.718871 -1.139362 -0.451237 2 6 0 -1.565831 -1.555261 0.124561 3 6 0 -0.584759 -0.606541 0.646341 4 6 0 -0.885320 0.815385 0.513817 5 6 0 -2.130249 1.197503 -0.143407 6 6 0 -3.010501 0.271861 -0.593008 7 1 0 -3.458039 -1.848599 -0.824152 8 1 0 -1.337387 -2.614443 0.236011 9 1 0 -2.327507 2.265042 -0.248014 10 1 0 -3.947421 0.553388 -1.068347 11 8 0 1.459496 1.186635 -0.553708 12 16 0 1.983984 -0.168497 -0.603831 13 8 0 3.254969 -0.651414 -0.167726 14 6 0 0.043066 1.765477 0.851230 15 1 0 -0.066274 2.805030 0.564946 16 1 0 0.867286 1.592291 1.533547 17 6 0 0.631390 -1.044643 1.105703 18 1 0 1.247035 -0.469154 1.789199 19 1 0 0.889267 -2.095887 1.125571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112588 0.6908323 0.5919290 ********************************************************************** 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 -- -1.16874 -1.10167 -1.08057 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44368 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02281 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16550 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22124 0.22269 0.23447 0.27920 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795503 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142600 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069766 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221151 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 0.858730 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839416 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 0.845516 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638767 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801880 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 6.633124 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089123 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852237 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852415 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543443 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821434 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 0.823317 Mulliken charges: 1 1 C -0.055109 2 C -0.259790 3 C 0.204497 4 C -0.142600 5 C -0.069766 6 C -0.221151 7 H 0.141270 8 H 0.160584 9 H 0.143319 10 H 0.154484 11 O -0.638767 12 S 1.198120 13 O -0.633124 14 C -0.089123 15 H 0.147763 16 H 0.147585 17 C -0.543443 18 H 0.178566 19 H 0.176683 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086162 2 C -0.099205 3 C 0.204497 4 C -0.142600 5 C 0.073552 6 C -0.066667 11 O -0.638767 12 S 1.198120 13 O -0.633124 14 C 0.206225 17 C -0.188194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8193 Y= 0.5590 Z= -0.3807 Tot= 2.8993 N-N= 3.373133943788D+02 E-N=-6.031437266095D+02 KE=-3.430465740034D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|SL7514|28-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.7284694933,-1.1142823932,-0 .4679701845|C,-1.5811296879,-1.5479141211,0.106131019|C,-0.5920801013, -0.614775455,0.6407877758|C,-0.8781808995,0.8114363061,0.5231485919|C, -2.1175246478,1.2130987319,-0.1329770234|C,-3.0057210033,0.3012409068, -0.5949510885|H,-3.4736456661,-1.8120026172,-0.8505285101|H,-1.3634908 479,-2.6104736577,0.2065035883|H,-2.3039149448,2.2836288196,-0.2263373 444|H,-3.9385482102,0.5972651295,-1.0695312932|O,1.4730048737,1.171046 5547,-0.5343019675|S,1.9841647404,-0.1886003808,-0.5979982513|O,3.2491 465378,-0.6888839342,-0.1640193803|C,0.0586843361,1.7484935507,0.87333 33313|H,-0.0395908813,2.7921602618,0.5982219077|H,0.8793463763,1.55964 75329,1.5557841806|C,0.6184512863,-1.0699581269,1.0983763105|H,1.23796 74622,-0.5081506717,1.7897124215|H,0.8658417704,-2.123868436,1.1073349 165||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.338e-009| RMSF=4.419e-006|Dipole=-1.1065584,0.2325585,-0.1501506|PG=C01 [X(C8H8O 2S1)]||@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 15:41:42 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\Transition State Optimisation XylyleneSO2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7284694933,-1.1142823932,-0.4679701845 C,0,-1.5811296879,-1.5479141211,0.106131019 C,0,-0.5920801013,-0.614775455,0.6407877758 C,0,-0.8781808995,0.8114363061,0.5231485919 C,0,-2.1175246478,1.2130987319,-0.1329770234 C,0,-3.0057210033,0.3012409068,-0.5949510885 H,0,-3.4736456661,-1.8120026172,-0.8505285101 H,0,-1.3634908479,-2.6104736577,0.2065035883 H,0,-2.3039149448,2.2836288196,-0.2263373444 H,0,-3.9385482102,0.5972651295,-1.0695312932 O,0,1.4730048737,1.1710465547,-0.5343019675 S,0,1.9841647404,-0.1886003808,-0.5979982513 O,0,3.2491465378,-0.6888839342,-0.1640193803 C,0,0.0586843361,1.7484935507,0.8733333313 H,0,-0.0395908813,2.7921602618,0.5982219077 H,0,0.8793463763,1.5596475329,1.5557841806 C,0,0.6184512863,-1.0699581269,1.0983763105 H,0,1.2379674622,-0.5081506717,1.7897124215 H,0,0.8658417704,-2.123868436,1.1073349165 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) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3706 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) 1.454 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0773 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.2072 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) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5295 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.646 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6091 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0025 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5122 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4955 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6105 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.159 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.9016 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4932 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6881 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9996 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3092 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) 121.9377 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 107.4984 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 128.7403 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 95.8664 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 122.1107 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 124.007 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 99.057 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3442 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.9929 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.8311 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.6109 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1533 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9858 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8969 