Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3320. 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 30-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\xylene_new_ts.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 -0.83591 -0.04644 0. C -1.97765 -0.47043 0.59002 C -2.96229 0.47145 1.12246 C -2.6726 1.89811 0.98563 C -1.43713 2.28737 0.31258 C -0.55675 1.36795 -0.14721 H -4.41847 -1.02757 1.61859 H -0.09529 -0.74967 -0.38104 H -2.19651 -1.53108 0.70645 C -4.16376 0.02369 1.59849 C -3.59962 2.84162 1.3359 H -1.24872 3.35619 0.2051 H 0.37212 1.65507 -0.63476 H -3.49613 3.88372 1.05721 S -5.5435 0.92773 -0.14479 O -6.8055 0.41054 0.26946 O -5.02639 2.27939 -0.06162 H -4.42009 2.66072 2.02067 H -4.79607 0.60359 2.26078 Add virtual bond connecting atoms O17 and C11 Dist= 3.92D+00. Add virtual bond connecting atoms O17 and H18 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3533 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4492 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4629 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4622 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3677 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4598 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3683 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3534 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0876 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.0748 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4254 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4496 calculate D2E/DX2 analytically ! ! R20 R(17,18) 2.202 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8361 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5671 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.5968 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.655 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.412 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9235 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4379 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4741 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7379 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0994 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9714 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.501 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7366 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9352 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3253 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.212 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8853 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9026 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.1008 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.3673 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.7887 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1784 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 96.1199 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0203 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 98.8026 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.2822 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 129.6056 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 122.4544 calculate D2E/DX2 analytically ! ! A29 A(15,17,18) 108.2973 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.0856 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9377 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9417 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0896 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.3323 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.5937 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.694 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3801 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.4282 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.7516 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.3295 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.3471 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9138 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.44 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.3197 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2065 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 1.3218 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 161.0052 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 174.3529 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) -25.9637 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6847 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9306 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.2475 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.3678 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -167.0268 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -62.5905 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 21.7986 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.3204 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 109.7567 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.8541 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.0805 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9966 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.5617 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3612 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 55.6693 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) 179.6282 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) 105.0953 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,18) 76.6944 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 -0.835913 -0.046440 0.000000 2 6 0 -1.977652 -0.470427 0.590018 3 6 0 -2.962287 0.471454 1.122461 4 6 0 -2.672601 1.898112 0.985631 5 6 0 -1.437128 2.287370 0.312582 6 6 0 -0.556748 1.367947 -0.147207 7 1 0 -4.418470 -1.027571 1.618593 8 1 0 -0.095285 -0.749668 -0.381037 9 1 0 -2.196505 -1.531081 0.706451 10 6 0 -4.163756 0.023693 1.598487 11 6 0 -3.599623 2.841622 1.335901 12 1 0 -1.248721 3.356192 0.205095 13 1 0 0.372119 1.655066 -0.634760 14 1 0 -3.496133 3.883722 1.057210 15 16 0 -5.543500 0.927734 -0.144791 16 8 0 -6.805503 0.410536 0.269456 17 8 0 -5.026387 2.279393 -0.061622 18 1 0 -4.420094 2.660724 2.020674 19 1 0 -4.796067 0.603585 2.260783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353312 0.000000 3 C 2.459593 1.462922 0.000000 4 C 2.850644 2.499888 1.462188 0.000000 5 C 2.430193 2.823930 2.505906 1.459764 0.000000 6 C 1.449170 2.437640 2.863979 2.457892 1.353445 7 H 4.051811 2.706653 2.147951 3.465302 4.645740 8 H 1.090068 2.136406 3.459963 3.939680 3.391939 9 H 2.134114 1.089238 2.183949 3.473323 3.913100 10 C 3.692508 2.457685 1.367706 2.472364 3.769918 11 C 4.214692 3.762552 2.463625 1.368309 2.455761 12 H 3.433712 3.914399 3.478445 2.182354 1.090610 13 H 2.181143 3.396944 3.950573 3.457609 2.137905 14 H 4.862164 4.634940 3.454392 2.150808 2.709670 15 S 4.809507 3.900009 2.911491 3.234432 4.349723 16 O 5.993116 4.918028 3.937212 4.450468 5.687162 17 O 4.793054 4.157034 2.988512 2.604308 3.608722 18 H 4.925263 4.220948 2.779369 2.169475 3.457609 19 H 4.606136 3.447959 2.162403 2.794802 4.232386 6 7 8 9 10 6 C 0.000000 7 H 4.875393 0.000000 8 H 2.179889 4.771339 0.000000 9 H 3.438299 2.454110 2.491658 0.000000 10 C 4.226698 1.081869 4.590104 2.661414 0.000000 11 C 3.691939 3.964982 5.303360 4.635243 2.885814 12 H 2.134493 5.591302 4.304887 5.003508 4.641607 13 H 1.087630 5.934971 2.462841 4.306763 5.312526 14 H 4.052126 5.028584 5.924747 5.579620 3.954558 15 S 5.006145 2.863291 5.705483 4.239429 2.400000 16 O 6.335391 3.096167 6.840778 5.020329 2.982415 17 O 4.562426 3.758816 5.795947 4.808106 2.930576 18 H 4.614805 3.710147 6.008574 4.923694 2.682887 19 H 4.935027 1.793225 5.559484 3.705465 1.083849 11 12 13 14 15 11 C 0.000000 12 H 2.658993 0.000000 13 H 4.589788 2.495257 0.000000 14 H 1.083675 2.460741 4.774206 0.000000 15 S 3.103880 4.946206 5.980270 3.791356 0.000000 16 O 4.162349 6.289583 7.340621 4.861636 1.425393 17 O 2.074808 3.937181 5.464626 2.483412 1.449588 18 H 1.083887 3.719894 5.570277 1.810439 2.992413 19 H 2.701054 4.938255 6.016638 3.727964 2.539786 16 17 18 19 16 O 0.000000 17 O 2.601441 0.000000 18 H 3.717565 2.202036 0.000000 19 H 2.835575 2.873142 2.104953 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 2.719593 -1.131146 -0.465753 2 6 0 1.577854 -1.555133 0.124265 3 6 0 0.593219 -0.613252 0.656708 4 6 0 0.882905 0.813406 0.519878 5 6 0 2.118378 1.202664 -0.153171 6 6 0 2.998758 0.283241 -0.612960 7 1 0 -0.862964 -2.112277 1.152840 8 1 0 3.460221 -1.834374 -0.846790 9 1 0 1.359001 -2.615787 0.240698 10 6 0 -0.608250 -1.061013 1.132734 11 6 0 -0.044117 1.756916 0.870148 12 1 0 2.306785 2.271486 -0.260658 13 1 0 3.927625 0.570360 -1.100513 14 1 0 0.059373 2.799016 0.591457 15 16 0 -1.987994 -0.156972 -0.610544 16 8 0 -3.249997 -0.674170 -0.196297 17 8 0 -1.470881 1.194687 -0.527375 18 1 0 -0.864588 1.576018 1.554921 19 1 0 -1.240561 -0.481121 1.795030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9885372 0.6897418 0.5920449 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 337.0446166124 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) = -0.371725019608E-02 A.U. after 22 cycles NFock= 21 Conv=0.74D-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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=7.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.02D-04 Max=4.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.29D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.72D-05 Max=2.