Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10492. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_ts_pm 6.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity int=grid=ultrafine --------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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; ------------- ex3 DA ts pm6 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.67502 -1.19549 -0.4591 C -1.5293 -1.5643 0.15477 C -0.5827 -0.57611 0.68063 C -0.91856 0.84445 0.49991 C -2.16798 1.16831 -0.19233 C -3.00494 0.20728 -0.64055 H 0.89257 -2.01578 1.27724 H -3.38523 -1.93166 -0.83568 H -1.27338 -2.61357 0.29801 C 0.60986 -0.97363 1.20269 C -0.04811 1.82798 0.84636 H -2.39531 2.2269 -0.32386 H -3.93886 0.44603 -1.1449 H 0.81835 1.68398 1.47987 O 1.5214 1.19553 -0.55957 O 3.246 -0.71879 -0.19981 S 2.00046 -0.1603 -0.60123 H -0.19825 2.86357 0.56769 H 1.2341 -0.33939 1.82207 Add virtual bond connecting atoms O15 and C11 Dist= 4.16D+00. Add virtual bond connecting atoms O15 and H14 Dist= 4.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3511 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4524 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.466 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4709 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3612 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4646 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3583 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3509 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0879 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0824 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.083 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.2 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0829 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2118 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4386 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4228 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8646 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6759 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.4595 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7707 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4538 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.7671 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3556 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4271 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.9541 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8021 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.4427 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4714 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.8724 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.7059 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4205 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.324 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7012 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9749 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.4419 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.5519 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.9314 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.4465 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 94.9347 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.5453 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 112.8688 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 102.0855 calculate D2E/DX2 analytically ! ! A27 A(11,15,17) 121.8043 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 109.9186 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.79 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.9462 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8569 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.0283 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1176 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1831 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7809 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7925 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2435 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.7607 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.9822 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7199 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.0585 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1374 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0445 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.9898 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0827 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.8037 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -164.0918 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.7539 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 21.958 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.8836 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.5061 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.8525 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.5372 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -15.4792 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.3989 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 169.1209 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 170.7747 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -112.3472 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -4.6251 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.7472 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.2903 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.6608 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3017 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -51.96 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,17) -176.7586 calculate D2E/DX2 analytically ! ! D37 D(11,15,17,16) -109.3099 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,16) -80.4765 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.675019 -1.195494 -0.459102 2 6 0 -1.529298 -1.564303 0.154770 3 6 0 -0.582698 -0.576110 0.680625 4 6 0 -0.918560 0.844448 0.499909 5 6 0 -2.167982 1.168307 -0.192331 6 6 0 -3.004938 0.207283 -0.640552 7 1 0 0.892567 -2.015780 1.277237 8 1 0 -3.385228 -1.931663 -0.835678 9 1 0 -1.273383 -2.613565 0.298010 10 6 0 0.609856 -0.973634 1.202694 11 6 0 -0.048111 1.827979 0.846362 12 1 0 -2.395308 2.226903 -0.323862 13 1 0 -3.938859 0.446029 -1.144896 14 1 0 0.818350 1.683982 1.479870 15 8 0 1.521398 1.195530 -0.559571 