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0644 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.278 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6108 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7703 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3409 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5743 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.5946 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.4556 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.5241 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8083 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.1804 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 172.1292 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.2429 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -158.8353 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -1.928 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 28.4352 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -174.6576 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6939 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.9457 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.0984 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -6.5412 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 61.8262 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.3809 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -22.5992 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -110.3682 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.8135 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 165.2065 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1709 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.9448 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.4961 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3882 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -104.3075 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) -76.3144 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) -56.6327 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 179.4857 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 -2.728469 -1.114282 -0.467970 2 6 0 -1.581130 -1.547914 0.106131 3 6 0 -0.592080 -0.614775 0.640788 4 6 0 -0.878181 0.811436 0.523149 5 6 0 -2.117525 1.213099 -0.132977 6 6 0 -3.005721 0.301241 -0.594951 7 1 0 -3.473646 -1.812003 -0.850529 8 1 0 -1.363491 -2.610474 0.206504 9 1 0 -2.303915 2.283629 -0.226337 10 1 0 -3.938548 0.597265 -1.069531 11 8 0 1.473005 1.171047 -0.534302 12 16 0 1.984165 -0.188600 -0.597998 13 8 0 3.249147 -0.688884 -0.164019 14 6 0 0.058684 1.748494 0.873333 15 1 0 -0.039591 2.792160 0.598222 16 1 0 0.879346 1.559648 1.555784 17 6 0 0.618451 -1.069958 1.098376 18 1 0 1.237967 -0.508151 1.789712 19 1 0 0.865842 -2.123868 1.107335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458254 1.461104 0.000000 4 C 2.848557 2.496913 1.459374 0.000000 5 C 2.429440 2.822780 2.503361 1.458700 0.000000 6 C 1.447998 2.437283 2.862132 2.457005 1.354178 7 H 1.090161 2.136950 3.458439 3.937748 3.391929 8 H 2.134636 1.089254 2.183229 3.470628 3.911971 9 H 3.432846 3.913269 3.476066 2.182154 1.090638 10 H 2.180725 3.397263 3.948808 3.456638 2.138343 11 O 4.783254 4.138918 2.972301 2.602997 3.613133 12 S 4.804448 3.880059 2.890200 3.232656 4.359457 13 O 6.000437 4.913500 3.925332 4.444996 5.693827 14 C 4.214595 3.760837 2.462237 1.370555 2.456663 15 H 4.860774 4.631926 3.451705 2.152240 2.710331 16 H 4.925629 4.220471 2.780365 2.171419 3.457347 17 C 3.695576 2.459908 1.371847 2.471930 3.770165 18 H 4.604036 3.444251 2.163440 2.797066 4.233056 19 H 4.052150 2.705883 2.149550 3.463943 4.644803 6 7 8 9 10 6 C 0.000000 7 H 2.179466 0.000000 8 H 3.437635 2.491511 0.000000 9 H 2.135010 4.304890 5.002398 0.000000 10 H 1.087669 2.463467 4.306829 2.495361 0.000000 11 O 4.562809 5.785148 4.784809 3.949406 5.468144 12 S 5.013872 5.699728 4.209453 4.963635 5.993201 13 O 6.347395 6.850447 5.010611 6.298905 7.357791 14 C 3.693370 5.303413 4.633340 2.660361 4.591069 15 H 4.052933 5.923675 5.576254 2.462857 4.775022 16 H 4.615517 6.008902 4.923493 3.719309 5.570509 17 C 4.228731 4.592833 2.663967 4.641297 5.314668 18 H 4.934635 5.556096 3.700527 4.939982 6.016106 19 H 4.875237 4.770916 2.453203 5.590355 5.935106 11 12 13 14 15 11 O 0.000000 12 S 1.453954 0.000000 13 O 2.598294 1.427866 0.000000 14 C 2.077302 3.102358 4.146801 0.000000 15 H 2.489692 3.796243 4.849173 1.083783 0.000000 16 H 2.207238 2.985929 3.691825 1.083923 1.811204 17 C 2.901379 2.349394 2.942689 2.882300 3.949574 18 H 2.876802 2.521921 2.809728 2.706086 3.734147 19 H 3.730963 2.811418 3.058703 3.962505 5.024574 16 17 18 19 16 H 0.000000 17 C 2.681812 0.000000 18 H 2.111663 1.085068 0.000000 19 H 3.710738 1.082594 1.792947 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 -2.718871 -1.139362 -0.451237 2 6 0 -1.565831 -1.555261 0.124561 3 6 0 -0.584759 -0.606541 0.646341 4 6 0 -0.885320 0.815385 0.513817 5 6 0 -2.130249 1.197503 -0.143407 6 6 0 -3.010501 0.271861 -0.593008 7 1 0 -3.458039 -1.848599 -0.824152 8 1 0 -1.337387 -2.614443 0.236011 9 1 0 -2.327507 2.265042 -0.248014 10 1 0 -3.947421 0.553388 -1.068347 11 8 0 1.459496 1.186635 -0.553708 12 16 0 1.983984 -0.168497 -0.603831 13 8 0 3.254969 -0.651414 -0.167726 14 6 0 0.043066 1.765477 0.851230 15 1 0 -0.066274 2.805030 0.564946 16 1 0 0.867286 1.592291 1.533547 17 6 0 0.631390 -1.044643 1.105703 18 1 0 1.247035 -0.469154 1.789199 19 1 0 0.889267 -2.095887 1.125571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112588 0.6908323 0.5919290 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 337.3133943788 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Tutorial\Transition State Optimisation XylyleneSO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777215398E-02 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -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=4.71D+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=2.64D-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=5.49D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-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=3.79D-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 -- -1.16874 -1.10167 -1.08057 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44368 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02281 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16550 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20985 0.21088 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22124 0.22269 0.23447 0.27920 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795503 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142600 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069766 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221151 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 0.858730 