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.09D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.34D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.90D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.00D-09 Max=4.18D-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 -- -1.17150 -1.10102 -1.08444 -1.01764 -0.99155 Alpha occ. eigenvalues -- -0.90491 -0.84720 -0.77446 -0.74737 -0.71694 Alpha occ. eigenvalues -- -0.63588 -0.61271 -0.59314 -0.56154 -0.54525 Alpha occ. eigenvalues -- -0.54116 -0.53049 -0.51948 -0.51196 -0.49636 Alpha occ. eigenvalues -- -0.48187 -0.45661 -0.44477 -0.43492 -0.42923 Alpha occ. eigenvalues -- -0.40083 -0.38045 -0.34449 -0.31297 Alpha virt. eigenvalues -- -0.03660 -0.01452 0.02184 0.03154 0.04066 Alpha virt. eigenvalues -- 0.08961 0.10144 0.13948 0.14112 0.15670 Alpha virt. eigenvalues -- 0.16642 0.18136 0.18747 0.19132 0.20464 Alpha virt. eigenvalues -- 0.20709 0.21112 0.21258 0.21361 0.22100 Alpha virt. eigenvalues -- 0.22217 0.22366 0.23533 0.28047 0.28988 Alpha virt. eigenvalues -- 0.29536 0.30136 0.33221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.059364 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.255719 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802779 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136567 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.073080 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.218966 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.824580 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858804 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840162 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.533934 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.100613 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856716 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846128 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852081 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.809307 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624260 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.630751 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852385 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823805 Mulliken charges: 1 1 C -0.059364 2 C -0.255719 3 C 0.197221 4 C -0.136567 5 C -0.073080 6 C -0.218966 7 H 0.175420 8 H 0.141196 9 H 0.159838 10 C -0.533934 11 C -0.100613 12 H 0.143284 13 H 0.153872 14 H 0.147919 15 S 1.190693 16 O -0.624260 17 O -0.630751 18 H 0.147615 19 H 0.176195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081832 2 C -0.095881 3 C 0.197221 4 C -0.136567 5 C 0.070204 6 C -0.065094 10 C -0.182319 11 C 0.194921 15 S 1.190693 16 O -0.624260 17 O -0.630751 APT charges: 1 1 C -0.059364 2 C -0.255719 3 C 0.197221 4 C -0.136567 5 C -0.073080 6 C -0.218966 7 H 0.175420 8 H 0.141196 9 H 0.159838 10 C -0.533934 11 C -0.100613 12 H 0.143284 13 H 0.153872 14 H 0.147919 15 S 1.190693 16 O -0.624260 17 O -0.630751 18 H 0.147615 19 H 0.176195 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.081832 2 C -0.095881 3 C 0.197221 4 C -0.136567 5 C 0.070204 6 C -0.065094 10 C -0.182319 11 C 0.194921 15 S 1.190693 16 O -0.624260 17 O -0.630751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5764 Y= 0.6042 Z= -0.4858 Tot= 2.6906 N-N= 3.370446166124D+02 E-N=-6.026061632318D+02 KE=-3.430825510142D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.232 15.293 106.463 -20.273 -1.657 37.741 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 -0.000040873 -0.000044353 0.000018467 2 6 0.000041413 0.000011488 -0.000027845 3 6 -0.000035750 -0.000039341 -0.000004727 4 6 -0.000000684 0.000058845 0.000009895 5 6 0.000037562 -0.000045875 -0.000027458 6 6 -0.000019891 0.000062187 0.000007957 7 1 -0.000014133 0.000005854 0.000009225 8 1 0.000000939 0.000009063 -0.000003365 9 1 -0.000003120 0.000005580 0.000005926 10 6 -0.000005452 0.000042888 -0.000076193 11 6 0.001860051 0.000693100 0.001811803 12 1 -0.000001181 0.000003735 0.000005261 13 1 0.000002389 -0.000009150 0.000006545 14 1 0.000001919 0.000010571 0.000007923 15 16 0.000054597 -0.000049603 0.000073108 16 8 0.000005671 0.000005369 -0.000005333 17 8 -0.001860538 -0.000730763 -0.001816248 18 1 -0.000009301 0.000011922 -0.000000909 19 1 -0.000013617 -0.000001515 0.000005968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860538 RMS 0.000505386 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 0.002253040 RMS 0.000265876 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 --- -0.03874 0.00524 0.00672 0.00855 0.01077 Eigenvalues --- 0.01490 0.01731 0.01919 0.02255 0.02281 Eigenvalues --- 0.02377 0.02631 0.02811 0.03046 0.03247 Eigenvalues --- 0.03429 0.05981 0.07378 0.07955 0.08798 Eigenvalues --- 0.09438 0.10343 0.10712 0.10943 0.11153 Eigenvalues --- 0.11203 0.13458 0.14781 0.14937 0.16347 Eigenvalues --- 0.18322 0.21419 0.25266 0.26237 0.26415 Eigenvalues --- 0.26606 0.27227 0.27449 0.27680 0.28041 Eigenvalues --- 0.30705 0.40029 0.40709 0.43296 0.44807 Eigenvalues --- 0.49150 0.60464 0.64312 0.68068 0.70955 Eigenvalues --- 0.84526 Eigenvectors required to have negative eigenvalues: R16 D20 D27 D18 D30 1 -0.69122 -0.32311 0.29362 -0.26006 0.24247 R20 R19 A27 D35 R7 1 -0.16614 0.14886 -0.14541 0.11208 0.11051 RFO step: Lambda0=7.942916980D-05 Lambda=-9.73730198D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01806360 RMS(Int)= 0.00021799 Iteration 2 RMS(Cart)= 0.00031932 RMS(Int)= 0.00006167 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55739 -0.00003 0.00000 0.00178 0.00178 2.55917 R2 2.73853 0.00004 0.00000 -0.00222 -0.00222 2.73631 R3 2.05993 0.00000 0.00000 0.00019 0.00019 2.06012 R4 2.76452 0.00000 0.00000 -0.00342 -0.00342 2.76110 R5 2.05836 0.00000 0.00000 0.00002 0.00002 2.05839 R6 2.76313 -0.00002 0.00000 -0.00544 -0.00544 2.75769 R7 2.58459 -0.00001 0.00000 0.00777 0.00777 2.59236 R8 2.75855 0.00000 0.00000 -0.00204 -0.00204 2.75651 R9 2.58573 -0.00006 0.00000 0.00433 0.00433 2.59006 R10 2.55764 -0.00004 0.00000 0.00139 0.00139 2.55903 R11 2.06096 0.00000 0.00000 0.00005 0.00005 2.06101 R12 2.05532 0.00000 0.00000 0.00007 0.00007 2.05539 R13 2.04444 0.00000 0.00000 0.00129 0.00129 2.04573 R14 2.04818 0.00001 0.00000 0.00230 0.00230 2.05047 R15 2.04785 0.00001 0.00000 0.00023 0.00023 2.04808 R16 3.92082 0.00225 0.00000 0.00331 0.00332 3.92413 R17 2.04825 -0.00014 0.00000 0.00007 0.00007 2.04832 R18 2.69360 -0.00001 0.00000 0.00474 0.00474 2.69835 R19 2.73932 0.00002 0.00000 0.00843 0.00843 2.74776 R20 4.16124 0.00042 0.00000 0.00898 0.00898 4.17022 A1 2.10899 0.00001 0.00000 -0.00019 -0.00019 2.10880 A2 2.12175 0.00001 0.00000 -0.00067 -0.00067 2.12108 A3 2.05245 -0.00001 0.00000 0.00085 0.00085 2.05331 A4 2.12328 -0.00001 0.00000 -0.00083 -0.00083 2.12245 A5 2.11904 0.00001 0.00000 -0.00056 -0.00056 2.11848 A6 2.04070 0.00000 0.00000 0.00137 0.00137 2.04208 A7 2.04968 0.00000 0.00000 0.00130 0.00130 2.05098 A8 2.10267 0.00006 0.00000 0.00042 0.00042 2.10309 A9 2.12473 -0.00007 0.00000 -0.00234 -0.00235 2.12238 A10 2.06122 0.00001 0.00000 0.00109 0.00109 2.06231 A11 2.11135 -0.00014 0.00000 -0.00140 -0.00140 2.10995 A12 2.10314 0.00012 0.00000 -0.00009 -0.00009 2.10304 A13 2.12470 -0.00002 0.00000 -0.00086 -0.00086 2.12385 A14 2.04090 0.00000 0.00000 0.00113 0.00113 2.04204 A15 2.11753 0.00001 0.00000 -0.00028 -0.00028 2.11725 A16 2.09810 0.00000 0.00000 -0.00053 -0.00053 2.09756 A17 2.05749 -0.00001 0.00000 0.00096 0.00096 2.05844 A18 2.12760 0.00001 0.00000 -0.00043 -0.00043 2.12717 A19 2.13106 0.00002 0.00000 -0.00442 -0.00474 2.12632 A20 2.15317 0.00000 0.00000 -0.00623 -0.00655 2.14661 A21 1.95108 -0.00002 0.00000 -0.00284 -0.00318 1.94790 A22 2.13242 0.00000 0.00000 -0.00130 -0.00130 2.13112 A23 1.67761 0.00022 0.00000 -0.00464 -0.00464 1.67297 A24 2.16456 0.00007 0.00000 -0.00018 -0.00019 2.16438 A25 1.72443 0.00019 0.00000 0.00499 0.00498 1.72942 A26 1.97715 -0.00003 0.00000 0.00108 0.00108 1.97823 A27 2.26204 0.00000 0.00000 -0.01544 -0.01544 2.24660 A28 2.13723 -0.00021 0.00000 -0.00934 -0.00934 2.12789 A29 1.89014 -0.00005 0.00000 -0.01456 -0.01456 1.87558 D1 -0.01895 -0.00001 0.00000 -0.00132 -0.00132 -0.02027 D2 -3.14051 -0.00001 0.00000 -0.00081 -0.00081 -3.14132 D3 3.12312 0.00000 0.00000 -0.00092 -0.00092 3.12220 D4 0.00156 -0.00001 0.00000 -0.00041 -0.00041 0.00115 D5 0.00580 0.00000 0.00000 -0.00111 -0.00110 0.00470 D6 -3.13450 0.00001 0.00000 -0.00043 -0.00043 -3.13493 D7 -3.13625 -0.00001 0.00000 -0.00149 -0.00149 -3.13774 D8 0.00663 0.00000 0.00000 -0.00082 -0.00082 0.00582 D9 0.00747 0.00000 0.00000 0.00305 0.00305 0.01052 D10 3.03254 -0.00004 0.00000 -0.00298 -0.00299 3.02955 D11 3.12989 0.00000 0.00000 0.00254 0.00254 3.13243 D12 -0.12823 -0.00003 0.00000 -0.00349 -0.00349 -0.13172 D13 0.01595 0.00002 0.00000 -0.00240 -0.00241 0.01354 D14 3.02710 0.00000 0.00000 -0.00591 -0.00591 3.02119 D15 -3.00755 0.00004 0.00000 0.00350 0.00350 -3.00405 D16 0.00360 0.00002 0.00000 -0.00001 -0.00001 0.00360 D17 0.02307 0.00001 0.00000 0.01013 0.01007 0.03314 D18 2.81007 0.00002 0.00000 -0.03883 -0.03878 2.77129 D19 3.04303 -0.00001 0.00000 0.00409 0.00405 3.04708 D20 -0.45315 -0.00001 0.00000 -0.04486 -0.04481 -0.49796 D21 -0.02940 -0.00003 0.00000 0.00014 0.00014 -0.02926 D22 3.12293 -0.00001 0.00000 0.00059 0.00058 3.12351 D23 -3.04119 0.00001 0.00000 0.00373 0.00373 -3.03746 D24 0.11114 0.00003 0.00000 0.00418 0.00418 0.11532 D25 -2.91517 0.00009 0.00000 0.01216 0.01216 -2.90301 D26 -1.09241 0.00047 0.00000 0.01471 0.01471 -1.07770 D27 0.38046 -0.00033 0.00000 0.01544 0.01544 0.39590 D28 0.09286 0.00006 0.00000 0.00866 0.00866 0.10152 D29 1.91562 0.00044 0.00000 0.01121 0.01121 1.92683 D30 -2.89470 -0.00035 0.00000 0.01193 0.01194 -2.88277 D31 0.01886 0.00001 0.00000 0.00164 0.00164 0.02050 D32 -3.12408 0.00001 0.00000 0.00094 0.00095 -3.12313 D33 -3.13394 0.00000 0.00000 0.00119 0.00119 -3.13275 D34 0.00630 0.00000 0.00000 0.00049 0.00049 0.00680 D35 0.97161 -0.00008 0.00000 0.01753 0.01754 0.98915 D36 3.13510 0.00002 0.00000 0.01614 0.01614 -3.13194 D37 1.83426 -0.00006 0.00000 -0.01331 -0.01329 1.82097 D38 1.33857 0.00007 0.00000 -0.00603 -0.00605 1.33252 Item Value Threshold Converged? Maximum Force 0.002253 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.097252 0.001800 NO RMS Displacement 0.018025 0.001200 NO Predicted change in Energy=-9.108436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834217 -0.044244 0.001036 2 6 0 -1.982327 -0.466979 0.581675 3 6 0 -2.964575 0.475830 1.111910 4 6 0 -2.671088 1.899399 0.981924 5 6 0 -1.431345 2.289035 0.319372 6 6 0 -0.549442 1.368670 -0.137766 7 1 0 -4.430017 -1.021161 1.593259 8 1 0 -0.094012 -0.749083 -0.378124 9 1 0 -2.205598 -1.527483 0.690976 10 6 0 -4.176443 0.031133 1.576129 11 6 0 -3.602485 2.844186 1.326055 12 1 0 -1.239299 3.357751 0.217105 13 1 0 0.383735 1.655775 -0.617107 14 1 0 -3.499611 3.884865 1.041425 15 16 0 -5.540785 0.902871 -0.120850 16 8 0 -6.807491 0.413788 0.320919 17 8 0 -5.022690 2.260608 -0.072002 18 1 0 -4.422122 2.665653 2.012504 19 1 0 -4.790444 0.601358 2.265485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354253 0.000000 3 C 2.458240 1.461112 0.000000 4 C 2.848505 2.496865 1.459307 0.000000 5 C 2.429422 2.822764 2.503322 1.458682 0.000000 6 C 1.447995 2.437286 2.862119 2.456982 1.354179 7 H 4.052075 2.705846 2.149465 3.463702 4.644590 8 H 1.090167 2.136944 3.458431 3.937703 3.391920 9 H 2.134643 