16 8 0 3.246001 -0.718791 -0.199805 17 16 0 2.000457 -0.160303 -0.601230 18 1 0 -0.198246 2.863569 0.567686 19 1 0 1.234099 -0.339394 1.822072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351124 0.000000 3 C 2.461792 1.465981 0.000000 4 C 2.857659 2.508825 1.470866 0.000000 5 C 2.432244 2.827641 2.513597 1.464628 0.000000 6 C 1.452430 2.438969 2.868181 2.461626 1.350912 7 H 4.051594 2.707248 2.145927 3.473518 4.654568 8 H 1.090023 2.135513 3.462784 3.946522 3.391961 9 H 2.132775 1.089477 2.185100 3.482028 3.917052 10 C 3.687979 2.454183 1.361164 2.476971 3.774969 11 C 4.212632 3.765606 2.468379 1.358324 2.451102 12 H 3.436470 3.918202 3.485890 2.184162 1.090689 13 H 2.182247 3.396550 3.954885 3.462128 2.136603 14 H 4.924898 4.221220 2.776643 2.163792 3.461265 15 O 4.830839 4.175369 3.017286 2.683123 3.707712 16 O 5.945835 4.862519 3.931215 4.502986 5.733446 17 S 4.790814 3.873232 2.913544 3.277605 4.394120 18 H 4.864637 4.642009 3.462940 2.144830 2.707656 19 H 4.606285 3.452052 2.158631 2.789899 4.231446 6 7 8 9 10 6 C 0.000000 7 H 4.879597 0.000000 8 H 2.181235 4.771899 0.000000 9 H 3.440402 2.451035 2.492013 0.000000 10 C 4.225974 1.082382 4.586227 2.656015 0.000000 11 C 3.685159 3.980579 5.300992 4.639967 2.899815 12 H 2.133262 5.601250 4.305295 5.007551 4.648099 13 H 1.087920 5.938847 2.460801 4.306722 5.312008 14 H 4.614581 3.706050 6.008720 4.923520 2.680153 15 O 4.633671 3.752573 5.824994 4.801609 2.939687 16 O 6.334517 3.066347 6.771159 4.925730 2.996867 17 S 5.019028 2.863364 5.674353 4.188694 2.418557 18 H 4.048853 5.049889 5.926258 5.588170 3.972454 19 H 4.932830 1.795483 5.562116 3.712423 1.084237 11 12 13 14 15 11 C 0.000000 12 H 2.652904 0.000000 13 H 4.583974 2.495628 0.000000 14 H 1.082969 3.725025 5.572518 0.000000 15 O 2.200000 4.057077 5.542451 2.211828 0.000000 16 O 4.293213 6.365286 7.339769 3.806326 2.601598 17 S 3.200847 5.009834 5.994888 3.021546 1.438581 18 H 1.082888 2.455053 4.771753 1.804708 2.647685 19 H 2.700663 4.935940 6.014922 2.093800 2.847939 16 17 18 19 16 O 0.000000 17 S 1.422825 0.000000 18 H 5.028437 3.917201 0.000000 19 H 2.877443 2.547895 3.726133 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 -2.675019 -1.195494 -0.459102 2 6 0 -1.529298 -1.564303 0.154770 3 6 0 -0.582698 -0.576110 0.680625 4 6 0 -0.918560 0.844448 0.499909 5 6 0 -2.167982 1.168307 -0.192331 6 6 0 -3.004938 0.207283 -0.640552 7 1 0 0.892567 -2.015780 1.277237 8 1 0 -3.385228 -1.931663 -0.835678 9 1 0 -1.273383 -2.613565 0.298010 10 6 0 0.609856 -0.973634 1.202694 11 6 0 -0.048111 1.827979 0.846362 12 1 0 -2.395308 2.226903 -0.323862 13 1 0 -3.938859 0.446029 -1.144896 14 1 0 0.818350 1.683982 1.479870 15 8 0 1.521398 1.195530 -0.559571 16 8 0 3.246001 -0.718791 -0.199805 17 16 0 2.000457 -0.160303 -0.601230 18 1 0 -0.198246 2.863569 0.567686 19 1 0 1.234099 -0.339394 1.822072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9445903 0.6850445 0.5883804 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 336.0933828049 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) = -0.482385271778E-02 A.U. after 22 cycles NFock= 21 Conv=0.42D-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=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=8.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=7.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.67D-05 Max=2.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.11D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.74D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.86D-07 Max=4.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.63D-08 Max=8.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.00D-09 Max=3.35D-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 -- -1.17384 -1.10099 -1.08785 -1.01860 -0.99323 Alpha occ. eigenvalues -- -0.90622 -0.84621 -0.77402 -0.74333 -0.71740 Alpha occ. eigenvalues -- -0.63617 -0.61313 -0.59483 -0.55764 -0.54324 Alpha occ. eigenvalues -- -0.54070 -0.53173 -0.52156 -0.51076 -0.49607 Alpha occ. eigenvalues -- -0.48387 -0.45618 -0.44078 -0.43462 -0.42920 Alpha occ. eigenvalues -- -0.40290 -0.38571 -0.34493 -0.31606 Alpha virt. eigenvalues -- -0.03806 -0.01121 0.02321 0.03196 0.03886 Alpha virt. eigenvalues -- 0.08961 0.10379 0.13748 0.13956 0.15342 Alpha virt. eigenvalues -- 0.16462 0.18165 0.18832 0.19217 0.20428 Alpha virt. eigenvalues -- 0.20814 0.21123 0.21378 0.21565 0.22081 Alpha virt. eigenvalues -- 0.22110 0.22255 0.23373 0.28750 0.29671 Alpha virt. eigenvalues -- 0.30197 0.30842 0.33905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.066704 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.247642 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.818725 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.098867 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.087104 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.208014 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 O 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 S 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 0.824679 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857695 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840554 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.513433 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150584 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854511 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 O 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 S 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 0.846471 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846986 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.629875 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.620003 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.813066 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850727 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.824361 Mulliken charges: 1 1 C -0.066704 2 C -0.247642 3 C 0.181275 4 C -0.098867 5 C -0.087104 6 C -0.208014 7 H 0.175321 8 H 0.142305 9 H 0.159446 10 C -0.513433 11 C -0.150584 12 H 0.145489 13 H 0.153529 14 H 0.153014 15 O -0.629875 16 O -0.620003 17 S 1.186934 18 H 0.149273 19 H 0.175639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075601 2 C -0.088195 3 C 0.181275 4 C -0.098867 5 C 0.058385 6 C -0.054485 10 C -0.162473 11 C 0.151703 15 O -0.629875 16 O -0.620003 17 S 1.186934 APT charges: 1 1 C -0.066704 2 C -0.247642 3 C 0.181275 4 C -0.098867 5 C -0.087104 6 C -0.208014 7 H 0.175321 8 H 0.142305 9 H 