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839416 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 0.845516 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638767 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801880 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 6.633124 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089123 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852237 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852415 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543443 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821434 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 0.823317 Mulliken charges: 1 1 C -0.055109 2 C -0.259790 3 C 0.204497 4 C -0.142600 5 C -0.069766 6 C -0.221151 7 H 0.141270 8 H 0.160584 9 H 0.143319 10 H 0.154484 11 O -0.638767 12 S 1.198120 13 O -0.633124 14 C -0.089123 15 H 0.147763 16 H 0.147585 17 C -0.543443 18 H 0.178566 19 H 0.176683 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086162 2 C -0.099205 3 C 0.204497 4 C -0.142600 5 C 0.073552 6 C -0.066667 11 O -0.638767 12 S 1.198120 13 O -0.633124 14 C 0.206225 17 C -0.188194 APT charges: 1 1 C 0.118570 2 C -0.407771 3 C 0.488876 4 C -0.430240 5 C 0.039237 6 C -0.439016 7 H 0.172893 8 H 0.183927 9 H 0.161250 10 H 0.201003 11 O -0.536400 12 S 1.399814 13 O -0.835826 14 C 0.039497 15 H 0.185735 16 H 0.129406 17 C -0.885476 18 H 0.186795 19 H 0.227707 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291463 2 C -0.223844 3 C 0.488876 4 C -0.430240 5 C 0.200487 6 C -0.238013 11 O -0.536400 12 S 1.399814 13 O -0.835826 14 C 0.354639 17 C -0.470974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8193 Y= 0.5590 Z= -0.3807 Tot= 2.8993 N-N= 3.373133943788D+02 E-N=-6.031437266148D+02 KE=-3.430465740023D+01 Exact polarizability: 159.964 -11.117 117.258 17.459 0.057 47.191 Approx polarizability: 127.257 -14.942 106.603 18.813 -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 --- -351.7210 -0.8894 -0.3249 -0.0430 0.6868 1.1898 Low frequencies --- 1.9299 66.1314 96.0070 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2778466 37.3825106 41.2794322 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 -- -351.7210 66.1314 96.0070 Red. masses -- 7.2570 7.5114 5.8429 Frc consts -- 0.5289 0.0194 0.0317 IR Inten -- 33.3322 3.0347 0.9198 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 0.16 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 -- 107.7728 158.3126 218.2326 Red. masses -- 5.0044 13.1299 5.5462 Frc consts -- 0.0342 0.1939 0.1556 IR Inten -- 3.9419 6.9518 38.8188 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 -0.09 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 -0.18 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2911 291.8015 303.9626 Red. masses -- 3.7030 10.5436 10.9039 Frc consts -- 0.1249 0.5289 0.5936 IR Inten -- 8.3134 42.1390 109.5314 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 -0.05 -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 0.47 0.19 -0.20 12 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 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 -- 348.0707 419.6563 436.5611 Red. masses -- 2.7373 2.6539 2.5804 Frc consts -- 0.1954 0.2754 0.2898 IR Inten -- 15.5771 4.4526 8.3169 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 -0.13 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 -- 448.2615 489.3980 558.2143 Red. masses -- 2.8237 4.8022 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6180 0.5093 1.3802 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 -- 707.5996 712.6902 747.4184 Red. masses -- 1.4281 1.7169 1.1259 Frc consts -- 0.4213 0.5138 0.3706 IR Inten -- 21.3327 0.7564 7.5190 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 -0.13 0.05 0.00 -0.09 8 1 -0.05 0.01 0.13 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 -- 813.7828 822.3781 855.4587 Red. masses -- 1.2853 5.2335 2.8851 Frc consts -- 0.5015 2.0854 1.2439 IR Inten -- 51.7089 5.3720 28.6653 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 -- 893.3316 897.8396 945.4827 Red. masses -- 4.4584 1.6001 1.5382 Frc consts -- 2.0963 0.7600 0.8102 IR Inten -- 84.2366 16.2682 6.2991 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 -- 955.6477 962.5813 985.6915 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0089 1.4686 3.7730 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 0.17 -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 -- 1040.5052 1058.0486 1106.3731 Red. masses -- 1.3832 1.2670 1.7928 Frc consts -- 0.8823 0.8357 1.2930 IR Inten -- 122.5598 19.8482 4.0098 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 -- 1166.9228 1178.5264 1194.4477 Red. masses -- 1.3700 11.5448 1.0587 Frc consts -- 1.0991 9.4475 0.8899 IR Inten -- 11.9910 266.7796 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 -- 1271.4451 1301.9432 1322.5826 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1462 1.2397 IR Inten -- 1.0053 27.1016 23.0396 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 -- 1359.6850 1382.1790 1448.1226 Red. masses -- 1.9050 1.9548 6.5218 Frc consts -- 2.0750 2.2002 8.0580 IR Inten -- 7.2018 14.5368 16.7307 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 -- 1572.6777 1651.0497 1658.7858 Red. masses -- 8.3352 9.6259 9.8553 Frc consts -- 12.1463 15.4601 15.9772 IR Inten -- 140.3024 98.4527 18.1391 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.04 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 -0.07 0.08 0.06 -0.02 0.03 17 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 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 -- 1734.2598 2707.7408 2709.9279 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6953 34.8340 63.5745 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 0.07 0.00 0.16 -0.52 0.03 46 47 48 A A A Frequencies -- 2743.8996 2746.8387 2756.4969 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.5606 50.1885 71.7467 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 -0.07 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 -- 2761.2084 2765.5650 2775.9982 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7462 4.8426 4.7895 IR Inten -- 225.1351 209.5403 111.9808 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 -- 897.319232612.415903048.91486 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 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) 0.09653 0.03315 0.02841 Rotational constants (GHZ): 2.01126 0.69083 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346299.8 (Joules/Mol) 82.76764 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.15 138.13 155.06 227.78 313.99 (Kelvin) 344.29 419.84 437.33 500.80 603.79 628.11 644.95 704.13 803.14 1018.08 1025.40 1075.37 1170.85 1183.22 1230.81 1285.30 1291.79 1360.34 1374.96 1384.94 1418.19 1497.05 1522.29 1591.82 1678.94 1695.63 1718.54 1829.32 1873.20 1902.90 1956.28 