1.089250 2.183231 3.470569 3.911952 10 C 3.695548 2.459919 1.371816 2.471758 3.770029 11 C 4.214500 3.760694 2.462091 1.370601 2.456715 12 H 3.432834 3.913254 3.476020 2.182145 1.090639 13 H 2.180728 3.397266 3.948791 3.456617 2.138347 14 H 4.860518 4.631637 3.451485 2.152224 2.710306 15 S 4.802464 3.877196 2.887718 3.231770 4.359213 16 O 5.999343 4.911817 3.923967 4.444524 5.693812 17 O 4.781316 4.136524 2.970340 2.602165 3.612719 18 H 4.925708 4.220574 2.780438 2.171488 3.457352 19 H 4.603939 3.444137 2.163397 2.797161 4.233102 6 7 8 9 10 6 C 0.000000 7 H 4.875100 0.000000 8 H 2.179465 4.770882 0.000000 9 H 3.437640 2.453266 2.491521 0.000000 10 C 4.228662 1.082551 4.592830 2.664022 0.000000 11 C 3.693371 3.961958 5.303319 4.633153 2.881879 12 H 2.135012 5.590112 4.304888 5.002379 4.641136 13 H 1.087666 5.934974 2.463473 4.306839 5.314600 14 H 4.052805 5.023870 5.923403 5.575913 3.949084 15 S 5.013059 2.806042 5.697585 4.205847 2.345440 16 O 6.347076 3.054556 6.849214 5.008283 2.940134 17 O 4.561779 3.727515 5.783063 4.782027 2.898798 18 H 4.615569 3.710583 6.008998 4.923596 2.681692 19 H 4.934621 1.792864 5.555972 3.700333 1.085064 11 12 13 14 15 11 C 0.000000 12 H 2.660482 0.000000 13 H 4.591095 2.495370 0.000000 14 H 1.083795 2.462999 4.774929 0.000000 15 S 3.101491 4.964215 5.992752 3.795993 0.000000 16 O 4.145986 6.299401 7.357728 4.848667 1.427903 17 O 2.076562 3.949855 5.467394 2.489518 1.454049 18 H 1.083924 3.719250 5.570545 1.811215 2.984963 19 H 2.706298 4.940060 6.016084 3.734434 2.519626 16 17 18 19 16 O 0.000000 17 O 2.598201 0.000000 18 H 3.690845 2.206786 0.000000 19 H 2.808023 2.875916 2.112102 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 2.717827 -1.140540 -0.450249 2 6 0 1.564123 -1.555382 0.124969 3 6 0 0.583729 -0.605735 0.646360 4 6 0 0.885431 0.815850 0.513517 5 6 0 2.131074 1.196849 -0.142964 6 6 0 3.010815 0.270409 -0.591924 7 1 0 -0.892344 -2.093480 1.123882 8 1 0 3.456545 -1.850465 -0.822763 9 1 0 1.334658 -2.614344 0.236370 10 6 0 -0.633162 -1.042585 1.104855 11 6 0 -0.043008 1.766603 0.849103 12 1 0 2.329317 2.264209 -0.247541 13 1 0 3.948286 0.551075 -1.066677 14 1 0 0.066990 2.805799 0.561730 15 16 0 -1.982914 -0.169263 -0.602942 16 8 0 -3.254742 -0.650284 -0.167076 17 8 0 -1.458007 1.185902 -0.555417 18 1 0 -0.867593 1.594588 1.531277 19 1 0 -1.248209 -0.466922 1.788736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0125909 0.6912097 0.5921482 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 337.3543415373 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\xylene_new_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003599 0.001097 0.001773 Ang= 0.48 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) = -0.372758916006E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-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 0.000058905 0.000065465 -0.000029466 2 6 -0.000080884 0.000029778 0.000081337 3 6 0.000377368 0.000141635 -0.000136239 4 6 0.000117100 -0.000174237 -0.000057448 5 6 -0.000058317 0.000017962 0.000043885 6 6 0.000016168 -0.000078275 -0.000005362 7 1 0.000031894 -0.000078698 0.000076551 8 1 -0.000001000 -0.000000473 -0.000002877 9 1 0.000000280 -0.000001757 -0.000002472 10 6 -0.000338207 -0.000085707 -0.000041730 11 6 -0.000198448 0.000058625 -0.000058472 12 1 0.000000018 0.000000695 -0.000001243 13 1 0.000000890 0.000000656 -0.000001928 14 1 -0.000004181 0.000002557 -0.000007351 15 16 -0.000036212 -0.000092996 -0.000134058 16 8 -0.000073425 -0.000028862 0.000046473 17 8 0.000160820 0.000207994 0.000101755 18 1 0.000006054 0.000005855 0.000023077 19 1 0.000021178 0.000009783 0.000105568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377368 RMS 0.000100359 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 0.000349519 RMS 0.000074003 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 --- -0.04062 0.00531 0.00669 0.00854 0.01077 Eigenvalues --- 0.01494 0.01740 0.01923 0.02255 0.02284 Eigenvalues --- 0.02391 0.02720 0.02812 0.03044 0.03231 Eigenvalues --- 0.03431 0.05980 0.07377 0.07954 0.08798 Eigenvalues --- 0.09436 0.10343 0.10712 0.10943 0.11153 Eigenvalues --- 0.11203 0.13465 0.14781 0.14937 0.16348 Eigenvalues --- 0.18328 0.21418 0.25267 0.26237 0.26415 Eigenvalues --- 0.26606 0.27227 0.27449 0.27680 0.28041 Eigenvalues --- 0.30702 0.40029 0.40709 0.43297 0.44806 Eigenvalues --- 0.49150 0.60461 0.64312 0.68066 0.70955 Eigenvalues --- 0.84498 Eigenvectors required to have negative eigenvalues: R16 D20 D27 D18 D30 1 -0.68362 -0.32843 0.29186 -0.26709 0.24315 R20 R19 A27 D35 R7 1 -0.15972 0.15061 -0.14764 0.11524 0.11413 RFO step: Lambda0=5.082813205D-07 Lambda=-1.02935628D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126263 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00005 0.00000 0.00000 0.00000 2.55917 R2 2.73631 -0.00007 0.00000 0.00002 0.00002 2.73634 R3 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06010 R4 2.76110 -0.00006 0.00000 0.00001 0.00001 2.76111 R5 2.05839 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75769 -0.00002 0.00000 0.00017 0.00017 2.75786 R7 2.59236 0.00035 0.00000 0.00002 0.00002 2.59237 R8 2.75651 -0.00003 0.00000 0.00006 0.00006 2.75657 R9 2.59006 0.00020 0.00000 -0.00014 -0.00014 2.58992 R10 2.55903 0.00003 0.00000 -0.00002 -0.00002 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.04573 0.00007 0.00000 0.00008 0.00008 2.04580 R14 2.05047 0.00006 0.00000 0.00000 0.00000 2.05048 R15 2.04808 0.00000 0.00000 -0.00003 -0.00003 2.04804 R16 3.92413 -0.00007 0.00000 0.00183 0.00183 3.92597 R17 2.04832 0.00002 0.00000 -0.00002 -0.00002 2.04830 R18 2.69835 0.00009 0.00000 -0.00009 -0.00009 2.69826 R19 2.74776 0.00016 0.00000 -0.00026 -0.00026 2.74749 R20 4.17022 0.00000 0.00000 0.00109 0.00109 4.17132 A1 2.10880 -0.00001 0.00000 -0.00002 -0.00002 2.10878 A2 2.12108 0.00001 0.00000 0.00002 0.00002 2.12110 A3 2.05331 0.00001 0.00000 0.00000 0.00000 2.05331 A4 2.12245 0.00002 0.00000 0.00004 0.00004 2.12249 A5 2.11848 -0.00001 0.00000 -0.00003 -0.00003 2.11845 A6 2.04208 -0.00001 0.00000 -0.00001 -0.00001 2.04207 A7 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A8 2.10309 -0.00007 0.00000 -0.00007 -0.00007 2.10302 A9 2.12238 0.00008 0.00000 0.00017 0.00017 2.12255 A10 2.06231 -0.00001 0.00000 -0.00006 -0.00006 2.06225 A11 2.10995 0.00013 0.00000 0.00023 0.00023 2.11018 A12 2.10304 -0.00012 0.00000 -0.00007 -0.00007 2.10298 A13 2.12385 0.00002 0.00000 0.00002 0.00002 2.12387 A14 2.04204 -0.00001 0.00000 -0.00002 -0.00002 2.04202 A15 2.11725 -0.00001 0.00000 0.00000 0.00000 2.11725 A16 2.09756 -0.00001 0.00000 0.00003 0.00003 2.09759 A17 2.05844 0.00001 0.00000 -0.00002 -0.00002 2.05842 A18 2.12717 0.00001 0.00000 -0.00001 -0.00001 2.12717 A19 2.12632 -0.00002 0.00000 0.00005 0.00005 2.12637 A20 2.14661 -0.00004 0.00000 0.00003 0.00003 2.14664 A21 1.94790 0.00001 0.00000 0.00010 0.00010 1.94801 A22 2.13112 -0.00002 0.00000 0.00011 0.00011 2.13123 A23 1.67297 0.00021 0.00000 0.00011 0.00011 1.67308 A24 2.16438 -0.00002 0.00000 -0.00001 -0.00001 2.16436 A25 1.72942 -0.00018 0.00000 -0.00054 -0.00054 1.72888 A26 1.97823 0.00003 0.00000 0.00000 -0.00001 1.97822 A27 2.24660 -0.00002 0.00000 0.00039 0.00039 2.24699 A28 2.12789 0.00015 0.00000 0.00039 0.00039 2.12828 A29 1.87558 0.00011 0.00000 0.00060 0.00060 1.87619 D1 -0.02027 0.00002 0.00000 0.00015 0.00015 -0.02012 D2 -3.14132 0.00002 0.00000 -0.00002 -0.00002 -3.14134 D3 3.12220 0.00000 0.00000 0.00014 0.00014 3.12235 D4 0.00115 0.00001 0.00000 -0.00003 -0.00003 0.00113 D5 0.00470 -0.00001 0.00000 0.00015 0.00015 0.00484 D6 -3.13493 -0.00001 0.00000 0.00012 0.00012 -3.13481 D7 -3.13774 0.00001 0.00000 0.00015 0.00015 -3.13759 D8 0.00582 0.00000 0.00000 0.00013 0.00013 0.00594 D9 0.01052 0.00000 0.00000 -0.00049 -0.00049 0.01003 D10 3.02955 0.00005 0.00000 0.00035 0.00035 3.02990 D11 3.13243 -0.00001 0.00000 -0.00033 -0.00033 3.13210 D12 -0.13172 0.00004 0.00000 0.00051 0.00051 -0.13122 D13 0.01354 -0.00002 0.00000 0.00054 0.00054 0.01409 D14 3.02119 0.00001 0.00000 0.00140 0.00140 3.02258 D15 -3.00405 -0.00006 0.00000 -0.00029 -0.00029 -3.00434 D16 0.00360 -0.00003 0.00000 0.00057 0.00057 0.00416 D17 0.03314 0.00005 0.00000 0.00048 0.00048 0.03362 D18 2.77129 -0.00010 0.00000 0.00107 0.00107 2.77236 D19 3.04708 0.00010 0.00000 0.00134 0.00134 3.04842 D20 -0.49796 -0.00005 0.00000 0.00193 0.00193 -0.49603 D21 -0.02926 0.00003 0.00000 -0.00028 -0.00028 -0.02954 D22 3.12351 0.00002 0.00000 -0.00030 -0.00030 3.12321 D23 -3.03746 -0.00002 0.00000 -0.00115 -0.00115 -3.03861 D24 0.11532 -0.00003 0.00000 -0.00117 -0.00117 0.11414 D25 -2.90301 -0.00009 0.00000 -0.00088 -0.00088 -2.90389 D26 -1.07770 -0.00017 0.00000 -0.00143 -0.00143 -1.07913 D27 0.39590 0.00000 0.00000 -0.00168 -0.00168 0.39422 D28 0.10152 -0.00005 0.00000 -0.00001 -0.00001 0.10151 D29 1.92683 -0.00013 0.00000 -0.00056 -0.00056 1.92627 D30 -2.88277 0.00004 0.00000 -0.00080 -0.00080 -2.88357 D31 0.02050 -0.00002 0.00000 -0.00007 -0.00007 0.02043 D32 -3.12313 -0.00001 0.00000 -0.00005 -0.00005 -3.12318 D33 -3.13275 -0.00001 0.00000 -0.00005 -0.00005 -3.13280 D34 0.00680 0.00000 0.00000 -0.00002 -0.00002 0.00677 D35 0.98915 0.00002 0.00000 -0.00044 -0.00044 0.98871 D36 -3.13194 0.00001 0.00000 -0.00042 -0.00042 -3.13237 D37 1.82097 -0.00001 0.00000 -0.00115 -0.00115 1.81981 D38 1.33252 -0.00003 0.00000 -0.00118 -0.00118 1.33134 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.004237 0.001800 NO RMS Displacement 0.001263 0.001200 NO Predicted change in Energy=-2.605344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833868 -0.044341 0.001274 2 6 0 -1.981767 -0.467230 0.582217 3 6 0 -2.964427 0.475427 1.111966 4 6 0 -2.671280 1.899133 0.981706 5 6 0 -1.431750 2.288885 0.318749 6 6 0 -0.549645 1.368630 -0.138197 7 1 0 -4.428666 -1.022211 1.595299 8 1 0 -0.093433 -0.749065 -0.377631 9 1 0 -2.204620 -1.527777 0.691998 10 6 0 -4.175890 0.030297 1.576855 11 6 0 -3.602189 2.843944 1.326795 12 1 0 -1.240074 3.357621 0.216012 13 1 0 0.383332 1.655855 -0.617865 14 1 0 -3.499262 3.884762 1.042755 15 16 0 -5.542244 0.904860 -0.123092 16 8 0 -6.808400 0.414913 0.319150 17 8 0 -5.023589 2.262160 -0.072237 18 1 0 -4.421947 2.665046 2.012990 19 1 0 -4.790546 0.601062 2.265181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354253 0.000000 3 C 2.458267 1.461115 0.000000 4 C 2.848582 2.496937 1.459398 0.000000 5 C 2.429444 2.822783 2.503382 1.458716 0.000000 6 C 1.448006 2.437283 2.862148 2.457021 1.354170 7 H 4.052125 2.705856 2.149541 