0.159446 10 C -0.513433 11 C -0.150584 12 H 0.145489 13 H 0.153529 14 H 0.153014 15 O -0.629875 16 O -0.620003 17 S 1.186934 18 H 0.149273 19 H 0.175639 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.075601 2 C -0.088195 3 C 0.181275 4 C -0.098867 5 C 0.058385 6 C -0.054485 10 C -0.162473 11 C 0.151703 15 O -0.629875 16 O -0.620003 17 S 1.186934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6324 Y= 0.4544 Z= -0.4764 Tot= 2.7134 N-N= 3.360933828049D+02 E-N=-6.006973620780D+02 KE=-3.429549205040D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 115.526 -14.553 106.045 24.546 -1.968 36.572 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 -0.000022811 -0.000008648 -0.000015842 2 6 0.000029862 0.000014909 0.000012549 3 6 0.000049166 -0.000012462 0.000024652 4 6 0.000023045 0.000016662 0.000010920 5 6 0.000024946 0.000002241 0.000019327 6 6 -0.000024608 0.000001631 -0.000014550 7 1 -0.000008147 -0.000004065 0.000003022 8 1 0.000004190 -0.000002955 -0.000002115 9 1 -0.000003061 -0.000009125 0.000011627 10 6 -0.002520080 -0.001430540 0.003177100 11 6 -0.003755865 0.001448850 0.003322901 12 1 -0.000010547 0.000007614 0.000006113 13 1 0.000005234 0.000004156 -0.000000908 14 1 -0.000000401 0.000003157 0.000002892 15 8 0.003719861 -0.001428852 -0.003330851 16 8 0.000028267 -0.000003728 0.000013310 17 16 0.002453486 0.001394410 -0.003227506 18 1 0.000007587 0.000003219 -0.000011809 19 1 -0.000000127 0.000003525 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003755865 RMS 0.001264237 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 0.010799302 RMS 0.002310629 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 --- -0.00821 0.00272 0.00480 0.00816 0.01023 Eigenvalues --- 0.01260 0.01732 0.01810 0.02098 0.02247 Eigenvalues --- 0.02308 0.02540 0.02816 0.02970 0.03057 Eigenvalues --- 0.03398 0.05636 0.07171 0.08060 0.08475 Eigenvalues --- 0.09113 0.10364 0.10666 0.10939 0.11145 Eigenvalues --- 0.11195 0.12602 0.14710 0.14851 0.16289 Eigenvalues --- 0.17216 0.20772 0.25561 0.26223 0.26403 Eigenvalues --- 0.26560 0.27330 0.27460 0.27678 0.28019 Eigenvalues --- 0.34395 0.39571 0.40083 0.43901 0.45414 Eigenvalues --- 0.49696 0.61880 0.65027 0.69806 0.71366 Eigenvalues --- 0.83846 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.70496 0.31290 -0.29543 0.24020 -0.22836 D35 R18 D36 D27 A29 1 -0.19772 -0.15722 -0.15096 -0.11702 -0.10180 RFO step: Lambda0=3.758398776D-03 Lambda=-1.36795110D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.08573537 RMS(Int)= 0.00946970 Iteration 2 RMS(Cart)= 0.01745909 RMS(Int)= 0.00094255 Iteration 3 RMS(Cart)= 0.00012480 RMS(Int)= 0.00093890 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00093890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55325 -0.00025 0.00000 0.00474 0.00472 2.55797 R2 2.74470 -0.00045 0.00000 -0.00682 -0.00687 2.73783 R3 2.05985 0.00000 0.00000 0.00024 0.00024 2.06009 R4 2.77030 0.00015 0.00000 -0.00726 -0.00724 2.76306 R5 2.05881 0.00001 0.00000 -0.00048 -0.00048 2.05833 R6 2.77953 0.00168 0.00000 -0.01857 -0.01853 2.76101 R7 2.57223 -0.00058 0.00000 0.01648 0.01648 2.58871 R8 2.76775 0.00026 0.00000 -0.00912 -0.00910 2.75865 R9 2.56686 0.00177 0.00000 0.01905 0.01905 2.58591 R10 2.55285 -0.00017 0.00000 0.00493 0.00492 2.55777 R11 2.06110 0.00001 0.00000 -0.00013 -0.00013 2.06098 R12 2.05587 0.00000 0.00000 -0.00051 -0.00051 2.05536 R13 2.04541 0.00000 0.00000 0.00013 0.00013 2.04554 R14 2.04891 0.00000 0.00000 0.00128 0.00128 2.05019 R15 2.04652 0.00031 0.00000 0.00034 0.00208 2.04860 R16 4.15740 0.00732 0.00000 -0.27016 -0.26998 3.88742 R17 2.04636 0.00001 0.00000 0.00148 0.00148 2.04784 R18 4.17975 0.00114 0.00000 0.00591 0.00489 4.18464 R19 2.71852 -0.00039 0.00000 0.02364 0.02364 2.74216 R20 2.68875 0.00003 0.00000 0.00905 0.00905 2.69779 A1 2.10948 -0.00010 0.00000 -0.00030 -0.00033 2.10915 A2 2.12365 0.00005 0.00000 -0.00230 -0.00228 2.12136 A3 2.05006 0.00005 0.00000 0.00260 0.00261 2.05267 A4 2.12530 0.00051 0.00000 -0.00202 -0.00199 2.12331 A5 2.11977 -0.00027 0.00000 -0.00134 -0.00135 2.11841 A6 2.03797 -0.00025 0.00000 0.00331 0.00329 2.04126 A7 2.04824 -0.00024 0.00000 0.00135 0.00135 2.04959 A8 2.10185 -0.00185 0.00000 0.00063 0.00048 2.10233 A9 2.12850 0.00222 0.00000 -0.00433 -0.00448 2.12402 A10 2.05603 -0.00089 0.00000 0.00612 0.00602 2.06205 A11 2.11958 0.00488 0.00000 -0.00843 -0.00868 2.11090 A12 2.10262 -0.00388 0.00000 -0.00115 -0.00142 2.10121 A13 2.12708 0.00074 0.00000 -0.00291 -0.00286 2.12421 A14 2.03690 -0.00037 0.00000 0.00437 0.00434 2.04124 A15 2.11919 -0.00037 0.00000 -0.00148 -0.00150 2.11768 A16 2.10005 -0.00001 0.00000 -0.00239 -0.00241 2.09764 A17 2.05427 0.00001 0.00000 0.00364 0.00365 2.05792 A18 2.12886 0.00000 0.00000 -0.00125 -0.00124 2.12762 A19 2.13701 -0.00001 0.00000 -0.00983 -0.01105 2.12597 A20 2.15639 0.00000 0.00000 -0.00743 -0.00865 2.14774 A21 1.95357 0.00001 0.00000 -0.00579 -0.00709 1.94648 A22 2.17200 -0.00060 0.00000 -0.00330 -0.00384 2.16817 A23 1.65692 0.01080 0.00000 0.00392 0.00332 1.66024 A24 2.13882 -0.00119 0.00000 -0.00530 -0.00615 2.13267 A25 1.96993 0.00166 0.00000 0.00441 0.00391 1.97385 A26 1.78173 -0.00757 0.00000 -0.06921 -0.06945 1.71228 A27 2.12589 0.00723 0.00000 0.00722 0.00425 2.13013 A28 1.91844 0.00502 0.00000 -0.08206 -0.07813 1.84031 A29 2.28272 -0.00002 0.00000 -0.03601 -0.03601 2.24671 D1 0.01651 -0.00045 0.00000 0.00382 0.00384 0.02035 D2 3.13910 -0.00091 0.00000 0.00056 0.00057 3.13967 D3 -3.12463 0.00011 0.00000 0.00338 0.00340 -3.12123 D4 -0.00205 -0.00035 0.00000 0.00012 0.00013 -0.00192 D5 -0.00320 0.00039 0.00000 -0.00155 -0.00153 -0.00473 D6 3.13777 0.00045 0.00000 -0.00284 -0.00285 3.13492 D7 3.13797 -0.00015 0.00000 -0.00113 -0.00111 3.13686 D8 -0.00425 -0.00009 0.00000 -0.00243 -0.00243 -0.00668 D9 -0.01328 -0.00031 0.00000 0.00261 0.00258 -0.01069 D10 -3.05402 -0.00187 0.00000 0.02862 0.02863 -3.02539 D11 -3.13670 0.00013 0.00000 0.00577 0.00576 -3.13095 D12 0.10574 -0.00143 0.00000 0.03178 0.03181 0.13755 D13 -0.00240 0.00111 0.00000 -0.01088 -0.01092 -0.01332 D14 -3.03765 0.00016 0.00000 0.02621 0.02618 -3.01147 D15 3.03669 0.00244 0.00000 -0.03699 -0.03700 2.99969 D16 0.00144 0.00148 0.00000 0.00009 0.00010 0.00154 D17 -0.03148 0.00073 0.00000 0.00229 0.00251 -0.02897 D18 -2.86394 0.00073 0.00000 0.09932 0.09915 -2.76479 D19 -3.06748 -0.00074 0.00000 0.02916 0.02933 -3.03815 D20 0.38324 -0.00073 0.00000 0.12619 0.12597 0.50921 D21 0.01542 -0.00122 0.00000 0.01360 0.01366 0.02908 D22 -3.13297 -0.00078 