1988.64 2083.52 2262.73 2375.49 2386.62 2495.21 3895.83 3898.98 3947.85 3952.08 3965.98 3972.76 3979.03 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 4.265 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.974 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 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 0.857151D-44 -44.066943 -101.467886 Total V=0 0.400023D+17 16.602085 38.227714 Vib (Bot) 0.104624D-57 -57.980371 -133.504737 Vib (Bot) 1 0.312027D+01 0.494193 1.137921 Vib (Bot) 2 0.213925D+01 0.330262 0.760456 Vib (Bot) 3 0.190129D+01 0.279049 0.642534 Vib (Bot) 4 0.127766D+01 0.106416 0.245031 Vib (Bot) 5 0.907059D+00 -0.042365 -0.097548 Vib (Bot) 6 0.819688D+00 -0.086351 -0.198831 Vib (Bot) 7 0.654709D+00 -0.183952 -0.423565 Vib (Bot) 8 0.624256D+00 -0.204637 -0.471194 Vib (Bot) 9 0.530726D+00 -0.275130 -0.633509 Vib (Bot) 10 0.418522D+00 -0.378281 -0.871025 Vib (Bot) 11 0.397066D+00 -0.401138 -0.923654 Vib (Bot) 12 0.383100D+00 -0.416688 -0.959459 Vib (Bot) 13 0.338974D+00 -0.469834 -1.081833 Vib (Bot) 14 0.278912D+00 -0.554533 -1.276859 Vib (V=0) 0.488267D+03 2.688657 6.190862 Vib (V=0) 1 0.366008D+01 0.563491 1.297485 Vib (V=0) 2 0.269691D+01 0.430866 0.992105 Vib (V=0) 3 0.246594D+01 0.391982 0.902573 Vib (V=0) 4 0.187201D+01 0.272309 0.627014 Vib (V=0) 5 0.153574D+01 0.186317 0.429012 Vib (V=0) 6 0.146015D+01 0.164398 0.378539 Vib (V=0) 7 0.132380D+01 0.121822 0.280505 Vib (V=0) 8 0.129981D+01 0.113880 0.262218 Vib (V=0) 9 0.122916D+01 0.089607 0.206329 Vib (V=0) 10 0.115204D+01 0.061469 0.141537 Vib (V=0) 11 0.113848D+01 0.056327 0.129697 Vib (V=0) 12 0.112989D+01 0.053037 0.122123 Vib (V=0) 13 0.110407D+01 0.042997 0.099005 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 0.957004D+06 5.980914 13.771563 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001392 -0.000001797 0.000000640 2 6 -0.000002370 -0.000001044 -0.000002237 3 6 0.000013329 -0.000002350 -0.000002856 4 6 0.000004930 0.000010139 0.000004815 5 6 -0.000001726 -0.000000432 -0.000002293 6 6 0.000000760 0.000002230 0.000000339 7 1 -0.000000036 0.000000013 0.000000089 8 1 0.000000061 0.000000008 0.000000102 9 1 -0.000000043 -0.000000003 0.000000010 10 1 -0.000000038 0.000000023 0.000000029 11 8 -0.000003193 -0.000012727 0.000003704 12 16 -0.000008744 -0.000000399 0.000015059 13 8 -0.000005347 -0.000000182 0.000000449 14 6 -0.000003361 -0.000000917 0.000001077 15 1 -0.000000814 -0.000002328 -0.000002129 16 1 0.000000028 0.000000740 -0.000001904 17 6 -0.000003323 0.000004127 -0.000001077 18 1 0.000003325 -0.000000688 -0.000006970 19 1 0.000005170 0.000005588 -0.000006847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015059 RMS 0.000004420 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064096 RMS 0.000013470 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 --- -0.04667 0.00553 0.00702 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02520 0.02689 0.02820 0.03043 0.03253 Eigenvalues --- 0.03492 0.06191 0.07601 0.07985 0.08865 Eigenvalues --- 0.09860 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13812 0.14800 0.14982 0.16397 Eigenvalues --- 0.19366 0.22334 0.25539 0.26235 0.26445 Eigenvalues --- 0.26657 0.27210 0.27428 0.27737 0.28040 Eigenvalues --- 0.30867 0.40266 0.41082 0.43434 0.45176 Eigenvalues --- 0.49207 0.62180 0.64061 0.67294 0.70974 Eigenvalues --- 0.92197 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.69481 0.31199 -0.28431 0.25506 -0.24053 R15 R13 A21 R7 R9 1 -0.16521 0.16049 -0.14728 0.12470 0.11196 Angle between quadratic step and forces= 77.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016445 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 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 -0.00001 0.00000 0.00003 0.00003 2.75785 R7 2.59242 0.00000 0.00000 -0.00001 -0.00001 2.59240 R8 2.75654 0.00000 0.00000 0.00003 0.00003 2.75657 R9 2.58997 -0.00002 0.00000 -0.00005 -0.00005 2.58993 R10 2.55903 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 2.74757 -0.00001 0.00000 -0.00005 -0.00005 2.74753 R14 3.92553 -0.00002 0.00000 0.00049 0.00049 3.92602 R15 4.17108 0.00000 0.00000 0.00004 0.00004 4.17112 R16 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 R17 2.04805 0.00000 0.00000 -0.00001 -0.00001 2.04805 R18 2.04832 0.00000 0.00000 -0.00001 -0.00001 2.04830 R19 2.05048 0.00000 0.00000 0.00001 0.00001 2.05049 R20 2.04581 0.00000 0.00000 0.00000 0.00000 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 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10304 0.00001 0.00000 -0.00002 -0.00002 2.10303 A9 2.12250 -0.00001 0.00000 0.00002 0.00002 2.12252 A10 2.06226 0.00001 0.00000 -0.00002 -0.00002 2.06225 A11 2.11013 -0.00003 0.00000 0.00003 0.00003 2.11016 A12 2.10300 0.00003 0.00000 -0.00002 -0.00002 2.10299 A13 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 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 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12821 -0.00004 0.00000 0.00002 0.00002 2.12823 A20 1.87620 -0.00003 0.00000 0.00004 0.00004 1.87624 A21 2.24694 0.00000 0.00000 0.00003 0.00003 2.24697 A22 1.67318 -0.00006 0.00000 -0.00014 -0.00014 1.67305 A23 2.13123 0.00001 0.00000 -0.00002 -0.00002 2.13122 A24 2.16433 0.00000 0.00000 0.00005 0.00005 2.16438 A25 1.72887 0.00005 0.00000 0.00016 0.00016 1.72903 A26 1.97823 -0.00001 0.00000 0.00000 0.00000 1.97823 A27 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A28 2.12635 0.00000 0.00000 0.00003 0.00003 2.12638 A29 1.94798 0.00000 0.00000 0.00000 0.00000 1.94797 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14134 0.00001 0.00000 -0.00001 -0.00001 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D7 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D8 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D10 -3.02980 0.00001 0.00000 -0.00003 -0.00003 -3.02983 D11 -3.13209 0.00000 0.00000 -0.00002 -0.00002 -3.13211 D12 0.13132 0.00001 0.00000 -0.00002 -0.00002 0.13130 D13 -0.01411 -0.00001 0.00000 0.00004 0.00004 -0.01407 D14 -3.02257 0.00000 0.00000 0.00008 0.00008 -3.02249 D15 3.00422 -0.00001 0.00000 0.00004 0.00004 3.00427 D16 -0.00424 -0.00001 0.00000 0.00009 0.00009 -0.00415 D17 -2.77220 -0.00001 0.00000 -0.00005 -0.00005 -2.77225 D18 -0.03365 0.00000 0.00000 0.00006 0.00006 -0.03359 D19 0.49629 0.00000 0.00000 -0.00006 -0.00006 0.49622 D20 -3.04835 0.00001 0.00000 0.00005 0.00005 -3.04830 D21 0.02956 0.00001 0.00000 -0.00003 -0.00003 0.02953 D22 -3.12319 0.00001 0.00000 -0.00003 -0.00003 -3.12322 D23 3.03859 0.00000 0.00000 -0.00007 -0.00007 3.03852 D24 -0.11417 -0.00001 0.00000 -0.00007 -0.00007 -0.11423 D25 1.07907 -0.00004 0.00000 -0.00018 -0.00018 1.07889 D26 2.90389 -0.00002 0.00000 -0.00009 -0.00009 2.90380 D27 -0.39443 -0.00001 0.00000 0.00015 0.00015 -0.39428 D28 -1.92629 -0.00003 0.00000 -0.00014 -0.00014 -1.92643 D29 -0.10146 -0.00002 0.00000 -0.00005 -0.00005 -0.10151 D30 2.88340 0.00000 0.00000 0.00019 0.00019 2.88359 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D32 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -1.82051 0.00000 0.00000 0.00009 0.00009 -1.82042 D36 -1.33194 0.00000 0.00000 0.00008 0.00008 -1.33185 D37 -0.98843 0.00001 0.00000 -0.00003 -0.00003 -0.98845 D38 3.13262 0.00001 0.00000 -0.00001 -0.00001 3.13261 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-9.150293D-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) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3706 -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) 1.454 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0773 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2072 -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) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6091 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0025 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5122 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4955 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6105 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.159 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.9016 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4932 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6881 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9996 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3092 -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) 121.9377 -DE/DX = 0.0 ! ! A20 A(12,11,16) 107.4984 -DE/DX = 0.0 ! ! A21 A(11,12,13) 128.7403 -DE/DX = 0.0 ! ! A22 A(4,14,11) 95.8664 -DE/DX = -0.0001 ! ! A23 A(4,14,15) 122.1107 -DE/DX = 0.0 ! ! A24 A(4,14,16) 124.007 -DE/DX = 0.0 ! ! A25 A(11,14,15) 99.057 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3442 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.9929 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.8311 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6109 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1533 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9858 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8969 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0644 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.278 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6108 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7703 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3409 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5743 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.5946 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4556 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.5241 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8083 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.1804 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.1292 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.2429 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -158.8353 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.928 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 28.4352 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.6576 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6939 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.9457 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.0984 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -6.5412 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 61.8262 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.3809 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -22.5992 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -110.3682 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -5.8135 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.2065 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1709 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.9448 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.4961 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3882 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -104.3075 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) -76.3144 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) -56.6327 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 179.4857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C8H8O2S1|SL7514|28-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.7284694933,-1.1142823932,-0.4679701845|C, -1.5811296879,-1.5479141211,0.106131019|C,-0.5920801013,-0.614775455,0 .6407877758|C,-0.8781808995,0.8114363061,0.5231485919|C,-2.1175246478, 1.2130987319,-0.1329770234|C,-3.0057210033,0.3012409068,-0.5949510885| H,-3.4736456661,-1.8120026172,-0.8505285101|H,-1.3634908479,-2.6104736 577,0.2065035883|H,-2.3039149448,2.2836288196,-0.2263373444|H,-3.93854 82102,0.5972651295,-1.0695312932|O,1.4730048737,1.1710465547,-0.534301 9675|S,1.9841647404,-0.1886003808,-0.5979982513|O,3.2491465378,-0.6888 839342,-0.1640193803|C,0.0586843361,1.7484935507,0.8733333313|H,-0.039 5908813,2.7921602618,0.5982219077|H,0.8793463763,1.5596475329,1.555784 1806|C,0.6184512863,-1.0699581269,1.0983763105|H,1.2379674622,-0.50815 06717,1.7897124215|H,0.8658417704,-2.123868436,1.1073349165||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=8.412e-010|RMSF=4.420e-00 6|ZeroPoint=0.1318986|Thermal=0.1421259|Dipole=-1.1065583,0.2325585,-0 .1501506|DipoleDeriv=-0.026005,-0.2453334,-0.040738,-0.1618154,0.41057 24,-0.0085162,-0.0182641,-0.1161485,-0.0288576,-0.5657274,0.336911,-0. 0200654,-0.114916,-0.3227584,-0.0119266,-0.1546704,0.1947764,-0.334825 9,0.916523,-0.3572445,0.0123228,0.131741,0.3051692,0.1362657,0.2355493 ,-0.1194763,0.2449356,-0.3865641,-0.4177331,-0.0521926,-0.1065006,-0.6 505098,-0.1169701,-0.0131822,-0.1956332,-0.2536471,0.2379201,0.3551463 ,0.1328883,0.0104693,-0.1409624,0.0243838,0.1299125,0.1660136,0.020753 8,-0.4405678,-0.1808839,-0.0591147,-0.057667,-0.5751203,-0.071879,-0.0 819389,-0.08192,-0.3013598,0.229599,0.0644338,0.0286142,0.1582463,0.13 57981,0.0559437,0.0534615,0.0270142,0.153283,0.0916672,-0.0213383,-0.0 321083,-0.0036811,0.3044086,-0.0303988,-0.0343728,-0.0152569,0.1557052 ,0.0934845,-0.0566045,-0.0258425,-0.0659144,0.2698792,-0.0074518,-0.02 26159,-0.0263996,0.120386,0.3154521,-0.0020541,0.0500482,-0.0874837,0. 0900634,-0.0336077,0.0774041,-0.0023313,0.1974943,-0.6161483,-0.160852 3,-0.1506534,-0.1218261,-0.527853,0.3100913,0.0796491,0.1988608,-0.465 199,2.1517934,-0.4930715,-0.1879344,0.234381,1.0975829,-0.2817901,0.27 41869,-0.133011,0.9500671,-1.4324629,0.3780073,0.1456732,0.1957133,-0. 