3.463980 4.644830 8 H 1.090160 2.136947 3.458452 3.937772 3.391928 9 H 2.134629 1.089255 2.183233 3.470651 3.911975 10 C 3.695556 2.459881 1.371826 2.471964 3.770193 11 C 4.214593 3.760856 2.462269 1.370527 2.456634 12 H 3.432851 3.913272 3.476086 2.182161 1.090638 13 H 2.180728 3.397260 3.948824 3.456655 2.138339 14 H 4.860747 4.631924 3.451725 2.152209 2.710280 15 S 4.804711 3.880347 2.890488 3.232892 4.359692 16 O 6.000582 4.913631 3.925347 4.444958 5.693868 17 O 4.783211 4.138909 2.972357 2.603064 3.613156 18 H 4.925656 4.220515 2.780403 2.171406 3.457344 19 H 4.604033 3.444250 2.163423 2.797067 4.233066 6 7 8 9 10 6 C 0.000000 7 H 4.875236 0.000000 8 H 2.179470 4.770881 0.000000 9 H 3.437635 2.453147 2.491508 0.000000 10 C 4.228734 1.082593 4.592807 2.663921 0.000000 11 C 3.693342 3.962615 5.303409 4.633370 2.882408 12 H 2.135004 5.590392 4.304889 5.002402 4.641336 13 H 1.087670 5.935103 2.463464 4.306825 5.314672 14 H 4.052877 5.024687 5.923641 5.576263 3.949683 15 S 5.014115 2.811855 5.699983 4.209731 2.349810 16 O 6.347500 3.058924 6.850630 5.010774 2.942764 17 O 4.562776 3.731180 5.785083 4.784796 2.901606 18 H 4.615520 3.710846 6.008932 4.923548 2.681914 19 H 4.934635 1.792963 5.556093 3.700524 1.085066 11 12 13 14 15 11 C 0.000000 12 H 2.660318 0.000000 13 H 4.591038 2.495356 0.000000 14 H 1.083778 2.462786 4.774957 0.000000 15 S 3.102585 4.963839 5.993433 3.796418 0.000000 16 O 4.146725 6.298922 7.357916 4.849108 1.427858 17 O 2.077532 3.949444 5.468099 2.489903 1.453910 18 H 1.083915 3.719289 5.570508 1.811190 2.985995 19 H 2.706156 4.939996 6.016107 3.734223 2.522140 16 17 18 19 16 O 0.000000 17 O 2.598279 0.000000 18 H 3.691524 2.207365 0.000000 19 H 2.809523 2.876991 2.111751 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 2.718940 -1.139291 -0.451338 2 6 0 1.565917 -1.555264 0.124426 3 6 0 0.584806 -0.606620 0.646301 4 6 0 0.885329 0.815350 0.513895 5 6 0 2.130275 1.197540 -0.143292 6 6 0 3.010540 0.271961 -0.592974 7 1 0 -0.889053 -2.096109 1.125558 8 1 0 3.458124 -1.848472 -0.824325 9 1 0 1.337500 -2.614463 0.235781 10 6 0 -0.631251 -1.044847 1.105723 11 6 0 -0.043013 1.765414 0.851391 12 1 0 2.327515 2.265092 -0.247795 13 1 0 3.947458 0.553546 -1.068283 14 1 0 0.066340 2.804980 0.565176 15 16 0 -1.984186 -0.168437 -0.603978 16 8 0 -3.255021 -0.651284 -0.167384 17 8 0 -1.459461 1.186556 -0.553863 18 1 0 -0.867336 1.592175 1.533557 19 1 0 -1.246975 -0.469385 1.789166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111977 0.6907839 0.5919030 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 337.3097653421 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\xylene_new_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000419 -0.000109 -0.000173 Ang= -0.05 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) = -0.372776186390E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005772 -0.000006690 0.000002827 2 6 0.000008688 -0.000003543 -0.000008795 3 6 -0.000036710 -0.000013506 0.000007304 4 6 -0.000010792 0.000021377 0.000005922 5 6 0.000005745 -0.000001940 -0.000005300 6 6 -0.000001405 0.000008190 0.000000383 7 1 -0.000008378 0.000010297 -0.000010929 8 1 0.000000258 0.000000025 0.000000252 9 1 -0.000000171 0.000000143 0.000000225 10 6 0.000031430 0.000009660 0.000008606 11 6 0.000025939 -0.000004437 0.000009752 12 1 -0.000000044 0.000000026 0.000000057 13 1 -0.000000118 -0.000000118 0.000000072 14 1 0.000001496 0.000000127 0.000000894 15 16 0.000015207 0.000001143 0.000027375 16 8 0.000005248 0.000002289 -0.000007690 17 8 -0.000021342 -0.000020593 -0.000011133 18 1 -0.000002195 -0.000001200 -0.000004347 19 1 -0.000007085 -0.000001250 -0.000015474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036710 RMS 0.000011249 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 0.000059441 RMS 0.000014460 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 --- -0.04426 0.00528 0.00644 0.00836 0.01075 Eigenvalues --- 0.01493 0.01740 0.01931 0.02257 0.02286 Eigenvalues --- 0.02405 0.02755 0.02816 0.03038 0.03202 Eigenvalues --- 0.03428 0.05989 0.07390 0.07950 0.08801 Eigenvalues --- 0.09495 0.10346 0.10715 0.10943 0.11153 Eigenvalues --- 0.11203 0.13486 0.14781 0.14937 0.16360 Eigenvalues --- 0.18400 0.21424 0.25300 0.26237 0.26414 Eigenvalues --- 0.26606 0.27228 0.27448 0.27678 0.28041 Eigenvalues --- 0.30680 0.40044 0.40710 0.43343 0.44819 Eigenvalues --- 0.49186 0.60584 0.64312 0.68072 0.70959 Eigenvalues --- 0.85048 Eigenvectors required to have negative eigenvalues: R16 D20 D27 D18 D30 1 -0.68583 -0.33165 0.29902 -0.26858 0.24700 R20 R19 A27 R7 D35 1 -0.16565 0.14637 -0.14098 0.11341 0.10989 RFO step: Lambda0=8.736017881D-10 Lambda=-4.16673175D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021881 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73634 0.00001 0.00000 -0.00001 -0.00001 2.73633 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 0.00001 0.00000 -0.00001 -0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 0.00000 0.00000 -0.00002 -0.00002 2.75784 R7 2.59237 -0.00003 0.00000 0.00003 0.00003 2.59241 R8 2.75657 0.00000 0.00000 -0.00001 -0.00001 2.75656 R9 2.58992 -0.00003 0.00000 0.00001 0.00001 2.58994 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 -0.00001 0.00000 0.00000 0.00000 2.04580 R14 2.05048 -0.00001 0.00000 0.00001 0.00001 2.05049 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92597 0.00000 0.00000 0.00001 0.00001 3.92598 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04831 R18 2.69826 -0.00001 0.00000 0.00002 0.00002 2.69828 R19 2.74749 -0.00001 0.00000 0.00005 0.00005 2.74754 R20 4.17132 0.00000 0.00000 -0.00017 -0.00017 4.17114 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12248 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 A7 2.05097 0.00000 0.00000 0.00001 0.00001 2.05098 A8 2.10302 0.00002 0.00000 0.00002 0.00002 2.10303 A9 2.12255 -0.00002 0.00000 -0.00003 -0.00003 2.12251 A10 2.06225 0.00001 0.00000 0.00000 0.00000 2.06225 A11 2.11018 -0.00004 0.00000 -0.00003 -0.00003 2.11015 A12 2.10298 0.00003 0.00000 0.00002 0.00002 2.10299 A13 2.12387 -0.00001 0.00000 -0.00001 -0.00001 2.12386 A14 2.04202 0.00000 0.00000 0.00000 0.00000 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 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12637 0.00001 0.00000 0.00001 0.00001 2.12638 A20 2.14664 0.00001 0.00000 0.00000 0.00000 2.14664 A21 1.94801 -0.00001 0.00000 -0.00004 -0.00004 1.94797 A22 2.13123 0.00001 0.00000 -0.00002 -0.00002 2.13121 A23 1.67308 -0.00006 0.00000 -0.00007 -0.00007 1.67301 A24 2.16436 0.00000 0.00000 0.00001 0.00001 2.16438 A25 1.72888 0.00005 0.00000 0.00016 0.00016 1.72904 A26 1.97822 -0.00001 0.00000 0.00001 0.00001 1.97823 A27 2.24699 0.00000 0.00000 -0.00005 -0.00005 2.24695 A28 2.12828 -0.00004 0.00000 -0.00004 -0.00004 2.12823 A29 1.87619 -0.00003 0.00000 0.00006 0.00006 1.87625 D1 -0.02012 0.00000 0.00000 -0.00002 -0.00002 -0.02014 D2 -3.14134 -0.00001 0.00000 -0.00002 -0.00002 -3.14135 D3 3.12235 0.00000 0.00000 -0.00001 -0.00001 3.12233 D4 0.00113 0.00000 0.00000 -0.00001 -0.00001 0.00112 D5 0.00484 0.00000 0.00000 0.00003 0.00003 0.00487 D6 -3.13481 0.00000 0.00000 0.00004 0.00004 -3.13477 D7 -3.13759 0.00000 0.00000 0.00002 0.00002 -3.13757 D8 0.00594 0.00000 0.00000 0.00003 0.00003 0.00598 D9 0.01003 0.00000 0.00000 -0.00002 -0.00002 0.01001 D10 3.02990 -0.00001 0.00000 -0.00010 -0.00010 3.02980 D11 3.13210 0.00000 0.00000 -0.00003 -0.00003 3.13207 D12 -0.13122 -0.00001 0.00000 -0.00010 -0.00010 -0.13132 D13 0.01409 0.00001 0.00000 0.00006 0.00006 0.01415 D14 3.02258 0.00000 0.00000 -0.00001 -0.00001 3.02258 D15 -3.00434 0.00001 0.00000 0.00013 0.00013 -3.00421 D16 0.00416 0.00001 0.00000 0.00006 0.00006 0.00423 D17 0.03362 -0.00001 0.00000 -0.00004 -0.00004 0.03359 D18 2.77236 0.00002 0.00000 -0.00013 -0.00013 2.77223 D19 3.04842 -0.00002 0.00000 -0.00011 -0.00011 3.04831 D20 -0.49603 0.00001 0.00000 -0.00020 -0.00020 -0.49624 D21 -0.02954 -0.00001 0.00000 -0.00006 -0.00006 -0.02960 D22 3.12321 0.00000 0.00000 -0.00007 -0.00007 3.12315 D23 -3.03861 0.00000 0.00000 0.00001 0.00001 -3.03860 D24 0.11414 0.00001 0.00000 0.00000 0.00000 0.11415 D25 -2.90389 0.00002 0.00000 0.00007 0.00007 -2.90382 D26 -1.07913 0.00004 0.00000 0.00021 0.00021 -1.07892 D27 0.39422 0.00000 0.00000 0.00004 0.00004 0.39426 D28 0.10151 0.00001 0.00000 0.00000 0.00000 0.10151 D29 1.92627 0.00003 0.00000 0.00014 0.00014 1.92641 D30 -2.88357 -0.00001 0.00000 -0.00003 -0.00003 -2.88360 D31 0.02043 0.00000 0.00000 0.00001 0.00001 0.02044 D32 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12318 D33 -3.13280 0.00000 0.00000 0.00002 0.00002 -3.13278 D34 0.00677 0.00000 0.00000 0.00001 0.00001 0.00678 D35 0.98871 -0.00001 0.00000 -0.00025 -0.00025 0.98845 D36 -3.13237 -0.00001 0.00000 -0.00025 -0.00025 -3.13262 D37 1.81981 0.00001 0.00000 0.00060 0.00060 1.82041 D38 1.33134 0.00001 0.00000 0.00051 0.00051 1.33185 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000970 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-2.039686D-08 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(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,17) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R20 R(17,18) 2.2074 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6098 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.002 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5118 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.494 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.613 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.158 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9044 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4917 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6887 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9989 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8322 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9934 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6126 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1105 -DE/DX = 0.0 ! ! A23 A(4,11,17) 95.8605 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 124.009 -DE/DX = 0.0 ! ! A25 A(14,11,17) 99.0573 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3439 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7433 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.9413 -DE/DX = 0.0 ! ! A29 A(15,17,18) 107.4975 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1527 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9853 