0.00000 0.00974 0.00980 -3.12317 D23 3.05175 0.00028 0.00000 -0.02358 -0.02369 3.02806 D24 -0.09664 0.00072 0.00000 -0.02744 -0.02755 -0.12419 D25 -0.27016 0.00155 0.00000 -0.12990 -0.13011 -0.40027 D26 1.07161 0.00568 0.00000 0.02248 0.02280 1.09441 D27 2.95172 0.00362 0.00000 -0.06095 -0.06083 2.89089 D28 2.98058 0.00037 0.00000 -0.09225 -0.09262 2.88796 D29 -1.96083 0.00450 0.00000 0.06012 0.06029 -1.90053 D30 -0.08072 0.00244 0.00000 -0.02331 -0.02334 -0.10406 D31 -0.01304 0.00047 0.00000 -0.00737 -0.00738 -0.02042 D32 3.12921 0.00041 0.00000 -0.00602 -0.00601 3.12319 D33 3.13567 0.00001 0.00000 -0.00335 -0.00338 3.13229 D34 -0.00527 -0.00006 0.00000 -0.00200 -0.00201 -0.00727 D35 -0.90687 -0.00074 0.00000 -0.18474 -0.18444 -1.09131 D36 -3.08502 -0.00103 0.00000 -0.16283 -0.16315 3.03502 D37 -1.90782 0.00004 0.00000 0.17758 0.18212 -1.72570 D38 -1.40458 -0.00004 0.00000 0.14244 0.13790 -1.26668 Item Value Threshold Converged? Maximum Force 0.010799 0.000450 NO RMS Force 0.002311 0.000300 NO Maximum Displacement 0.456847 0.001800 NO RMS Displacement 0.083735 0.001200 NO Predicted change in Energy= 1.492933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705842 -1.187071 -0.438537 2 6 0 -1.555934 -1.571761 0.163136 3 6 0 -0.591431 -0.596568 0.669706 4 6 0 -0.907686 0.818554 0.490501 5 6 0 -2.149870 1.165335 -0.193443 6 6 0 -3.012771 0.216404 -0.625799 7 1 0 0.895174 -2.054096 1.196083 8 1 0 -3.432430 -1.915572 -0.798791 9 1 0 -1.317305 -2.624333 0.309952 10 6 0 0.623634 -1.007231 1.150908 11 6 0 0.007246 1.788495 0.798145 12 1 0 -2.358023 2.226863 -0.332324 13 1 0 -3.947074 0.471604 -1.120702 14 1 0 0.830107 1.652871 1.490760 15 8 0 1.390739 1.186199 -0.600064 16 8 0 3.301850 -0.477038 -0.036997 17 16 0 2.017635 -0.121503 -0.549306 18 1 0 -0.106262 2.814599 0.468653 19 1 0 1.223344 -0.410759 1.830327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353619 0.000000 3 C 2.459193 1.462149 0.000000 4 C 2.849387 2.498199 1.461062 0.000000 5 C 2.429607 2.823403 2.505606 1.459814 0.000000 6 C 1.448797 2.437688 2.863938 2.457660 1.353514 7 H 4.048584 2.703250 2.147430 3.464141 4.644116 8 H 1.090151 2.136527 3.459412 3.938535 3.391666 9 H 2.134009 1.089223 2.183609 3.471867 3.912564 10 C 3.693790 2.458639 1.369884 2.472766 3.770895 11 C 4.212389 3.760065 2.462404 1.368404 2.454531 12 H 3.433249 3.913868 3.478027 2.182625 1.090622 13 H 2.181102 3.397224 3.950556 3.457489 2.137993 14 H 4.928528 4.225403 2.784758 2.171757 3.457527 15 O 4.737138 4.107517 2.952892 2.570458 3.563942 16 O 6.062816 4.983627 3.958706 4.435877 5.695886 17 S 4.843443 3.921890 2.918716 3.243827 4.376150 18 H 4.857383 4.629799 3.451358 2.151035 2.708279 19 H 4.603141 3.442650 2.162169 2.801363 4.237723 6 7 8 9 10 6 C 0.000000 7 H 4.873033 0.000000 8 H 2.179762 4.767271 0.000000 9 H 3.438025 2.450604 2.491065 0.000000 10 C 4.228168 1.082451 4.591085 2.662606 0.000000 11 C 3.690473 3.963872 5.301103 4.633122 2.884521 12 H 2.134659 5.589806 4.304847 5.002970 4.642156 13 H 1.087649 5.932455 2.463148 4.306655 5.313994 14 H 4.616381 3.719230 6.012076 4.929519 2.689661 15 O 4.509109 3.737813 5.737895 4.762540 2.909551 16 O 6.379810 3.130446 6.928220 5.105668 2.977426 17 S 5.042322 2.835705 5.743182 4.257266 2.370334 18 H 4.049227 5.023567 5.919825 5.574387 3.950267 19 H 4.936655 1.791792 5.554544 3.696803 1.084916 11 12 13 14 15 11 C 0.000000 12 H 2.657936 0.000000 13 H 4.588336 2.495507 0.000000 14 H 1.084071 3.717160 5.571049 0.000000 15 O 2.057134 3.899728 5.410541 2.214415 0.000000 16 O 4.084668 6.279527 7.390618 3.602785 2.595332 17 S 3.083079 4.970743 6.021297 2.953048 1.451089 18 H 1.083669 2.461184 4.771531 1.808619 2.456594 19 H 2.716802 4.945735 6.018336 2.128030 2.912919 16 17 18 19 16 O 0.000000 17 S 1.427611 0.000000 18 H 4.765059 3.764024 0.000000 19 H 2.794902 2.525317 3.744990 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 -2.745227 -1.104275 -0.464549 2 6 0 -1.597263 -1.551484 0.096223 3 6 0 -0.596574 -0.631037 0.634071 4 6 0 -0.874404 0.799752 0.532300 5 6 0 -2.117050 1.215921 -0.110888 6 6 0 -3.014207 0.315033 -0.575121 7 1 0 0.855427 -2.154924 1.059411 8 1 0 -3.498545 -1.792636 -0.848086 9 1 0 -1.386994 -2.616495 0.185363 10 6 0 0.613773 -1.099868 1.072066 11 6 0 0.073316 1.726507 0.872130 12 1 0 -2.296468 2.288606 -0.192197 13 1 0 -3.948701 0.621437 -1.039682 14 1 0 0.903164 1.532534 1.542157 15 8 0 1.415496 1.157514 -0.579283 16 8 0 3.286382 -0.585591 -0.135305 17 16 0 2.004806 -0.168254 -0.605910 18 1 0 -0.015678 2.770883 0.596998 19 1 0 1.241691 -0.556015 1.769910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0383791 0.6852969 0.5894585 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 337.3452051844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 -0.023920 -0.003853 0.007003 Ang= -2.89 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) = -0.349146893421E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-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 -0.000563257 0.000598234 -0.000217695 2 6 0.000590434 0.000197899 0.000446245 3 6 -0.001489613 0.001352886 -0.001588492 4 6 -0.002579560 -0.003109925 -0.000658194 5 6 0.000791292 0.000095417 0.000713191 6 6 -0.000241313 -0.000900668 -0.000117173 7 1 0.000082195 0.000132656 -0.000175888 8 1 0.000024297 0.000025311 -0.000025464 9 1 0.000047237 0.000010751 -0.000051444 10 6 0.002250028 -0.000106956 0.001192064 11 6 0.002376413 0.001908711 -0.000258893 12 1 -0.000001154 -0.000019713 0.000016238 13 1 0.000023355 -0.000014492 -0.000014971 14 1 -0.000417946 -0.000142974 0.000295210 15 8 0.000730852 0.002605411 0.000169655 16 8 -0.000318214 -0.000151489 0.000217786 17 16 -0.000740641 -0.002949281 -0.000031132 18 1 -0.000598334 0.000405514 0.000365824 19 1 0.000033929 0.000062709 -0.000276869 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109925 RMS 0.001029182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003626255 RMS 0.001083989 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 --- -0.01844 0.00414 0.00673 0.00819 0.01024 Eigenvalues --- 0.01262 0.01726 0.01809 0.02099 0.02248 Eigenvalues --- 0.02309 0.02537 0.02816 0.03028 0.03059 Eigenvalues --- 0.03399 0.05652 0.07158 0.08076 0.08448 Eigenvalues --- 0.09093 0.10364 0.10666 0.10939 0.11144 Eigenvalues --- 0.11195 0.12603 0.14710 0.14851 0.16278 Eigenvalues --- 0.17206 0.20761 0.25500 0.26222 0.26403 Eigenvalues --- 0.26560 0.27315 0.27453 0.27680 0.28019 Eigenvalues --- 0.34477 0.39569 0.40077 0.43899 0.45452 Eigenvalues --- 0.49703 0.61903 0.65026 0.69805 