6408545,-0.113275,-0.5324357,0.1500546,-0.4341612,0.200038,0.4573761,- 0.0431911,0.0893018,-0.0328104,0.0835015,-0.2382959,-0.1523164,-0.0487 354,0.0974233,-0.0037947,-0.0056018,0.0130114,0.344121,0.0267124,-0.00 96312,-0.073217,0.1156613,0.1427431,0.0858285,0.0710244,0.0038209,0.05 95594,0.0014098,0.0490948,0.143051,0.185916,-1.413412,0.3838544,0.1281 015,-0.1386186,-0.4820821,0.0767458,0.3098368,0.0267111,-0.7609334,0.2 432015,-0.0618796,0.0474494,0.0862988,0.0314705,0.0317951,-0.0656428,0 .0002057,0.2857122,0.1610395,-0.0607227,0.0013088,-0.0645029,0.3242625 ,-0.0710707,-0.0379952,0.0090202,0.1978189|Polar=159.6462884,-11.73198 89,117.4768589,17.6275172,0.6240632,47.2887269|HyperPolar=247.8614774, 243.4249547,-29.8778897,28.4809106,-430.1989444,2.3492355,45.9664247,1 73.3170561,34.4646583,-96.5850386|PG=C01 [X(C8H8O2S1)]|NImag=1||0.6430 3606,-0.07882257,0.58152151,0.25314827,-0.03541864,0.26799116,-0.38282 174,0.08845334,-0.16198993,0.65813379,0.14011914,-0.12130631,0.0699224 5,-0.07687646,0.55212137,-0.16076935,0.04281302,-0.14009598,0.26210599 ,-0.03122122,0.26781820,-0.06120181,0.01167607,-0.03371240,-0.12724430 ,-0.09204771,-0.02928731,0.67345840,-0.01667415,0.02065161,-0.00840976 ,-0.08276154,-0.15800137,-0.04735371,-0.05563899,0.61631917,-0.0328961 4,0.00557204,-0.01160733,-0.03440389,-0.05201924,-0.08803792,0.2217773 7,-0.00482418,0.26190341,-0.01686588,0.01883565,-0.00628831,0.02190911 ,-0.01292251,0.00722222,-0.09127127,0.05602278,-0.01300851,0.61814426, -0.00620008,0.00231877,-0.00283998,-0.00912293,-0.03803391,-0.00318466 ,0.00561605,-0.23375447,0.00014021,0.08099717,0.67115766,-0.00661050,0 .00857989,-0.00681308,0.00788164,-0.00834742,0.01063430,-0.01363314,0. 02165796,-0.07491421,0.20991974,0.01672839,0.24616875,0.02542897,-0.04 707133,0.00932145,-0.02564429,-0.00302597,-0.01338986,0.00554367,0.033 15086,0.00064806,-0.19151798,0.06603689,-0.06994228,0.58149871,-0.0113 2989,-0.06519456,-0.00654960,-0.00666029,-0.00782057,-0.00370220,0.031 93224,-0.01908569,0.01686027,0.06854779,-0.07833011,0.03743293,0.12667 714,0.65066395,0.00993760,-0.02438809,0.01053511,-0.01273509,-0.001772 19,-0.00727966,0.00035398,0.01478408,0.00471491,-0.06471408,0.03929210 ,-0.10105210,0.22794884,0.06521576,0.25799460,-0.07818467,0.06661719,- 0.00498054,-0.00500443,0.03467526,-0.00552826,-0.00971118,-0.00378615, -0.00309817,-0.05066867,-0.01658982,-0.02876195,-0.25908591,-0.2141664 3,-0.10387668,0.56532013,0.00999625,-0.25871921,0.00335853,0.06662020, -0.02426093,0.03419281,-0.02349488,-0.01135566,-0.01100859,-0.04063175 ,0.00029166,-0.01999649,-0.16426534,-0.26909652,-0.08555376,0.10808002 ,0.67190286,-0.00535315,0.03156685,-0.06956487,-0.00578424,0.01717154, 0.00420751,-0.00262446,-0.00208887,-0.00522670,-0.03009007,-0.00815734 ,-0.00833217,-0.10343598,-0.11133632,-0.11367388,0.22129251,0.06063394 ,0.24842254,-0.12211002,-0.08071861,-0.04056878,-0.03154501,-0.0125893 2,-0.01920870,-0.00069234,0.00030242,-0.00451834,0.00018475,0.00055136 ,0.00023163,0.00016017,0.00080390,-0.00101319,0.00425744,-0.00365310,- 0.00149856,0.15054568,-0.08095858,-0.10965181,-0.04149318,0.00058730,0 .00654794,0.00033584,0.00031787,-0.00107022,0.00001364,0.00019001,0.00 048140,0.00017579,0.00095589,-0.00281403,0.00044648,-0.01645583,-0.035 09648,-0.00872534,0.09474649,0.14155492,-0.04053328,-0.04126326,-0.064 10562,-0.01903459,-0.00635501,-0.00340306,-0.00482055,0.00017348,0.006 08650,0.00015262,-0.00003253,-0.00001927,-0.00090131,0.00044232,0.0016 5261,-0.00165729,-0.00237676,0.00633570,0.06502994,0.04893301,0.056718 36,-0.01275534,0.02905263,-0.00920124,-0.04258188,0.03529300,-0.000488 86,0.00271955,-0.02040550,-0.00250724,-0.00113848,-0.00081369,-0.00164 390,0.00003462,-0.00015515,-0.00000846,-0.00059891,0.00062151,-0.00426 756,-0.00097129,0.00054373,0.00071347,0.05793582,0.01720009,-0.0195611 8,0.00843130,0.03541300,-0.21042545,0.01649294,-0.00904281,-0.03134172 ,-0.00521075,-0.00079398,-0.00065924,-0.00067606,-0.00080115,0.0003493 0,-0.00034302,0.00109061,0.00081774,0.00047367,0.00041718,0.00083807,0 .00022860,-0.04308090,0.26154281,-0.00928978,0.01423548,0.00143556,-0. 00027010,0.01654179,-0.04096906,-0.00301779,-0.01057713,0.00532180,-0. 00128265,-0.00112562,0.00103885,-0.00025538,-0.00000110,-0.00010034,-0 .00415908,0.00047952,0.00570350,0.00069040,0.00030333,-0.00198457,0.01 752885,-0.01934969,0.03112851,0.00014883,-0.00090399,-0.00415044,0.000 42746,0.00007519,0.00026438,-0.00206784,-0.00029464,-0.00224685,-0.012 10352,0.02627787,-0.00976950,-0.04076717,0.03151806,0.00096536,0.00221 026,-0.02137957,-0.00239305,0.00001633,-0.00031781,0.00028508,-0.00020 035,0.00007800,0.00037859,0.05505042,-0.00102991,-0.00199202,-0.000597 54,-0.00083454,0.00038932,-0.00042459,0.00117577,0.00089083,0.00064828 ,0.01364698,-0.01521300,0.00713843,0.03083264,-0.21141105,0.01540752,- 0.00792765,-0.03609732,-0.00431924,0.00000998,-0.00033015,0.00002221,0 .00000224,-0.00022612,0.00000344,-0.03535173,0.26332757,-0.00393469,-0 .00079888,0.00606697,0.00003882,-0.00010339,-0.00003328,-0.00213424,0. 00045347,0.00093014,-0.01012504,0.01279199,0.00128925,0.00122299,0.015 75307,-0.04167326,-0.00235715,-0.01092090,0.00534782,0.00028964,-0.000 16697,-0.00040543,0.00036654,0.00004925,-0.00073386,0.01664167,-0.0175 3311,0.03143488,-0.00819575,0.01401735,-0.00728995,0.00072557,0.000180 35,-0.00053652,-0.00014418,0.00004998,-0.00005699,0.00122591,-0.000915 46,-0.00341272,-0.03076738,-0.00554398,-0.01845082,-0.17209506,0.04361 380,-0.06682081,0.00055596,-0.00002082,0.00034662,-0.00009312,0.000115 07,0.00009322,-0.00043250,-0.00075433,0.00093806,0.20953135,0.02626648 ,-0.02049153,0.01316100,0.00006346,-0.00314664,-0.00001638,0.00013844, -0.00009830,0.00001670,-0.00141153,-0.00143666,-0.00066822,-0.01771988 ,0.00397548,-0.00916231,0.04333751,-0.04780679,0.02212957,0.00051996,- 0.00061671,0.00027011,0.00042049,-0.00013200,0.00020048,-0.00085604,0. 00015905,-0.00041898,-0.05024674,0.06929699,-0.00717616,0.00685323,0.0 0275731,-0.00053869,0.00004295,0.00148330,-0.00020384,0.00026723,0.000 12713,-0.00341254,-0.00089514,0.00587404,-0.01872658,-0.00294947,-0.00 426563,-0.06665209,0.02241514,-0.07472879,0.00034938,-0.00001556,0.000 05083,0.00010220,0.00005071,-0.00023029,0.00095174,-0.00035231,-0.0017 8496,0.09508164,-0.02524117,0.07119252,-0.00560292,0.00854393,-0.00267 281,0.00795945,0.00225672,0.00532655,-0.02650339,0.01858603,-0.0095737 4,-0.03740783,-0.03761819,-0.00313124,0.01109346,0.00143280,0.00766932 ,-0.00332344,-0.01073043,-0.00173964,0.00018294,0.00012345,-0.00005636 ,-0.00001593,0.00028998,-0.00011216,0.00003247,-0.00026164,-0.00024867 ,0.00043859,-0.00011312,0.00002824,0.07356129,0.00534518,-0.00937542,0 .00248180,-0.00909679,-0.00232337,-0.00576632,0.02522455,-0.02030085,0 .01200039,0.02384859,0.03256526,0.00866352,-0.01116399,-0.00089325,-0. 