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8972 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2775 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6115 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7706 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3405 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5746 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.6005 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.456 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5182 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8071 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1814 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1358 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2385 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 1.9265 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 158.8444 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 174.6617 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -28.4205 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6926 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9468 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0996 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5398 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3807 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -61.8296 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.587 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8159 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 110.3671 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2164 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1704 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9451 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4964 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3881 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 56.6487 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) -179.4713 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) 104.2676 -DE/DX = 0.0 ! ! D38 D(16,15,17,18) 76.2799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833868 -0.044341 0.001274 2 6 0 -1.981767 -0.467230 0.582217 3 6 0 -2.964427 0.475427 1.111966 4 6 0 -2.671280 1.899133 0.981706 5 6 0 -1.431750 2.288885 0.318749 6 6 0 -0.549645 1.368630 -0.138197 7 1 0 -4.428666 -1.022211 1.595299 8 1 0 -0.093433 -0.749065 -0.377631 9 1 0 -2.204620 -1.527777 0.691998 10 6 0 -4.175890 0.030297 1.576855 11 6 0 -3.602189 2.843944 1.326795 12 1 0 -1.240074 3.357621 0.216012 13 1 0 0.383332 1.655855 -0.617865 14 1 0 -3.499262 3.884762 1.042755 15 16 0 -5.542244 0.904860 -0.123092 16 8 0 -6.808400 0.414913 0.319150 17 8 0 -5.023589 2.262160 -0.072237 18 1 0 -4.421947 2.665046 2.012990 19 1 0 -4.790546 0.601062 2.265181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354253 0.000000 3 C 2.458267 1.461115 0.000000 4 C 2.848582 2.496937 1.459398 0.000000 5 C 2.429444 2.822783 2.503382 1.458716 0.000000 6 C 1.448006 2.437283 2.862148 2.457021 1.354170 7 H 4.052125 2.705856 2.149541 3.463980 4.644830 8 H 1.090160 2.136947 3.458452 3.937772 3.391928 9 H 2.134629 1.089255 2.183233 3.470651 3.911975 10 C 3.695556 2.459881 1.371826 2.471964 3.770193 11 C 4.214593 3.760856 2.462269 1.370527 2.456634 12 H 3.432851 3.913272 3.476086 2.182161 1.090638 13 H 2.180728 3.397260 3.948824 3.456655 2.138339 14 H 4.860747 4.631924 3.451725 2.152209 2.710280 15 S 4.804711 3.880347 2.890488 3.232892 4.359692 16 O 6.000582 4.913631 3.925347 4.444958 5.693868 17 O 4.783211 4.138909 2.972357 2.603064 3.613156 18 H 4.925656 4.220515 2.780403 2.171406 3.457344 19 H 4.604033 3.444250 2.163423 2.797067 4.233066 6 7 8 9 10 6 C 0.000000 7 H 4.875236 0.000000 8 H 2.179470 4.770881 0.000000 9 H 3.437635 2.453147 2.491508 0.000000 10 C 4.228734 1.082593 4.592807 2.663921 0.000000 11 C 3.693342 3.962615 5.303409 4.633370 2.882408 12 H 2.135004 5.590392 4.304889 5.002402 4.641336 13 H 1.087670 5.935103 2.463464 4.306825 5.314672 14 H 4.052877 5.024687 5.923641 5.576263 3.949683 15 S 5.014115 2.811855 5.699983 4.209731 2.349810 16 O 6.347500 3.058924 6.850630 5.010774 2.942764 17 O 4.562776 3.731180 5.785083 4.784796 2.901606 18 H 4.615520 3.710846 6.008932 4.923548 2.681914 19 H 4.934635 1.792963 5.556093 3.700524 1.085066 11 12 13 14 15 11 C 0.000000 12 H 2.660318 0.000000 13 H 4.591038 2.495356 0.000000 14 H 1.083778 2.462786 4.774957 0.000000 15 S 3.102585 4.963839 5.993433 3.796418 0.000000 16 O 4.146725 6.298922 7.357916 4.849108 1.427858 17 O 2.077532 3.949444 5.468099 2.489903 1.453910 18 H 1.083915 3.719289 5.570508 1.811190 2.985995 19 H 2.706156 4.939996 6.016107 3.734223 2.522140 16 17 18 19 16 O 0.000000 17 O 2.598279 0.000000 18 H 3.691524 2.207365 0.000000 19 H 2.809523 2.876991 2.111751 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 2.718940 -1.139291 -0.451338 2 6 0 1.565917 -1.555264 0.124426 3 6 0 0.584806 -0.606620 0.646301 4 6 0 0.885329 0.815350 0.513895 5 6 0 2.130275 1.197540 -0.143292 6 6 0 3.010540 0.271961 -0.592974 7 1 0 -0.889053 -2.096109 1.125558 8 1 0 3.458124 -1.848472 -0.824325 9 1 0 1.337500 -2.614463 0.235781 10 6 0 -0.631251 -1.044847 1.105723 11 6 0 -0.043013 1.765414 0.851391 12 1 0 2.327515 2.265092 -0.247795 13 1 0 3.947458 0.553546 -1.068283 14 1 0 0.066340 2.804980 0.565176 15 16 0 -1.984186 -0.168437 -0.603978 16 8 0 -3.255021 -0.651284 -0.167384 17 8 0 -1.459461 1.186556 -0.553863 18 1 0 -0.867336 1.592175 1.533557 19 1 0 -1.246975 -0.469385 1.789166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111977 0.6907839 0.5919030 ********************************************************************** 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 -- -1.16876 -1.10166 -1.08060 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84888 -0.77588 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63684 -0.61352 -0.59374 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51863 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44368 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38039 -0.34389 -0.31284 Alpha virt. eigenvalues -- -0.03880 -0.01314 0.02282 0.03064 0.04072 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13866 0.14013 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17960 0.18552 0.18988 0.20317 Alpha virt. eigenvalues -- 0.20571 0.20986 0.21090 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23447 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259755 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795560 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142478 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069813 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221118 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.823329 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858729 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839421 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543365 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089283 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845520 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852232 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801920 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633085 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638719 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821442 Mulliken charges: 1 1 C -0.055145 2 C -0.259755 3 C 0.204440 4 C -0.142478 5 C -0.069813 6 C -0.221118 7 H 0.176671 8 H 0.141271 9 H 0.160579 10 C -0.543365 11 C -0.089283 12 H 0.143322 13 H 0.154480 14 H 0.147768 15 S 1.198080 16 O -0.633085 17 O -0.638719 18 H 0.147592 19 H 0.178558 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086127 2 C -0.099177 3 C 0.204440 4 C -0.142478 5 C 0.073509 6 C -0.066638 10 C -0.188136 11 C 0.206077 15 S 1.198080 16 O -0.633085 17 O -0.638719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8178 Y= 0.5584 Z= -0.3824 Tot= 2.8980 N-N= 3.373097653421D+02 E-N=-6.031366880020D+02 KE=-3.430460753862D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|CYY113|30-Oct-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.8338684094,-0.0443413993,0. 0012736187|C,-1.9817665826,-0.467230021,0.5822167318|C,-2.9644266917,0 .4754265458,1.1119660525|C,-2.6712796794,1.8991331989,0.9817059263|C,- 1.4317495262,2.2888846315,0.3187492672|C,-0.5496449111,1.3686295042,-0 .1381967132|H,-4.42866564,-1.0222110476,1.595299421|H,-0.0934326476,-0 .7490650197,-0.3776314433|H,-2.2046195265,-1.5277772942,0.6919982228|C ,-4.175889754,0.0302966181,1.5768553119|C,-3.602188549,2.8439440286,1. 3267947114|H,-1.240073544,3.3576210581,0.2160117674|H,0.3833317427,1.6 558547629,-0.6178645812|H,-3.4992615931,3.8847621225,1.0427550283|S,-5 .5422437708,0.9048601452,-0.1230920668|O,-6.8083997727,0.4149134732,0. 3191502712|O,-5.023588829,2.2621603323,-0.0722371616|H,-4.4219466753,2 .6650459683,2.012989902|H,-4.7905455303,0.6010624222,2.2651807336||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=9.122e-009|RMSF=1.1 25e-005|Dipole=1.1067413,0.2252854,-0.1559051|PG=C01 [X(C8H8O2S1)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. 