0.71367 Eigenvalues --- 0.83858 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.70451 0.31705 -0.31054 0.24671 -0.24519 D35 R18 A29 D37 D27 1 -0.14668 -0.14558 -0.12062 0.11145 -0.10549 RFO step: Lambda0=2.414992081D-05 Lambda=-5.49615052D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03406206 RMS(Int)= 0.00124501 Iteration 2 RMS(Cart)= 0.00205361 RMS(Int)= 0.00014733 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00014731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55797 0.00062 0.00000 0.00113 0.00113 2.55910 R2 2.73783 -0.00032 0.00000 -0.00152 -0.00152 2.73631 R3 2.06009 -0.00002 0.00000 0.00003 0.00003 2.06012 R4 2.76306 -0.00049 0.00000 -0.00171 -0.00171 2.76135 R5 2.05833 -0.00001 0.00000 0.00004 0.00004 2.05838 R6 2.76101 -0.00176 0.00000 -0.00345 -0.00346 2.75755 R7 2.58871 0.00233 0.00000 0.00331 0.00331 2.59201 R8 2.75865 -0.00086 0.00000 -0.00263 -0.00263 2.75602 R9 2.58591 0.00205 0.00000 0.00456 0.00456 2.59047 R10 2.55777 0.00063 0.00000 0.00131 0.00131 2.55908 R11 2.06098 -0.00002 0.00000 0.00001 0.00001 2.06099 R12 2.05536 -0.00002 0.00000 -0.00004 -0.00004 2.05532 R13 2.04554 -0.00012 0.00000 0.00020 0.00020 2.04574 R14 2.05019 -0.00012 0.00000 0.00005 0.00005 2.05025 R15 2.04860 -0.00067 0.00000 -0.00081 -0.00057 2.04803 R16 3.88742 -0.00070 0.00000 0.01244 0.01235 3.89977 R17 2.04784 0.00034 0.00000 0.00039 0.00039 2.04823 R18 4.18464 0.00063 0.00000 -0.00993 -0.00997 4.17467 R19 2.74216 0.00234 0.00000 0.00619 0.00619 2.74835 R20 2.69779 -0.00017 0.00000 0.00152 0.00152 2.69931 A1 2.10915 -0.00005 0.00000 -0.00028 -0.00028 2.10887 A2 2.12136 0.00004 0.00000 -0.00035 -0.00035 2.12101 A3 2.05267 0.00001 0.00000 0.00063 0.00063 2.05330 A4 2.12331 -0.00027 0.00000 -0.00074 -0.00074 2.12256 A5 2.11841 0.00016 0.00000 0.00011 0.00011 2.11853 A6 2.04126 0.00011 0.00000 0.00065 0.00065 2.04191 A7 2.04959 0.00009 0.00000 0.00091 0.00090 2.05050 A8 2.10233 0.00114 0.00000 0.00079 0.00079 2.10312 A9 2.12402 -0.00124 0.00000 -0.00160 -0.00160 2.12242 A10 2.06205 0.00085 0.00000 0.00073 0.00072 2.06277 A11 2.11090 -0.00361 0.00000 -0.00298 -0.00298 2.10792 A12 2.10121 0.00273 0.00000 0.00243 0.00243 2.10364 A13 2.12421 -0.00051 0.00000 -0.00047 -0.00048 2.12374 A14 2.04124 0.00025 0.00000 0.00088 0.00088 2.04212 A15 2.11768 0.00026 0.00000 -0.00042 -0.00042 2.11726 A16 2.09764 -0.00012 0.00000 -0.00022 -0.00022 2.09742 A17 2.05792 0.00005 0.00000 0.00062 0.00062 2.05855 A18 2.12762 0.00007 0.00000 -0.00040 -0.00040 2.12721 A19 2.12597 0.00011 0.00000 0.00022 0.00022 2.12618 A20 2.14774 -0.00002 0.00000 -0.00039 -0.00039 2.14736 A21 1.94648 0.00003 0.00000 0.00041 0.00041 1.94689 A22 2.16817 -0.00078 0.00000 -0.00535 -0.00538 2.16278 A23 1.66024 -0.00363 0.00000 0.01697 0.01701 1.67726 A24 2.13267 0.00145 0.00000 -0.00030 -0.00039 2.13228 A25 1.97385 -0.00062 0.00000 0.00384 0.00387 1.97771 A26 1.71228 0.00265 0.00000 0.00505 0.00502 1.71730 A27 2.13013 -0.00309 0.00000 -0.00223 -0.00273 2.12740 A28 1.84031 -0.00159 0.00000 0.03468 0.03537 1.87568 A29 2.24671 0.00039 0.00000 -0.00458 -0.00458 2.24213 D1 0.02035 0.00010 0.00000 -0.00098 -0.00098 0.01938 D2 3.13967 0.00017 0.00000 0.00006 0.00006 3.13972 D3 -3.12123 -0.00003 0.00000 -0.00108 -0.00108 -3.12231 D4 -0.00192 0.00004 0.00000 -0.00004 -0.00004 -0.00196 D5 -0.00473 -0.00005 0.00000 -0.00208 -0.00208 -0.00681 D6 3.13492 -0.00011 0.00000 -0.00138 -0.00138 3.13354 D7 3.13686 0.00007 0.00000 -0.00199 -0.00199 3.13487 D8 -0.00668 0.00001 0.00000 -0.00129 -0.00129 -0.00796 D9 -0.01069 0.00001 0.00000 0.00585 0.00585 -0.00484 D10 -3.02539 0.00021 0.00000 0.00515 0.00515 -3.02024 D11 -3.13095 -0.00005 0.00000 0.00487 0.00487 -3.12608 D12 0.13755 0.00015 0.00000 0.00416 0.00416 0.14171 D13 -0.01332 -0.00018 0.00000 -0.00767 -0.00767 -0.02099 D14 -3.01147 -0.00016 0.00000 -0.00925 -0.00925 -3.02072 D15 2.99969 -0.00020 0.00000 -0.00676 -0.00677 2.99293 D16 0.00154 -0.00017 0.00000 -0.00835 -0.00835 -0.00681 D17 -0.02897 0.00012 0.00000 0.00045 0.00045 -0.02851 D18 -2.76479 -0.00027 0.00000 -0.00037 -0.00037 -2.76516 D19 -3.03815 0.00022 0.00000 -0.00048 -0.00048 -3.03863 D20 0.50921 -0.00017 0.00000 -0.00130 -0.00130 0.50791 D21 0.02908 0.00024 0.00000 0.00500 0.00499 0.03408 D22 -3.12317 0.00021 0.00000 0.00323 0.00322 -3.11995 D23 3.02806 -0.00033 0.00000 0.00611 0.00611 3.03417 D24 -0.12419 -0.00035 0.00000 0.00434 0.00434 -0.11985 D25 -0.40027 -0.00005 0.00000 -0.01369 -0.01365 -0.41392 D26 1.09441 -0.00157 0.00000 -0.01554 -0.01559 1.07883 D27 2.89089 -0.00046 0.00000 0.00178 0.00179 2.89267 D28 2.88796 0.00015 0.00000 -0.01516 -0.01511 2.87285 D29 -1.90053 -0.00137 0.00000 -0.01700 -0.01705 -1.91759 D30 -0.10406 -0.00026 0.00000 0.00032 0.00032 -0.10374 D31 -0.02042 -0.00011 0.00000 -0.00003 -0.00003 -0.02045 D32 3.12319 -0.00004 0.00000 -0.00076 -0.00076 3.12243 D33 3.13229 -0.00009 0.00000 0.00181 0.00181 3.13410 D34 -0.00727 -0.00002 0.00000 0.00108 0.00108 -0.00620 D35 -1.09131 0.00326 0.00000 0.10538 0.10542 -0.98590 D36 3.03502 0.00207 0.00000 0.10076 0.10066 3.13567 D37 -1.72570 0.00020 0.00000 -0.06394 -0.06321 -1.78891 D38 -1.26668 0.00054 0.00000 -0.03234 -0.03306 -1.29974 Item Value Threshold Converged? Maximum Force 0.003626 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.199795 0.001800 NO RMS Displacement 0.033504 0.001200 NO Predicted change in Energy=-2.703015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695616 -1.190577 -0.440305 2 6 0 -1.543930 -1.568229 0.163765 3 6 0 -0.585476 -0.586809 0.667170 4 6 0 -0.910948 0.824596 0.490072 5 6 0 -2.151328 1.164535 -0.197600 6 6 0 -3.008786 0.210213 -0.631083 7 1 0 0.915616 -2.033086 1.190799 8 1 0 -3.417951 -1.923865 -0.799454 9 1 0 -1.300101 -2.619228 0.313450 10 6 0 0.635523 -0.988348 1.146028 11 6 0 -0.000876 1.799432 0.807263 12 1 0 -2.365329 2.224736 -0.337764 13 1 0 -3.942989 0.460475 -1.128648 14 1 0 0.809352 1.663455 1.514087 15 8 0 1.432347 1.213726 -0.557126 16 8 0 3.241669 -0.582765 -0.068280 17 16 0 1.980192 -0.133485 -0.565466 18 1 0 -0.118550 2.826640 0.482016 19 1 0 1.232279 -0.386423 1.823283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354216 0.000000 3 C 2.458399 1.461244 0.000000 4 C 2.848081 2.496549 1.459233 0.000000 5 C 2.429343 2.822679 2.503383 1.458422 0.000000 6 C 1.447993 2.437302 2.862365 2.456702 1.354206 7 H 4.051088 2.705597 2.149228 3.463192 4.643121 8 H 1.090168 2.136872 3.458557 3.937256 3.391869 9 H 2.134632 1.089247 2.183239 3.470240 3.911857 10 C 3.695109 2.459902 1.371633 2.471562 