00686013,0.00330308,0.01050312,0.00152954,0.00018430,0.00028740,0.0002 5785,0.00002687,-0.00007066,0.00002112,-0.00005531,-0.00035072,0.00021 694,-0.00019349,-0.00002000,0.00003174,-0.11786326,0.35529873,0.003610 72,-0.00592836,0.00166201,-0.00501470,-0.00138603,-0.00313874,0.016564 35,-0.01261528,0.00537634,0.02539915,0.02593239,0.00639686,-0.00888004 ,-0.00067690,-0.00514024,0.00260293,0.00724797,0.00146474,-0.00003868, -0.00003966,0.00002700,0.00006161,-0.00018613,-0.00007682,0.00014678,0 .00020573,-0.00002524,-0.00027817,0.00012529,-0.00020055,0.00234580,-0 .01719196,0.02694995,-0.00199389,0.00312200,-0.00097613,0.00474244,0.0 0232605,0.00347608,-0.02919449,0.00530547,-0.00008226,-0.00384337,-0.0 0629694,-0.00094519,0.00091754,0.00015933,0.00077951,0.00058350,-0.002 55792,0.00027918,-0.00041801,-0.00056603,-0.00027012,0.00005412,-0.000 70386,0.00008881,-0.00008197,0.00053247,0.00005628,-0.00061886,0.00027 921,-0.00030603,-0.07930190,0.16140861,0.01178895,0.45983498,-0.005657 26,0.00978537,-0.00266996,0.01006170,0.00232750,0.00658766,-0.03205200 ,0.01966854,-0.01079837,-0.02042149,-0.02814024,-0.00670851,0.01026147 ,0.00084641,0.00619944,-0.00345025,-0.01038005,-0.00151860,-0.00022029 ,-0.00031073,-0.00031628,-0.00024594,0.00023833,0.00003119,0.00001939, 0.00040351,-0.00032538,0.00024159,0.00001061,-0.00003923,0.10193713,-0 .33015305,0.00102103,-0.31093614,0.41816061,0.00296970,-0.00366961,0.0 0150837,-0.00514279,-0.00179340,-0.00429410,0.02593133,-0.01012833,0.0 0487192,0.00710440,0.01352309,0.00174535,-0.00304065,-0.00059386,-0.00 225521,0.00068898,0.00427377,0.00011203,-0.00017247,-0.00005368,0.0001 0006,-0.00000548,-0.00006296,0.00028789,-0.00010393,0.00005748,0.00010 061,-0.00005924,-0.00001562,0.00012715,0.01667750,-0.01476449,-0.02534 902,0.10021923,-0.03113581,0.09817875,0.00072711,-0.00113774,0.0002681 1,-0.00206049,-0.00107984,-0.00159696,0.00717112,-0.00260980,0.0034132 7,-0.00036519,0.00322598,0.00122241,0.00018795,-0.00025169,-0.00008005 ,-0.00065519,0.00087428,-0.00038326,0.00025718,0.00036321,0.00020812,- 0.00008653,0.00049542,0.00002524,0.00007460,-0.00033192,0.00002285,0.0 0045178,-0.00020939,0.00026910,-0.00922527,-0.00246317,-0.00815058,-0. 36961965,0.17185119,-0.12271810,0.39535971,-0.00011735,-0.00006081,-0. 00006420,0.00017279,0.00045692,0.00036550,-0.00228235,0.00088832,-0.00 111364,0.00057807,-0.00091614,-0.00028067,-0.00038291,0.00018237,-0.00 019232,0.00041777,0.00002359,0.00022670,-0.00002504,-0.00007704,-0.000 03852,0.00013582,-0.00027400,-0.00005675,-0.00002361,0.00000439,0.0000 1067,-0.00015817,0.00006125,-0.00009347,0.02409163,-0.01442050,0.00868 081,0.13986231,-0.07501390,0.04862861,-0.16559334,0.08763354,0.0002953 8,-0.00069674,0.00012452,-0.00076922,-0.00044092,-0.00031115,0.0029502 8,-0.00087440,0.00105545,0.00067077,0.00137992,0.00084143,-0.00034681, -0.00006824,-0.00010416,-0.00006955,0.00052297,-0.00001702,0.00015038, 0.00016877,0.00006334,-0.00005173,0.00019933,-0.00008463,0.00004120,-0 .00015077,-0.00000320,0.00015381,-0.00007204,0.00005839,-0.00009548,-0 .00742262,0.00089998,-0.12069468,0.06271980,-0.05416320,0.12174394,-0. 05430702,0.04796862,0.00896056,-0.01315668,0.00424201,-0.01074795,-0.0 0292932,-0.00844831,0.04041142,-0.04980662,0.01731310,-0.21828072,-0.1 4302391,-0.06338984,-0.06407675,-0.01876358,-0.03563777,0.00373656,0.0 2003228,0.00122973,-0.00033288,-0.00022590,0.00013895,0.00002463,-0.00 014218,0.00021015,-0.00162678,0.00087668,-0.00060128,-0.00056606,-0.00 026444,-0.00028325,0.04292696,-0.04579413,-0.02697652,0.00226772,0.040 27546,-0.01410848,-0.00270559,0.00152002,-0.00125691,0.41613002,0.0037 9079,-0.00550506,0.00169980,-0.00369544,-0.00460213,-0.00303821,-0.007 40560,-0.05629625,-0.00174071,-0.19317152,-0.25372141,-0.06753836,-0.0 1921829,0.00370198,-0.01216250,0.00382579,0.00801663,0.00194411,-0.000 10688,-0.00001416,0.00007112,-0.00050252,-0.00044600,-0.00015186,0.000 83519,0.00041023,0.00077466,-0.00017062,0.00013741,0.00012866,0.007106 75,-0.00682592,-0.00623301,0.00523547,-0.00153342,-0.00574545,-0.00025 562,-0.00003425,0.00037158,0.16645814,0.57491791,-0.00221209,0.0040741 7,-0.00096193,0.00249270,0.00133122,0.00435392,-0.01041972,0.00624184, 0.00133852,-0.09611472,-0.09555766,-0.09221404,-0.01733676,-0.00871858 ,-0.00356463,-0.00374830,-0.00338482,-0.00010167,0.00017044,0.00001774 ,-0.00031279,0.00013864,0.00031395,-0.00014501,-0.00074103,-0.00009057 ,-0.00064128,0.00016567,-0.00035356,0.00007396,-0.01692392,0.02075407, -0.00050751,0.00220433,-0.01847919,0.00696814,0.00031826,-0.00084836,0 .00055641,0.22090551,0.02326912,0.24840635,0.00021153,-0.00033396,0.00 018960,-0.00036053,-0.00064884,0.00017438,0.00019609,-0.00076958,-0.00 409286,0.00217203,-0.02385952,0.00139004,-0.00181492,-0.00122876,0.000 97410,0.00013790,0.00047096,0.00008450,0.00001624,0.00001628,-0.000033 37,-0.00001426,-0.00006786,-0.00016586,-0.00069659,-0.00006254,-0.0004 1523,0.00006342,-0.00000043,-0.00013147,-0.00158449,0.00157366,0.00008 061,-0.00021361,0.00108257,0.00052725,-0.00004033,-0.00012517,-0.00006 628,-0.03816935,0.01961098,-0.00211341,0.04148950,0.00039581,-0.000758 17,0.00015869,-0.00026025,-0.00026565,-0.00049162,-0.00076111,-0.00238 012,0.00137458,-0.00858834,-0.03230681,0.00271907,-0.00186291,-0.00049 919,-0.00143647,0.00078773,0.00072553,0.00033339,-0.00005643,-0.000057 00,0.00001400,-0.00006846,-0.00011907,0.00004136,-0.00035192,0.0003561 7,-0.00009232,-0.00017646,0.00012056,-0.00002248,0.00189578,-0.0033074 3,-0.00121014,0.00127316,0.00123432,-0.00013085,-0.00063249,-0.0000287 4,-0.00037709,0.01629108,-0.21002812,0.04587759,-0.01163978,0.25486165 ,-0.00032360,0.00061683,-0.00025863,0.00063880,0.00020926,-0.00030958, -0.00371003,0.00047829,0.00455535,-0.00421330,-0.00722794,0.00541126,0 .00197472,-0.00066493,-0.00144283,-0.00035806,-0.00078532,-0.00023310, -0.00002248,0.00001218,0.00005317,-0.00007422,0.00001035,0.00018028,-0 .00040355,-0.00012940,0.00017836,-0.00007905,-0.00002908,0.00023045,0. 00004899,-0.00047865,0.00116272,0.00042473,-0.00263867,-0.00057133,0.0 0002308,0.00021608,0.00016049,-0.00013866,0.04907371,-0.05125230,0.012 97751,-0.05387578,0.04288284,-0.00004600,-0.00001898,-0.00019063,0.000 02475,0.00030891,0.00006286,-0.00145512,0.00007145,0.00076160,-0.02594 008,-0.00860685,-0.01976149,0.00081496,-0.00140738,-0.00389026,-0.0002 1686,-0.00007690,0.00015231,0.00000260,-0.00001154,-0.00000770,0.00000 941,-0.00004525,0.00005650,0.00004620,-0.00007879,0.00005167,-0.000283 83,-0.00000901,0.00026344,-0.00376070,0.00163362,0.00405409,0.00086153 ,0.00145805,0.00317771,-0.00044033,-0.00050577,-0.00064018,-0.13684053 ,0.02581337,-0.08932275,-0.00111062,0.00513561,-0.00816992,0.16757263, -0.00008781,0.00038976,0.00002069,0.00028156,0.00007278,0.00036606,-0. 00118358,-0.00089564,-0.00128820,-0.01842587,0.00312864,-0.01179421,-0 .00152382,-0.00140993,0.00076122,-0.00051929,-0.00000074,-0.00026046,- 0.00001840,-0.00003306,-0.00003532,0.00003075,0.00004204,-0.00002242,0 .00005298,-0.00005981,0.00001007,0.00006889,-0.00006820,-0.00011372,0. 