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 Mon Oct 30 15:53:35 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\xylene_new_ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8338684094,-0.0443413993,0.0012736187 C,0,-1.9817665826,-0.467230021,0.5822167318 C,0,-2.9644266917,0.4754265458,1.1119660525 C,0,-2.6712796794,1.8991331989,0.9817059263 C,0,-1.4317495262,2.2888846315,0.3187492672 C,0,-0.5496449111,1.3686295042,-0.1381967132 H,0,-4.42866564,-1.0222110476,1.595299421 H,0,-0.0934326476,-0.7490650197,-0.3776314433 H,0,-2.2046195265,-1.5277772942,0.6919982228 C,0,-4.175889754,0.0302966181,1.5768553119 C,0,-3.602188549,2.8439440286,1.3267947114 H,0,-1.240073544,3.3576210581,0.2160117674 H,0,0.3833317427,1.6558547629,-0.6178645812 H,0,-3.4992615931,3.8847621225,1.0427550283 S,0,-5.5422437708,0.9048601452,-0.1230920668 O,0,-6.8083997727,0.4149134732,0.3191502712 O,0,-5.023588829,2.2621603323,-0.0722371616 H,0,-4.4219466753,2.6650459683,2.012989902 H,0,-4.7905455303,0.6010624222,2.2651807336 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(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.0775 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(17,18) 2.2074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5298 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6098 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.002 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5118 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.494 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.613 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.158 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9044 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4917 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6887 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9989 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1832 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.939 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8322 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9934 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6126 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1105 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 95.8605 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.009 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 99.0573 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3439 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 128.7433 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 121.9413 calculate D2E/DX2 analytically ! ! A29 A(15,17,18) 107.4975 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1527 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9853 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8972 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0647 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2775 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6115 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7706 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3405 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5746 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6005 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.456 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5182 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8071 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1814 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1358 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2385 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 1.9265 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 158.8444 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 174.6617 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) -28.4205 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6926 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9468 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0996 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5398 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3807 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -61.8296 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.587 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8159 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 110.3671 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2164 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1704 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9451 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4964 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3881 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 56.6487 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) -179.4713 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) 104.2676 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,18) 76.2799 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 -0.833868 -0.044341 0.001274 2 6 0 -1.981767 -0.467230 0.582217 3 6 0 -2.964427 0.475427 1.111966 4 6 0 -2.671280 1.899133 0.981706 5 6 0 -1.431750 2.288885 0.318749 6 6 0 -0.549645 1.368630 -0.138197 7 1 0 -4.428666 -1.022211 1.595299 8 1 0 -0.093433 -0.749065 -0.377631 9 1 0 -2.204620 -1.527777 0.691998 10 6 0 -4.175890 0.030297 1.576855 11 6 0 -3.602189 2.843944 1.326795 12 1 0 -1.240074 3.357621 0.216012 13 1 0 0.383332 1.655855 -0.617865 14 1 0 -3.499262 3.884762 1.042755 15 16 0 -5.542244 0.904860 -0.123092 16 8 0 -6.808400 0.414913 0.319150 17 8 0 -5.023589 2.262160 -0.072237 18 1 0 -4.421947 2.665046 2.012990 19 1 0 -4.790546 0.601062 2.265181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354253 0.000000 3 C 2.458267 1.461115 0.000000 4 C 2.848582 2.496937 1.459398 0.000000 5 C 2.429444 2.822783 2.503382 1.458716 0.000000 6 C 1.448006 2.437283 2.862148 2.457021 1.354170 7 H 4.052125 2.705856 2.149541 3.463980 4.644830 8 H 1.090160 2.136947 3.458452 3.937772 3.391928 9 H 2.134629 1.089255 2.183233 3.470651 3.911975 10 C 3.695556 2.459881 1.371826 2.471964 3.770193 11 C 4.214593 3.760856 2.462269 1.370527 2.456634 12 H 3.432851 3.913272 3.476086 2.182161 1.090638 13 H 2.180728 3.397260 3.948824 3.456655 2.138339 14 H 4.860747 4.631924 3.451725 2.152209 2.710280 15 S 4.804711 3.880347 2.890488 3.232892 4.359692 16 O 6.000582 4.913631 3.925347 4.444958 5.693868 17 O 4.783211 4.138909 2.972357 2.603064 3.613156 18 H 4.925656 4.220515 2.780403 2.171406 3.457344 19 H 4.604033 3.444250 2.163423 2.797067 4.233066 6 7 8 9 10 6 C 0.000000 7 H 4.875236 0.000000 8 H 2.179470 4.770881 0.000000 9 H 3.437635 2.453147 2.491508 0.000000 10 C 4.228734 1.082593 4.592807 2.663921 0.000000 11 C 3.693342 3.962615 5.303409 4.633370 2.882408 12 H 2.135004 5.590392 4.304889 5.002402 4.641336 13 H 1.087670 5.935103 2.463464 4.306825 5.314672 14 H 4.052877 5.024687 5.923641 5.576263 3.949683 15 S 5.014115 2.811855 5.699983 4.209731 2.349810 16 O 6.347500 3.058924 6.850630 5.010774 2.942764 17 O 4.562776 3.731180 5.785083 4.784796 2.901606 18 H 4.615520 3.710846 6.008932 4.923548 2.681914 19 H 4.934635 1.792963 5.556093 3.700524 1.085066 11 12 13 14 15 11 C 0.000000 12 H 2.660318 0.000000 13 H 4.591038 2.495356 0.000000 14 H 1.083778 2.462786 4.774957 0.000000 15 S 3.102585 4.963839 5.993433 3.796418 0.000000 16 O 4.146725 6.298922 7.357916 4.849108 1.427858 17 O 2.077532 3.949444 5.468099 2.489903 1.453910 18 H 1.083915 3.719289 5.570508 1.811190 2.985995 19 H 2.706156 4.939996 6.016107 3.734223 2.522140 16 17 18 19 16 O 0.000000 17 O 2.598279 0.000000 18 H 3.691524 2.207365 0.000000 19 H 2.809523 2.876991 2.111751 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 2.718940 -1.139291 -0.451338 2 6 0 1.565917 -1.555264 0.124426 3 6 0 0.584806 -0.606620 0.646301 4 6 0 0.885329 0.815350 0.513895 5 6 0 2.130275 1.197540 -0.143292 6 6 0 3.010540 0.271961 -0.592974 7 1 0 -0.889053 -2.096109 1.125558 8 1 0 3.458124 -1.848472 -0.824325 9 1 0 1.337500 -2.614463 0.235781 10 6 0 -0.631251 -1.044847 1.105723 11 6 0 -0.043013 1.765414 0.851391 12 1 0 2.327515 2.265092 -0.247795 13 1 0 3.947458 0.553546 -1.068283 14 1 0 0.066340 2.804980 0.565176 15 16 0 -1.984186 -0.168437 -0.603978 16 8 0 -3.255021 -0.651284 -0.167384 17 8 0 -1.459461 1.186556 -0.553863 18 1 0 -0.867336 1.592175 1.533557 19 1 0 -1.246975 -0.469385 1.789166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111977 0.6907839 0.5919030 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 337.3097653421 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\xylene_new_ts.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) = -0.372776186680E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+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=2.20D-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=7.17D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 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 -- -1.16876 -1.10166 -1.08060 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84888 -0.77588 -0.74766 -0.71678 Alpha occ. eigenvalues -- -0.63684 -0.61352 -0.59374 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53150 -0.51863 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45779 -0.44368 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38039 -0.34389 -0.31284 Alpha virt. eigenvalues -- -0.03880 -0.01314 0.02282 0.03064 0.04072 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13866 0.14013 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17960 0.18552 0.18988 0.20317 Alpha virt. eigenvalues -- 0.20571 0.20986 0.21090 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23447 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259755 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795560 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142478 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069813 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221118 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 0.823329 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858729 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839421 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543365 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089283 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845520 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852232 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801920 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633085 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638719 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852408 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821442 Mulliken charges: 1 1 C -0.055145 2 C -0.259755 3 C 0.204440 4 C -0.142478 5 C -0.069813 6 C -0.221118 7 H 0.176671 8 H 0.141271 9 H 0.160579 10 C -0.543365 11 C -0.089283 12 H 0.143322 13 H 0.154480 14 H 0.147768 15 S 1.198080 16 O -0.633085 17 O -0.638719 18 H 0.147592 19 H 0.178558 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086127 2 C -0.099177 3 C 0.204440 4 C -0.142478 5 C 0.073509 6 C -0.066638 10 C -0.188136 11 C 0.206077 15 S 1.198080 16 O -0.633085 17 O -0.638719 APT charges: 1 1 C 0.118450 2 C -0.407666 3 C 0.488699 4 C -0.430043 5 C 0.039146 6 C -0.438903 7 H 0.227710 8 H 0.172894 9 H 0.183921 10 C -0.885265 11 C 0.039197 12 H 0.161253 13 H 0.200993 14 H 0.185766 15 S 1.399699 16 O -0.835684 17 O -0.536384 18 H 0.129427 19 H 0.186773 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291344 2 C -0.223745 3 C 0.488699 4 C -0.430043 5 C 0.200399 6 C -0.237910 10 C -0.470781 11 C 0.354390 15 S 1.399699 16 O -0.835684 17 O -0.536384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8178 Y= 0.5584 Z= -0.3824 Tot= 2.8980 N-N= 3.373097653421D+02 E-N=-6.031366880177D+02 KE=-3.430460753628D+01 Exact polarizability: 159.939 11.117 117.260 -17.484 0.056 47.186 Approx polarizability: 127.235 14.943 106.592 -18.836 -1.835 37.923 