3.769189 11 C 4.214048 3.759820 2.460799 1.370819 2.457090 12 H 3.432778 3.913159 3.475997 2.181956 1.090627 13 H 2.180763 3.397271 3.949007 3.456315 2.138364 14 H 4.924423 4.219607 2.779659 2.170650 3.456071 15 O 4.778534 4.137291 2.968575 2.595972 3.602000 16 O 5.979898 4.891517 3.897171 4.420028 5.670467 17 S 4.795445 3.874237 2.882282 3.223472 4.346222 18 H 4.861067 4.631184 3.450208 2.153169 2.712316 19 H 4.604221 3.443545 2.163559 2.799543 4.235356 6 7 8 9 10 6 C 0.000000 7 H 4.873661 0.000000 8 H 2.179462 4.769993 0.000000 9 H 3.437657 2.454120 2.491460 0.000000 10 C 4.227962 1.082559 4.592466 2.664507 0.000000 11 C 3.693506 3.959198 5.302913 4.632105 2.879493 12 H 2.135035 5.588394 4.304888 5.002278 4.640115 13 H 1.087629 5.933272 2.463556 4.306864 5.313757 14 H 4.614309 3.712171 6.007614 4.922672 2.682860 15 O 4.553698 3.723444 5.781746 4.787035 2.895650 16 O 6.325642 3.016494 6.832547 4.992051 2.903624 17 S 5.001234 2.797548 5.692114 4.208531 2.338405 18 H 4.054398 5.018845 5.924146 5.575120 3.945082 19 H 4.936246 1.792152 5.555818 3.698373 1.084945 11 12 13 14 15 11 C 0.000000 12 H 2.661318 0.000000 13 H 4.591385 2.495421 0.000000 14 H 1.083771 3.717929 5.569197 0.000000 15 O 2.063671 3.936065 5.457862 2.209141 0.000000 16 O 4.117710 6.276393 7.337032 3.669543 2.596150 17 S 3.089528 4.949405 5.979468 2.987373 1.454366 18 H 1.083877 2.466241 4.776956 1.810849 2.467102 19 H 2.707569 4.942779 6.017851 2.115766 2.875213 16 17 18 19 16 O 0.000000 17 S 1.428415 0.000000 18 H 4.818499 3.776808 0.000000 19 H 2.766624 2.515845 3.734636 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 -2.718148 -1.134939 -0.447695 2 6 0 -1.565038 -1.554730 0.125030 3 6 0 -0.579408 -0.609355 0.644677 4 6 0 -0.879222 0.813211 0.519066 5 6 0 -2.123051 1.199807 -0.137004 6 6 0 -3.006090 0.277230 -0.587523 7 1 0 0.900323 -2.101156 1.096458 8 1 0 -3.460522 -1.841735 -0.818892 9 1 0 -1.340038 -2.614657 0.236339 10 6 0 0.640573 -1.050239 1.090373 11 6 0 0.055021 1.759094 0.853192 12 1 0 -2.317900 2.268031 -0.238981 13 1 0 -3.942690 0.561964 -1.061489 14 1 0 0.873223 1.584079 1.542014 15 8 0 1.454883 1.190829 -0.552581 16 8 0 3.235184 -0.655801 -0.151982 17 16 0 1.975412 -0.165815 -0.613779 18 1 0 -0.047063 2.798573 0.563621 19 1 0 1.259707 -0.482750 1.777203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0133383 0.6950545 0.5948095 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 337.6603045213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007889 -0.000547 -0.001597 Ang= 0.92 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) = -0.370347615609E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-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 -0.000373852 0.000446100 -0.000150449 2 6 0.000510921 0.000185796 0.000357972 3 6 -0.002167396 0.000831566 -0.000708961 4 6 -0.000817314 -0.001646673 -0.000706920 5 6 0.000402579 0.000114875 0.000415190 6 6 -0.000131105 -0.000556266 -0.000036498 7 1 -0.000102560 -0.000214007 0.000312212 8 1 0.000001114 -0.000004570 -0.000023054 9 1 0.000025336 -0.000002048 -0.000043296 10 6 0.001297804 -0.000176711 -0.000463900 11 6 0.001505266 0.000819501 -0.000320752 12 1 0.000010112 0.000009081 -0.000017391 13 1 0.000002825 -0.000002162 -0.000013045 14 1 0.000247676 -0.000061116 0.000136001 15 8 -0.001240992 0.001673658 0.000332407 16 8 0.000962165 0.000006123 -0.000474422 17 16 0.000134900 -0.001573415 0.000946456 18 1 -0.000230947 0.000090842 0.000076017 19 1 -0.000036533 0.000059426 0.000382432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002167396 RMS 0.000670879 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 0.001862365 RMS 0.000468168 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 --- -0.02053 0.00139 0.00480 0.00819 0.01024 Eigenvalues --- 0.01262 0.01801 0.01993 0.02230 0.02259 Eigenvalues --- 0.02318 0.02643 0.02851 0.02943 0.03057 Eigenvalues --- 0.03521 0.05795 0.07303 0.08075 0.08474 Eigenvalues --- 0.09099 0.10364 0.10667 0.10939 0.11144 Eigenvalues --- 0.11195 0.12643 0.14710 0.14850 0.16300 Eigenvalues --- 0.17282 0.20802 0.25558 0.26222 0.26403 Eigenvalues --- 0.26563 0.27318 0.27454 0.27679 0.28019 Eigenvalues --- 0.34382 0.39570 0.40074 0.43884 0.45439 Eigenvalues --- 0.49713 0.61986 0.65026 0.69807 0.71372 Eigenvalues --- 0.84033 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.70356 -0.32901 0.31950 -0.26830 0.25145 R18 A29 D15 D27 R19 1 -0.18858 -0.11991 -0.11207 -0.11104 0.10194 RFO step: Lambda0=8.041697539D-05 Lambda=-2.06546020D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03510487 RMS(Int)= 0.00138119 Iteration 2 RMS(Cart)= 0.00122478 RMS(Int)= 0.00007988 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00007988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55910 0.00022 0.00000 -0.00052 -0.00052 2.55858 R2 2.73631 -0.00051 0.00000 0.00064 0.00063 2.73694 R3 2.06012 0.00001 0.00000 -0.00011 -0.00011 2.06001 R4 2.76135 -0.00037 0.00000 0.00077 0.00077 2.76212 R5 2.05838 0.00000 0.00000 0.00010 0.00010 2.05848 R6 2.75755 -0.00080 0.00000 0.00184 0.00185 2.75940 R7 2.59201 0.00121 0.00000 -0.00177 -0.00177 2.59024 R8 2.75602 -0.00023 0.00000 0.00246 0.00246 2.75848 R9 2.59047 0.00176 0.00000 -0.00263 -0.00263 2.58784 R10 2.55908 0.00026 0.00000 -0.00070 -0.00070 2.55838 R11 2.06099 0.00001 0.00000 0.00012 0.00012 2.06111 R12 2.05532 0.00000 0.00000 0.00014 0.00014 2.05546 R13 2.04574 0.00019 0.00000 -0.00006 -0.00006 2.04568 R14 2.05025 0.00025 0.00000 -0.00009 -0.00009 2.05016 R15 2.04803 0.00064 0.00000 0.00025 0.00040 2.04843 R16 3.89977 -0.00041 0.00000 0.06145 0.06150 3.96127 R17 2.04823 0.00009 0.00000 -0.00021 -0.00021 2.04802 R18 4.17467 -0.00042 0.00000 -0.02723 -0.02736 4.14731 R19 2.74835 0.00186 0.00000 -0.00503 -0.00503 2.74332 R20 2.69931 0.00068 0.00000 -0.00428 -0.00428 2.69503 A1 2.10887 -0.00017 0.00000 -0.00054 -0.00054 2.10833 A2 2.12101 0.00009 0.00000 0.00051 0.00052 2.12153 A3 2.05330 0.00008 0.00000 0.00002 0.00002 2.05333 A4 2.12256 0.00002 0.00000 0.00055 0.00056 2.12312 A5 2.11853 -0.00001 0.00000 -0.00018 -0.00019 2.11834 A6 2.04191 -0.00001 0.00000 -0.00035 -0.00036 2.04155 A7 2.05050 0.00028 0.00000 0.00083 0.00083 2.05133 A8 2.10312 -0.00016 0.00000 -0.00174 -0.00177 2.10135 A9 2.12242 -0.00012 0.00000 0.00208 0.00206 2.12447 A10 2.06277 -0.00020 0.00000 -0.00241 -0.00243 2.06034 A11 2.10792 0.00092 0.00000 0.00867 0.00863 2.11655 A12 2.10364 -0.00071 0.00000 -0.00420 -0.00425 2.09938 A13 2.12374 0.00017 0.00000 0.00131 0.00133 2.12506 A14 2.04212 -0.00009 0.00000 -0.00076 -0.00076 2.04136 A15 2.11726 -0.00008 0.00000 -0.00054 -0.00055 2.11671 A16 2.09742 -0.00010 0.00000 0.00029 0.00029 2.09771 A17 2.05855 0.00005 0.00000 -0.00036 -0.00036 2.05818 A18 2.12721 0.00005 0.00000 0.00008 0.00008 2.12729 A19 2.12618 -0.00005 0.00000 0.00074 0.00073 2.12691 A20 2.14736 -0.00013 0.00000 -0.00107 -0.00108 2.14627 A21 1.94689 0.00000 0.00000 0.00388 0.00386 1.95075 A22 2.16278 0.00040 0.00000 0.00338 0.00334 2.16612 A23 1.67726 0.00057 0.00000 0.00946 0.00937 1.68662 A24 2.13228 -0.00075 0.00000 -0.00442 -0.00453 2.12775 A25 1.97771 0.00031 0.00000 0.00322 0.00325 1.98096 A26 1.71730 -0.00003 0.00000 0.01846 0.01847 1.73577 A27 2.12740 0.00097 0.00000 0.01105 0.01078 2.13818 A28 1.87568 0.00030 0.00000 0.03282 0.03320 1.90888 A29 2.24213 -0.00022 0.00000 0.01747 0.01747 2.25960 D1 0.01938 -0.00002 0.00000 -0.00021 -0.00020 0.01918 D2 3.13972 0.00001 0.00000 0.00071 0.00071 3.14044 D3 -3.12231 -0.00002 0.00000 -0.00049 -0.00049 -3.12280 D4 -0.00196 0.00001 0.00000 0.00043 0.00043 -0.00153 D5 -0.00681 0.00000 0.00000 0.00036 0.00036 -0.00645 D6 3.13354 0.00001 0.00000 -0.00032 -0.00032 3.13322 D7 3.13487 0.00001 0.00000 0.00063 0.00064 3.13551 D8 -0.00796 0.00001 0.00000 -0.00004 -0.00005 -0.00801 D9 -0.00484 0.00000 0.00000 -0.00066 -0.00067 -0.00551 D10 -3.02024 -0.00002 0.00000 -0.01107 -0.01107 -3.03131 D11 -3.12608 -0.00003 0.00000 -0.00154 -0.00154 -3.12762 D12 0.14171 -0.00005 0.00000 -0.01195 -0.01195 0.12976 D13 -0.02099 0.00003 0.00000 0.00139 0.00139 -0.01960 D14 -3.02072 -0.00002 0.00000 -0.01471 -0.01476 -3.03548 D15 2.99293 0.00005 0.00000 0.01163 0.01164 3.00457 D16 -0.00681 0.00000 0.00000 -0.00448 -0.00450 -0.01131 D17 -0.02851 -0.00027 0.00000 -0.00354 -0.00354 -0.03205 D18 -2.76516 0.00027 0.00000 -0.01541 -0.01541 -2.78058 D19 -3.03863 -0.00032 0.00000 -0.01428 -0.01428 -3.05291 D20 0.50791 0.00022 0.00000 -0.02615 -0.02616 0.48175 D21 0.03408 -0.00005 0.00000 -0.00129 -0.00127 0.03280 D22 -3.11995 -0.00004 0.00000 -0.00006 -0.00004 -3.11999 D23 3.03417 0.00014 0.00000 0.01586 0.01580 3.04997 D24 -0.11985 0.00014 0.00000 0.01709 0.01703 -0.10282 D25 -0.41392 -0.00018 0.00000 0.03428 0.03422 -0.37970 D26 1.07883 0.00003 0.00000 -0.01070 -0.01060 1.06822 D27 2.89267 0.00018 0.00000 0.01686 0.01686 2.90953 D28 2.87285 -0.00027 0.00000 0.01762 0.01754 2.89039 D29 -1.91759 -0.00006 0.00000 -0.02736 -0.02729 -1.94487 D30 -0.10374 0.00009 0.00000 0.00020 0.00017 -0.10357 D31 -0.02045 0.00003 0.00000 0.00038 0.00037 -0.02008 D32 3.12243 0.00002 0.00000 0.00109 0.00108 3.12352 D33 3.13410 0.00003 0.00000 -0.00090 -0.00092 3.13319 D34 -0.00620 0.00002 0.00000 -0.00019 -0.00020 -0.00640 D35 -0.98590 -0.00142 0.00000 0.05815 0.05823 -0.92767 D36 3.13567 -0.00078 0.00000 0.05617 0.05603 -3.09148 D37 -1.78891 -0.00088 0.00000 -0.15533 -0.15502 -1.94393 D38 -1.29974 -0.00086 0.00000 -0.13584 -0.13616 -1.43590 Item Value Threshold Converged? Maximum Force 0.001862 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.229813 0.001800 NO RMS Displacement 0.035239 0.001200 NO Predicted change in Energy=-6.889954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.698303 -1.192784 -0.441966 2 6 0 -1.548986 -1.568667 0.167079 3 6 0 -0.591441 -0.586175 0.671301 4 6 0 -0.914246 0.826186 0.488948 5 6 0 -2.154091 1.163005 -0.203969 6 6 0 -3.010197 0.207988 -0.637438 7 1 0 0.893734 -2.036112 1.227359 8 1 0 -3.419540 -1.926626 -0.802017 9 1 0 -1.305542 -2.619362 0.319872 10 6 0 0.621065 -0.990251 1.166643 11 6 0 -0.019000 1.808367 0.819385 12 1 0 -2.367476 2.222774 -0.348753 13 1 0 -3.942516 0.457055 -1.139277 14 1 0 0.799224 1.675137 1.517797 15 8 0 1.486389 1.223597 -0.517016 16 8 0 3.298401 -0.615647 -0.189892 17 16 0 2.009408 -0.129956 -0.559354 18 1 0 -0.151544 2.835436 0.499848 19 1 0 1.219756 -0.378971 1.833658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353940 0.000000 3 C 2.458903 1.461650 0.000000 4 C 2.850561 2.498363 1.460213 0.000000 5 C 2.429517 2.822386 2.503519 1.459725 0.000000 6 C 1.448326 2.436983 2.862494 2.458439 1.353835 7 H 4.049763 2.703624 2.148781 3.465082 4.644598 8 H 1.090112 2.136880 3.459136 3.939678 3.391879 9 H 2.134316 1.089299 2.183413 3.471816 3.911617 10 C 3.694164 2.458214 1.370697 2.473033 3.770488 11 C 4.216228 3.764401 2.466465 1.369428 2.454050 12 H 3.432809 3.912932 3.476350 2.182677 1.090691 13 H 2.180889 3.396925 3.949205 3.458004 2.138137 14 H 4.929335 4.226203 2.786403 2.171458 3.456708 15 O 4.832822 4.180696 3.000792 2.633049 3.654417 16 O 6.029684 4.953063 3.984143 4.504010 5.735283 17 S 4.827621 3.906374 2.913257 3.249753 4.374102 18 H 4.857937 4.632462 3.454031 2.149167 2.702328 19 H 4.603471 3.443660 2.162046 2.795463 4.232311 6 7 8 9 10 6 C 0.000000 7 H 4.873821 0.000000 8 H 2.179730 4.768091 0.000000 9 H 3.437470 2.449598 2.491487 0.000000 10 C 4.228066 1.082525 4.591178 2.661361 0.000000 11 C 3.691992 3.972347 5.304978 4.637832 2.891804 12 H 2.134431 5.590861 4.304627 5.002105 4.642341 13 H 1.087702 5.933478 2.463571 4.306633 5.313965 14 H 4.616195 3.723795 6.012671 4.930293 2.694316 15 O 4.611425 3.744300 5.837231 4.823235 2.912836 16 O 6.377858 3.131891 6.871979 5.046882 3.024673 17 S 5.031574 2.840862 5.723669 4.237815 2.376272 18 H 4.045837 5.035261 5.920463 5.578434 3.959472 19 H 4.933897 1.794436 5.555636 3.699734 1.084897 11 12 13 14 15 11 C 0.000000 12 H 2.655488 0.000000 13 H 4.588723 2.494683 0.000000 14 H 1.083983 3.716437 5.570266 0.000000 15 O 2.096216 3.984839 5.517953 2.194664 0.000000 16 O 4.230796 6.339088 7.381253 3.796021 2.602540 17 S 3.126092 4.973611 6.008851 3.006237 1.451704 18 H 1.083763 2.450680 4.766014 1.812864 2.512939 19 H 2.710666 4.939659 6.015507 2.120371 2.857444 16 17 18 19 16 O 0.000000 17 S 1.426149 0.000000 18 H 4.928269 3.819053 0.000000 19 H 2.910590 2.532205 3.740578 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 -2.725104 -1.146799 -0.456565 2 6 0 -1.579148 -1.555171 0.137717 3 6 0 -0.601151 -0.600148 0.655282 4 6 0 -0.899607 0.821097 0.502940 5 6 0 -2.137272 1.193704 -0.175402 6 6 0 -3.012937 0.262927 -0.622319 7 1 0 0.860999 -2.087128 1.173229 8 1 0 -3.461519 -1.860346 -0.826547 9 1 0 -1.353718 -2.612875 0.268159 10 6 0 0.606804 -1.035568 1.134931 11 6 0 0.015071 1.780379 0.847141 12 1 0 -2.332438 2.259783 -0.297844 13 1 0 -3.943578 0.538525 -1.113286 14 1 0 0.834879 1.618701 1.537645 15 8 0 1.501798 1.195555 -0.509967 16 8 0 3.282382 -0.681868 -0.230655 17 16 0 2.000162 -0.166002 -0.582357 18 1 0 -0.100888 2.815805 0.548829 19 1 0 