00129845,-0.00057287,-0.00235443,0.00137363,-0.00100763,-0.00250920,-0 .00025026,0.00015113,0.00008884,0.02562166,-0.03994451,0.02212821,0.01 587988,-0.00770437,0.01499315,-0.02284915,0.04936859,0.00091902,-0.001 66002,0.00067789,-0.00132274,-0.00035785,-0.00086482,0.00459869,-0.004 27481,0.00002805,-0.00949931,0.00508942,-0.00188899,-0.00524763,-0.000 48057,0.00311223,0.00086500,0.00215563,0.00011953,-0.00004909,-0.00004 570,0.00001115,0.00002265,-0.00008739,-0.00002632,0.00005645,0.0001259 5,-0.00001406,0.00010091,0.00003933,-0.00049855,0.00962428,-0.00736374 ,-0.01568027,0.00224525,0.00219780,-0.00223407,-0.00075501,0.00021206, -0.00069014,-0.10137444,0.01872400,-0.10683456,-0.00979417,0.00706780, -0.00016050,0.11393192,-0.02025179,0.12380643,0.01257024,-0.01982403,0 .00537967,-0.06526540,-0.01531567,-0.03798295,-0.33208398,0.09444587,- 0.10675878,0.01107078,0.07388940,0.00405278,-0.01345663,-0.00211236,-0 .00920925,0.00376464,0.01824140,0.00155514,0.00012993,0.00086369,0.000 45940,-0.00166547,-0.00010443,-0.00001257,0.00003828,-0.00059629,0.000 30926,0.00022954,-0.00022948,0.00045290,0.03446111,-0.03909046,-0.0200 4691,0.01319998,0.04461686,-0.02069923,-0.01785012,0.00106509,-0.00044 660,-0.04517301,-0.00964082,0.01462634,-0.00024061,-0.00180081,0.00160 101,0.00018656,-0.00007032,-0.00499813,0.52981901,-0.00167569,-0.00291 925,-0.00089425,-0.01474646,0.00829848,-0.00556702,0.13080934,-0.11571 521,0.04493072,0.03394202,-0.02480498,0.01354333,-0.00191417,-0.003209 66,-0.00068849,0.00123694,0.00151797,0.00066826,-0.00008881,0.00031333 ,-0.00012691,-0.00061415,-0.00098963,-0.00044248,0.00068706,-0.0002766 7,0.00033247,-0.00019396,0.00009760,-0.00011342,0.00054428,-0.01143754 ,0.00392915,0.00501900,-0.00362880,-0.00138373,-0.00311314,0.00244869, -0.00174710,-0.00057992,-0.00732566,0.00319323,0.00029054,0.00012133,0 .00017758,-0.00032991,-0.00188823,-0.00071766,-0.13365995,0.46046197,- 0.00278189,0.00099050,0.00009733,-0.02283794,-0.00124004,-0.00019566,- 0.15149935,0.05588688,-0.11490525,-0.01247294,-0.00174263,0.00218750,0 .00179196,0.00043988,0.00346740,-0.00065651,-0.00282805,-0.00001182,0. 00008840,0.00013774,-0.00069783,-0.00014849,-0.00017165,-0.00101307,0. 00011760,-0.00003781,-0.00019580,0.00018259,0.00002676,-0.00030291,-0. 01162333,0.01961366,0.00994978,-0.01041069,-0.01861025,-0.00580699,0.0 0861804,-0.00132319,0.00556554,0.01402286,0.00084014,-0.00717399,0.000 32773,0.00022199,-0.00062753,-0.00055762,-0.00037728,0.00127989,0.2542 9476,0.00986830,0.25133662,-0.00123340,0.00111585,-0.00051960,0.000857 36,0.00177530,-0.00251454,-0.03305563,-0.00693321,-0.02505544,-0.00351 856,-0.00307142,0.00013826,0.00116951,-0.00002442,0.00076669,-0.000268 50,-0.00138237,-0.00022026,-0.00027294,-0.00006739,0.00014296,0.000098 08,0.00007631,-0.00000242,-0.00000278,0.00007336,0.00003326,-0.0000274 8,0.00003349,-0.00004466,-0.00288994,0.00266580,0.00160136,0.00174901, -0.00408424,0.00657575,-0.00084329,0.00042960,-0.00082644,0.00301921,0 .00159721,-0.00180485,0.00006651,0.00028393,-0.00029949,0.00046939,0.0 0032817,0.00059059,-0.08650081,-0.05444029,-0.06699144,0.11653729,-0.0 0061030,0.00158418,-0.00031974,0.00287950,0.00023933,-0.00053067,-0.00 164500,0.00912949,0.00112775,-0.00205661,-0.00302375,-0.00002548,0.001 38440,0.00014719,0.00057588,-0.00051475,-0.00130992,-0.00032654,-0.000 14976,-0.00011210,0.00012400,0.00001175,-0.00002683,0.00001139,-0.0000 6174,0.00007673,-0.00000075,0.00002320,-0.00000080,0.00002276,-0.00170 988,0.00136498,0.00091253,-0.00070390,0.00042574,0.00194807,-0.0001505 7,-0.00013973,0.00031801,0.00404236,-0.00085056,-0.00009204,-0.0001809 2,0.00027950,-0.00016925,-0.00030334,0.00033744,-0.00012316,-0.0524059 3,-0.08433958,-0.06239234,0.06269323,0.09468221,0.00094465,-0.00131295 ,0.00056307,-0.00380787,-0.00058515,0.00317822,-0.01135050,-0.00807521 ,-0.00511899,0.00257049,0.00423402,-0.00105597,-0.00121553,-0.00031484 ,-0.00065730,0.00028632,0.00143514,0.00028376,0.00020710,-0.00000485,- 0.00042112,-0.00000596,-0.00004508,0.00002452,0.00004495,0.00001532,-0 .00000543,-0.00003307,0.00000760,0.00000777,0.00314586,-0.00459328,-0. 00206576,0.00990405,0.00762401,-0.01758291,-0.00204477,0.00037317,-0.0 0138835,-0.00433252,-0.00013985,0.00141498,-0.00014521,0.00002957,0.00 025734,0.00015109,0.00049618,-0.00007079,-0.08142730,-0.06516220,-0.10 803708,0.09040366,0.07283854,0.12798086,-0.00007119,0.00055346,-0.0000 0861,-0.00150436,0.00042510,0.00111721,-0.01487593,0.03174826,-0.00561 360,-0.00178570,-0.00047818,-0.00383523,0.00028019,0.00057144,0.000219 80,-0.00019727,-0.00037694,0.00001892,0.00003345,-0.00008371,-0.000162 92,-0.00075492,-0.00039341,-0.00050406,-0.00006500,0.00007914,-0.00015 498,0.00000249,0.00000087,-0.00002322,-0.00104233,0.00050908,0.0011307 0,0.00107669,-0.00474005,0.00217968,-0.00033921,0.00094021,-0.00074285 ,0.00104412,-0.00010641,-0.00028408,-0.00010796,0.00013609,0.00010331, 0.00010601,-0.00000700,0.00008606,-0.04323160,0.03882777,0.00053569,0. 00464692,-0.01054224,-0.00329478,0.05678531,0.00004961,-0.00071461,0.0 0002254,-0.00047513,-0.00026684,0.00014364,0.01866260,-0.01725604,0.00 531918,0.00181476,0.00040064,-0.00060394,-0.00034833,-0.00010290,-0.00 012272,0.00003659,0.00032234,0.00005450,0.00009091,0.00016059,0.000007 76,-0.00025271,0.00044417,-0.00014217,0.00005235,-0.00006035,-0.000032 15,0.00006402,-0.00004131,0.00002361,0.00019228,0.00003002,-0.00023323 ,-0.00413664,-0.00293072,0.00355569,0.00127042,-0.00088598,0.00038872, -0.00043207,-0.00005646,0.00032426,-0.00000729,-0.00024413,0.00021160, -0.00017808,0.00009413,-0.00024957,0.04172851,-0.21672353,0.00069585,- 0.00106880,-0.01846367,-0.00681981,-0.05706353,0.25629478,0.00005383,- 0.00016377,-0.00001111,0.00049520,0.00040296,-0.00274030,-0.00576329,0 .00927588,0.00350027,-0.00181804,0.00165454,0.00470237,-0.00018926,-0. 00008738,-0.00026665,0.00016736,0.00013784,-0.00010613,-0.00011690,0.0 0000035,0.00025034,-0.00053033,-0.00011740,0.00024198,-0.00008501,0.00 001104,0.00016660,-0.00004499,0.00000060,0.00002848,0.00131266,-0.0011 3105,-0.00170670,0.00221806,0.00686083,-0.00174233,-0.00040398,-0.0003 9566,-0.00053301,-0.00151542,-0.00014713,0.00059780,0.00023202,-0.0002 0125,-0.00021577,-0.00012189,0.00014220,-0.00007359,-0.00115005,0.0002 0043,-0.03491625,-0.00197287,-0.01389888,0.00269290,0.00923268,-0.0025 4408,0.03013176||-0.00000139,0.00000180,-0.00000064,0.00000237,0.00000 104,0.00000224,-0.00001333,0.00000235,0.00000286,-0.00000493,-0.000010 14,-0.00000482,0.00000173,0.00000043,0.00000229,-0.00000076,-0.0000022 3,-0.00000034,0.00000004,-0.00000001,-0.00000009,-0.00000006,0.,-0.000 00010,0.00000004,0.,-0.00000001,0.00000004,-0.00000002,-0.00000003,0.0 0000319,0.00001273,-0.00000370,0.00000874,0.00000040,-0.00001506,0.000 00535,0.00000018,-0.00000045,0.00000336,0.00000092,-0.00000108,0.00000 081,0.00000233,0.00000213,-0.00000003,-0.00000074,0.00000190,0.0000033 2,-0.00000413,0.00000108,-0.00000332,0.00000069,0.00000697,-0.00000517 ,-0.00000559,0.00000685|||@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 15:41:48 2017.