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 --- -351.1865 -1.0395 -0.2834 -0.0455 0.6347 1.0974 Low frequencies --- 2.0785 66.1199 95.9577 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2530544 37.4011944 41.2912912 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 -- -351.1865 66.1199 95.9577 Red. masses -- 7.2553 7.5115 5.8426 Frc consts -- 0.5272 0.0193 0.0317 IR Inten -- 33.3022 3.0327 0.9218 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 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 17 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.16 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7101 158.2566 218.1696 Red. masses -- 5.0052 13.1346 5.5429 Frc consts -- 0.0342 0.1938 0.1554 IR Inten -- 3.9444 6.9466 38.7714 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 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.18 0.13 -0.37 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.02 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.07 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 17 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 7 8 9 A A A Frequencies -- 239.2544 291.8017 303.8784 Red. masses -- 3.7027 10.5258 10.9464 Frc consts -- 0.1249 0.5281 0.5956 IR Inten -- 8.2979 42.1112 109.5748 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 0.00 0.00 -0.16 -0.11 -0.08 -0.44 0.03 -0.15 -0.33 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.05 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.07 -0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.23 -0.09 17 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.13 -0.24 19 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 10 11 12 A A A Frequencies -- 348.0425 419.6565 436.5349 Red. masses -- 2.7365 2.6537 2.5805 Frc consts -- 0.1953 0.2754 0.2897 IR Inten -- 15.4884 4.4399 8.3168 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.12 7 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.08 -0.06 19 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2247 489.3745 558.2110 Red. masses -- 2.8232 4.8019 6.7802 Frc consts -- 0.3342 0.6776 1.2448 IR Inten -- 7.6219 0.5086 1.3798 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 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.5089 712.6399 747.3208 Red. masses -- 1.4188 1.7298 1.1262 Frc consts -- 0.4184 0.5176 0.3706 IR Inten -- 21.3624 0.6907 7.5056 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 -0.09 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 0.05 -0.02 0.14 0.10 -0.02 0.15 0.29 -0.09 0.62 8 1 -0.09 -0.01 -0.14 -0.06 0.01 -0.12 -0.05 0.00 -0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 -0.04 0.01 -0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 -0.05 0.00 -0.10 13 1 -0.03 -0.01 -0.08 -0.10 0.00 -0.21 -0.05 -0.01 -0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 -0.15 -0.05 -0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 18 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 0.13 0.04 0.18 19 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 -0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7754 822.3715 855.4786 Red. masses -- 1.2852 5.2361 2.8854 Frc consts -- 0.5014 2.0864 1.2442 IR Inten -- 51.7799 5.3653 28.4171 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 -0.11 0.01 -0.15 -0.04 0.06 -0.08 0.56 -0.04 0.05 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 -0.12 -0.05 0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 -0.17 0.16 0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 0.11 0.09 -0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 0.07 -0.12 -0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 -0.18 -0.08 0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 -0.08 0.11 0.05 14 1 -0.10 -0.01 -0.08 -0.08 0.06 -0.07 0.50 -0.13 0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 17 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 0.12 -0.02 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 0.13 0.14 0.11 19 1 0.15 -0.08 0.23 0.34 0.16 0.01 0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.4328 897.8453 945.4944 Red. masses -- 4.4249 1.6047 1.5382 Frc consts -- 2.0810 0.7622 0.8102 IR Inten -- 83.9139 16.7406 6.3001 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 0.03 0.09 -0.35 0.10 -0.02 0.02 0.42 -0.05 -0.18 8 1 -0.08 -0.06 0.08 0.20 0.03 0.33 0.02 0.06 -0.18 9 1 0.03 0.13 0.34 0.31 -0.04 0.53 0.08 -0.09 0.02 10 6 0.10 0.07 -0.04 -0.02 0.01 0.00 -0.05 0.11 0.05 11 6 0.06 -0.11 -0.02 0.00 0.03 0.00 -0.06 -0.04 0.06 12 1 -0.25 -0.07 -0.10 -0.22 0.00 -0.42 0.10 0.04 0.12 13 1 -0.21 0.10 -0.26 -0.16 0.01 -0.32 0.00 -0.03 -0.11 14 1 -0.06 -0.17 -0.29 -0.03 0.06 0.10 0.24 -0.12 -0.20 15 16 -0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 16 8 0.19 0.09 -0.06 -0.04 -0.02 0.01 0.01 0.01 0.00 17 8 -0.10 -0.29 0.03 0.02 0.05 -0.01 -0.01 -0.02 0.00 18 1 -0.05 -0.10 -0.16 0.08 -0.04 0.08 -0.17 0.38 -0.02 19 1 -0.14 0.12 -0.31 -0.15 -0.07 -0.06 -0.46 -0.40 0.05 25 26 27 A A A Frequencies -- 955.6418 962.5780 985.6897 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0097 1.4695 3.7690 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 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.28 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 17 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5025 1058.0248 1106.3746 Red. masses -- 1.3831 1.2670 1.7929 Frc consts -- 0.8823 0.8357 1.2930 IR Inten -- 122.6452 19.8053 4.0086 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 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 17 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9234 1178.5905 1194.4509 Red. masses -- 1.3698 11.5736 1.0587 Frc consts -- 1.0989 9.4720 0.8899 IR Inten -- 11.9622 266.7056 1.8173 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 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.06 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4462 1301.9656 1322.5905 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1462 1.2397 IR Inten -- 1.0068 27.0828 23.0370 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 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6765 1382.1894 1448.1114 Red. masses -- 1.9047 1.9546 6.5223 Frc consts -- 2.0747 2.2001 8.0586 IR Inten -- 7.1976 14.5051 16.7437 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 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.8173 1651.1228 1658.8621 Red. masses -- 8.3387 9.6261 9.8553 Frc consts -- 12.1536 15.4618 15.9787 IR Inten -- 140.2423 98.3675 18.0784 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 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.22 0.06 0.04 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 43 44 45 A A A Frequencies -- 1734.2830 2707.7642 2709.9309 Red. masses -- 9.6142 1.0962 1.0939 Frc consts -- 17.0373 4.7356 4.7332 IR Inten -- 48.6514 34.7858 63.6031 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 0.00 -0.02 0.00 -0.02 -0.08 0.00 0.16 0.52 -0.03 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 0.01 0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 0.05 0.05 -0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 -0.03 -0.59 0.14 0.00 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 -0.59 -0.08 0.49 -0.08 -0.01 0.07 19 1 -0.02 -0.01 -0.01 0.07 -0.06 -0.07 -0.49 0.40 0.53 46 47 48 A A A Frequencies -- 2743.8998 2746.8399 2756.4952 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7993 IR Inten -- 62.6049 50.1736 71.8265 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 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.07 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2314 2765.5651 2775.9931 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7895 IR Inten -- 225.2061 209.5334 111.8340 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 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 14 1 0.07 0.69 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 19 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 897.346492612.598673049.04905 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00494 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03315 0.02841 Rotational constants (GHZ): 2.01120 0.69078 0.59190 1 imaginary frequencies ignored. Zero-point vibrational energy 346298.7 (Joules/Mol) 82.76737 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.13 138.06 154.97 227.70 313.90 (Kelvin) 344.23 419.84 437.21 500.75 603.79 628.08 644.89 704.10 803.14 1017.95 1025.33 1075.23 1170.84 1183.21 1230.84 1285.45 1291.80 1360.35 1374.95 1384.93 1418.19 1497.05 1522.26 1591.82 1678.94 1695.73 1718.55 1829.33 1873.24 1902.91 1956.27 1988.66 2083.51 2262.93 2375.59 2386.73 2495.24 3895.86 3898.98 3947.85 3952.09 3965.98 3972.79 3979.03 3994.03 Zero-point correction= 0.131898 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095802 Sum of electronic and zero-point Energies= 0.128170 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.263 27.871 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.535 Vibration 3 0.606 1.943 3.310 Vibration 4 0.621 1.893 2.571 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 0.838 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 0.859062D-44 -44.065975 -101.465658 Total V=0 0.400736D+17 16.602859 38.229495 Vib (Bot) 0.104849D-57 -57.979434 -133.502582 Vib (Bot) 1 0.312082D+01 0.494269 1.138096 Vib (Bot) 2 0.214037D+01 0.330489 0.760979 Vib (Bot) 3 0.190242D+01 0.279308 0.643129 Vib (Bot) 4 0.127814D+01 0.106577 0.245403 Vib (Bot) 5 0.907344D+00 -0.042228 -0.097233 Vib (Bot) 6 0.819828D+00 -0.086277 -0.198661 Vib (Bot) 7 0.654708D+00 -0.183952 -0.423565 Vib (Bot) 8 0.624459D+00 -0.204496 -0.470869 Vib (Bot) 9 0.530779D+00 -0.275087 -0.633410 Vib (Bot) 10 0.418522D+00 -0.378282 -0.871026 Vib (Bot) 11 0.397098D+00 -0.401103 -0.923573 Vib (Bot) 12 0.383143D+00 -0.416639 -0.959347 Vib (Bot) 13 0.338997D+00 -0.469804 -1.081764 Vib (Bot) 14 0.278914D+00 -0.554529 -1.276850 Vib (V=0) 0.489102D+03 2.689399 6.192571 Vib (V=0) 1 0.366062D+01 0.563555 1.297633 Vib (V=0) 2 0.269800D+01 0.431041 0.992509 Vib (V=0) 3 0.246703D+01 0.392175 0.903016 Vib (V=0) 4 0.187245D+01 0.272411 0.627250 Vib (V=0) 5 0.153599D+01 0.186388 0.429175 Vib (V=0) 6 0.146027D+01 0.164433 0.378621 Vib (V=0) 7 0.132380D+01 0.121822 0.280505 Vib (V=0) 8 0.129997D+01 0.113933 0.262340 Vib (V=0) 9 0.122920D+01 0.089621 0.206360 Vib (V=0) 10 0.115204D+01 0.061469 0.141537 Vib (V=0) 11 0.113850D+01 0.056334 0.129714 Vib (V=0) 12 0.112992D+01 0.053047 0.122146 Vib (V=0) 13 0.110409D+01 0.043003 0.099017 Vib (V=0) 14 0.107253D+01 0.030410 0.070023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957073D+06 5.980945 13.771635 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005770 -0.000006686 0.000002825 2 6 0.000008685 -0.000003543 -0.000008795 3 6 -0.000036709 -0.000013509 0.000007306 4 6 -0.000010789 0.000021379 0.000005922 5 6 0.000005741 -0.000001939 -0.000005298 6 6 -0.000001403 0.000008186 0.000000384 7 1 -0.000008378 0.000010297 -0.000010929 8 1 0.000000258 0.000000025 0.000000252 9 1 -0.000000171 0.000000143 0.000000224 10 6 0.000031430 0.000009660 0.000008604 11 6 0.000025939 -0.000004437 0.000009752 12 1 -0.000000044 0.000000026 0.000000057 13 1 -0.000000118 -0.000000118 0.000000072 14 1 0.000001496 0.000000128 0.000000894 15 16 0.000015207 0.000001147 0.000027370 16 8 0.000005248 0.000002286 -0.000007688 17 8 -0.000021344 -0.000020594 -0.000011131 18 1 -0.000002195 -0.000001200 -0.000004348 19 1 -0.000007085 -0.000001251 -0.000015475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036709 RMS 0.000011249 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059441 RMS 0.000014460 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 --- -0.04657 0.00553 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02519 0.02689 0.02820 0.03043 0.03252 Eigenvalues --- 0.03491 0.06190 0.07600 0.07984 0.08864 Eigenvalues --- 0.09857 0.10363 0.10808 0.10943 0.11154 Eigenvalues --- 0.11248 0.13809 0.14800 0.14982 0.16397 Eigenvalues --- 0.19355 0.22326 0.25536 0.26235 0.26445 Eigenvalues --- 0.26656 0.27211 0.27428 0.27737 0.28040 Eigenvalues --- 0.30871 0.40264 0.41078 0.43436 0.45172 Eigenvalues --- 0.49205 0.62169 0.64063 0.67298 0.70974 Eigenvalues --- 0.92123 Eigenvectors required to have negative eigenvalues: R16 D20 D27 D18 D30 1 -0.69475 -0.31215 0.28436 -0.25518 0.24050 R20 R19 A27 R7 R9 1 -0.16529 0.16034 -0.14733 0.12457 0.11183 Angle between quadratic step and forces= 73.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020998 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73634 0.00001 0.00000 0.00000 0.00000 2.73633 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 0.00001 0.00000 -0.00001 -0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 0.00000 0.00000 -0.00001 -0.00001 2.75785 R7 2.59237 -0.00003 0.00000 0.00003 0.00003 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58992 -0.00003 0.00000 0.00001 0.00001 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 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 2.04580 -0.00001 0.00000 0.00000 0.00000 2.04580 R14 2.05048 -0.00001 0.00000 0.00001 0.00001 2.05049 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92597 0.00000 0.00000 0.00006 0.00006 3.92602 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.69826 -0.00001 0.00000 0.00002 0.00002 2.69828 R19 2.74749 -0.00001 0.00000 0.00004 0.00004 2.74753 R20 4.17132 0.00000 0.00000 -0.00020 -0.00020 4.17112 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00001 0.00001 2.05097 A8 2.10302 0.00002 0.00000 0.00001 0.00001 2.10303 A9 2.12255 -0.00002 0.00000 -0.00003 -0.00003 2.12252 A10 2.06225 0.00001 0.00000 0.00000 0.00000 2.06225 A11 2.11018 -0.00004 0.00000 -0.00002 -0.00002 2.11016 A12 2.10298 0.00003 0.00000 0.00001 0.00001 2.10299 A13 2.12387 -0.00001 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 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 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12637 0.00001 0.00000 0.00001 0.00001 2.12638 A20 2.14664 0.00001 0.00000 0.00000 0.00000 2.14664 A21 1.94801 -0.00001 0.00000 -0.00003 -0.00003 1.94797 A22 2.13123 0.00001 0.00000 -0.00001 -0.00001 2.13122 A23 1.67308 -0.00006 0.00000 -0.00003 -0.00003 1.67305 A24 2.16436 0.00000 0.00000 0.00001 0.00001 2.16438 A25 1.72888 0.00005 0.00000 0.00015 0.00015 1.72903 A26 1.97822 -0.00001 0.00000 0.00000 0.00000 1.97823 A27 2.24699 0.00000 0.00000 -0.00003 -0.00003 2.24697 A28 2.12828 -0.00004 0.00000 -0.00004 -0.00004 2.12823 A29 1.87619 -0.00003 0.00000 0.00006 0.00006 1.87624 D1 -0.02012 0.00000 0.00000 -0.00001 -0.00001 -0.02013 D2 -3.14134 -0.00001 0.00000 0.00000 0.00000 -3.14134 D3 3.12235 0.00000 0.00000 -0.00001 -0.00001 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D6 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D7 -3.13759 0.00000 0.00000 0.00000 0.00000 -3.13759 D8 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D9 0.01003 0.00000 0.00000 0.00002 0.00002 0.01004 D10 3.02990 -0.00001 0.00000 -0.00007 -0.00007 3.02983 D11 3.13210 0.00000 0.00000 0.00001 0.00001 3.13211 D12 -0.13122 -0.00001 0.00000 -0.00008 -0.00008 -0.13130 D13 0.01409 0.00001 0.00000 -0.00002 -0.00002 0.01407 D14 3.02258 0.00000 0.00000 -0.00010 -0.00010 3.02249 D15 -3.00434 0.00001 0.00000 0.00007 0.00007 -3.00427 D16 0.00416 0.00001 0.00000 -0.00001 -0.00001 0.00415 D17 0.03362 -0.00001 0.00000 -0.00004 -0.00004 0.03359 D18 2.77236 0.00002 0.00000 -0.00010 -0.00010 2.77225 D19 3.04842 -0.00002 0.00000 -0.00012 -0.00012 3.04830 D20 -0.49603 0.00001 0.00000 -0.00019 -0.00019 -0.49622 D21 -0.02954 -0.00001 0.00000 0.00001 0.00001 -0.02953 D22 3.12321 0.00000 0.00000 0.00001 0.00001 3.12322 D23 -3.03861 0.00000 0.00000 0.00009 0.00009 -3.03852 D24 0.11414 0.00001 0.00000 0.00009 0.00009 0.11423 D25 -2.90389 0.00002 0.00000 0.00009 0.00009 -2.90380 D26 -1.07913 0.00004 0.00000 0.00024 0.00024 -1.07889 D27 0.39422 0.00000 0.00000 0.00006 0.00006 0.39428 D28 0.10151 0.00001 0.00000 0.00001 0.00001 0.10151 D29 1.92627 0.00003 0.00000 0.00016 0.00016 1.92643 D30 -2.88357 -0.00001 0.00000 -0.00002 -0.00002 -2.88359 D31 0.02043 0.00000 0.00000 0.00000 0.00000 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 0.98871 -0.00001 0.00000 -0.00025 -0.00025 0.98845 D36 -3.13237 -0.00001 0.00000 -0.00024 -0.00024 -3.13261 D37 1.81981 0.00001 0.00000 0.00060 0.00060 1.82042 D38 1.33134 0.00001 0.00000 0.00052 0.00052 1.33185 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000961 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.946367D-08 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(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,17) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R20 R(17,18) 2.2074 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6098 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.002 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5118 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.494 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.613 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.158 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9044 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4917 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6887 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9989 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8322 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9934 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6126 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1105 -DE/DX = 0.0 ! ! A23 A(4,11,17) 95.8605 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 124.009 -DE/DX = 0.0 ! ! A25 A(14,11,17) 99.0573 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3439 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7433 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.9413 -DE/DX = 0.0 ! ! A29 A(15,17,18) 107.4975 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1527 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9853 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8972 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2775 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6115 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7706 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3405 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5746 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.6005 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.456 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5182 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8071 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1814 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1358 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2385 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 1.9265 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 158.8444 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 174.6617 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -28.4205 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6926 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9468 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0996 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5398 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3807 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -61.8296 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.587 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8159 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 110.3671 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2164 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1704 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9451 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4964 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3881 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 56.6487 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) -179.4713 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) 104.2676 -DE/DX = 0.0 ! ! D38 D(16,15,17,18) 76.2799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|CYY113|30-Oct-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.8338684094,-0.0443413993,0.0012736187|C,- 1.9817665826,-0.467230021,0.5822167318|C,-2.9644266917,0.4754265458,1. 1119660525|C,-2.6712796794,1.8991331989,0.9817059263|C,-1.4317495262,2 .2888846315,0.3187492672|C,-0.5496449111,1.3686295042,-0.1381967132|H, -4.42866564,-1.0222110476,1.595299421|H,-0.0934326476,-0.7490650197,-0 .3776314433|H,-2.2046195265,-1.5277772942,0.6919982228|C,-4.175889754, 0.0302966181,1.5768553119|C,-3.602188549,2.8439440286,1.3267947114|H,- 1.240073544,3.3576210581,0.2160117674|H,0.3833317427,1.6558547629,-0.6 178645812|H,-3.4992615931,3.8847621225,1.0427550283|S,-5.5422437708,0. 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KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. 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 Mon Oct 30 15:53:41 2017.