1.220306 -0.448461 1.810152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9951045 0.6824883 0.5851278 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 336.4880916009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003846 0.003179 -0.000316 Ang= 0.57 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) = -0.362260241042E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-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 0.000435261 -0.000592798 0.000270164 2 6 -0.000639086 -0.000252465 -0.000558349 3 6 0.002639642 -0.001050324 0.000817493 4 6 0.001197916 0.002174208 0.000083185 5 6 -0.000557171 -0.000142333 -0.000480503 6 6 0.000180996 0.000716841 0.000011483 7 1 0.000159332 0.000258832 -0.000355357 8 1 0.000003820 0.000015059 0.000008092 9 1 0.000020223 0.000004272 -0.000028326 10 6 -0.001665947 0.000188272 0.001302775 11 6 -0.002412037 -0.000927974 0.001440603 12 1 -0.000002523 -0.000008998 0.000028774 13 1 -0.000008623 -0.000007424 0.000021819 14 1 -0.000126110 0.000013106 -0.000290647 15 8 0.001323134 -0.002548080 -0.001307858 16 8 -0.001551956 -0.000077213 0.000890756 17 16 0.000395600 0.002236076 -0.001329845 18 1 0.000409670 -0.000009079 0.000170779 19 1 0.000197860 0.000010021 -0.000695039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639642 RMS 0.000953345 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 0.002416705 RMS 0.000702866 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02443 0.00451 0.00818 0.00916 0.01031 Eigenvalues --- 0.01251 0.01801 0.02008 0.02246 0.02282 Eigenvalues --- 0.02326 0.02650 0.02861 0.02998 0.03057 Eigenvalues --- 0.03583 0.05787 0.07330 0.08125 0.08494 Eigenvalues --- 0.09113 0.10364 0.10667 0.10939 0.11144 Eigenvalues --- 0.11196 0.12680 0.14711 0.14853 0.16312 Eigenvalues --- 0.17317 0.20833 0.25598 0.26223 0.26404 Eigenvalues --- 0.26565 0.27324 0.27458 0.27681 0.28019 Eigenvalues --- 0.34427 0.39571 0.40078 0.43898 0.45452 Eigenvalues --- 0.49720 0.62070 0.65027 0.69816 0.71379 Eigenvalues --- 0.84236 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.68958 0.30871 -0.30119 0.24307 -0.23696 D35 D37 D36 A29 D38 1 -0.19320 0.14237 -0.13960 -0.12774 0.12638 RFO step: Lambda0=1.845589337D-04 Lambda=-3.46250246D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395736 RMS(Int)= 0.00065893 Iteration 2 RMS(Cart)= 0.00069499 RMS(Int)= 0.00004199 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00004199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55858 -0.00023 0.00000 0.00047 0.00047 2.55905 R2 2.73694 0.00074 0.00000 -0.00050 -0.00050 2.73644 R3 2.06001 -0.00002 0.00000 0.00008 0.00008 2.06009 R4 2.76212 0.00049 0.00000 -0.00078 -0.00078 2.76134 R5 2.05848 0.00000 0.00000 -0.00008 -0.00008 2.05839 R6 2.75940 0.00098 0.00000 -0.00135 -0.00135 2.75805 R7 2.59024 -0.00120 0.00000 0.00165 0.00165 2.59190 R8 2.75848 0.00026 0.00000 -0.00178 -0.00178 2.75670 R9 2.58784 -0.00233 0.00000 0.00193 0.00193 2.58978 R10 2.55838 -0.00030 0.00000 0.00055 0.00055 2.55893 R11 2.06111 -0.00001 0.00000 -0.00009 -0.00009 2.06102 R12 2.05546 0.00000 0.00000 -0.00007 -0.00007 2.05538 R13 2.04568 -0.00023 0.00000 0.00006 0.00006 2.04574 R14 2.05016 -0.00031 0.00000 0.00014 0.00014 2.05030 R15 2.04843 -0.00095 0.00000 -0.00032 -0.00024 2.04819 R16 3.96127 0.00068 0.00000 -0.03554 -0.03552 3.92575 R17 2.04802 -0.00011 0.00000 0.00013 0.00013 2.04815 R18 4.14731 0.00096 0.00000 0.02110 0.02104 4.16835 R19 2.74332 -0.00242 0.00000 0.00352 0.00352 2.74685 R20 2.69503 -0.00115 0.00000 0.00269 0.00269 2.69772 A1 2.10833 0.00026 0.00000 0.00041 0.00041 2.10874 A2 2.12153 -0.00012 0.00000 -0.00038 -0.00038 2.12115 A3 2.05333 -0.00013 0.00000 -0.00003 -0.00002 2.05330 A4 2.12312 -0.00008 0.00000 -0.00055 -0.00055 2.12257 A5 2.11834 0.00004 0.00000 0.00014 0.00014 2.11848 A6 2.04155 0.00003 0.00000 0.00041 0.00041 2.04196 A7 2.05133 -0.00040 0.00000 -0.00038 -0.00038 2.05095 A8 2.10135 0.00047 0.00000 0.00149 0.00148 2.10283 A9 2.12447 -0.00007 0.00000 -0.00168 -0.00169 2.12278 A10 2.06034 0.00041 0.00000 0.00173 0.00172 2.06207 A11 2.11655 -0.00176 0.00000 -0.00593 -0.00594 2.11061 A12 2.09938 0.00134 0.00000 0.00331 0.00330 2.10268 A13 2.12506 -0.00034 0.00000 -0.00104 -0.00104 2.12402 A14 2.04136 0.00016 0.00000 0.00060 0.00060 2.04195 A15 2.11671 0.00018 0.00000 0.00044 0.00044 2.11715 A16 2.09771 0.00014 0.00000 -0.00012 -0.00012 2.09759 A17 2.05818 -0.00008 0.00000 0.00022 0.00022 2.05841 A18 2.12729 -0.00006 0.00000 -0.00010 -0.00010 2.12719 A19 2.12691 0.00011 0.00000 -0.00046 -0.00046 2.12645 A20 2.14627 0.00020 0.00000 0.00056 0.00056 2.14683 A21 1.95075 -0.00003 0.00000 -0.00245 -0.00246 1.94830 A22 2.16612 -0.00056 0.00000 -0.00181 -0.00182 2.16430 A23 1.68662 -0.00163 0.00000 -0.01061 -0.01065 1.67597 A24 2.12775 0.00123 0.00000 0.00298 0.00294 2.13069 A25 1.98096 -0.00055 0.00000 -0.00232 -0.00230 1.97866 A26 1.73577 0.00037 0.00000 -0.00743 -0.00742 1.72835 A27 2.13818 -0.00161 0.00000 -0.00818 -0.00831 2.12987 A28 1.90888 -0.00064 0.00000 -0.02759 -0.02741 1.88147 A29 2.25960 0.00075 0.00000 -0.01056 -0.01056 2.24904 D1 0.01918 0.00002 0.00000 0.00072 0.00072 0.01990 D2 3.14044 -0.00004 0.00000 0.00041 0.00041 3.14085 D3 -3.12280 0.00004 0.00000 0.00045 0.00046 -3.12234 D4 -0.00153 -0.00002 0.00000 0.00014 0.00014 -0.00139 D5 -0.00645 0.00004 0.00000 0.00115 0.00115 -0.00529 D6 3.13322 0.00001 0.00000 0.00125 0.00124 3.13446 D7 3.13551 0.00002 0.00000 0.00141 0.00141 3.13692 D8 -0.00801 -0.00001 0.00000 0.00151 0.00150 -0.00651 D9 -0.00551 -0.00008 0.00000 -0.00326 -0.00326 -0.00877 D10 -3.03131 -0.00014 0.00000 0.00235 0.00235 -3.02896 D11 -3.12762 -0.00003 0.00000 -0.00295 -0.00295 -3.13058 D12 0.12976 -0.00009 0.00000 0.00266 0.00266 0.13242 D13 -0.01960 0.00009 0.00000 0.00389 0.00389 -0.01571 D14 -3.03548 0.00005 0.00000 0.01166 0.01164 -3.02384 D15 3.00457 0.00018 0.00000 -0.00158 -0.00157 3.00300 D16 -0.01131 0.00014 0.00000 0.00619 0.00619 -0.00512 D17 -0.03205 0.00037 0.00000 0.00018 0.00019 -0.03187 D18 -2.78058 -0.00054 0.00000 0.00818 0.00818 -2.77240 D19 -3.05291 0.00033 0.00000 0.00594 0.00594 -3.04698 D20 0.48175 -0.00057 0.00000 0.01393 0.01393 0.49568 D21 0.03280 -0.00004 0.00000 -0.00223 -0.00222 0.03058 D22 -3.11999 0.00001 0.00000 -0.00241 -0.00240 -3.12239 D23 3.04997 -0.00023 0.00000 -0.01061 -0.01063 3.03934 D24 -0.10282 -0.00018 0.00000 -0.01079 -0.01081 -0.11363 D25 -0.37970 0.00080 0.00000 -0.01660 -0.01662 -0.39632 D26 1.06822 0.00012 0.00000 0.00896 0.00900 1.07723 D27 2.90953 -0.00017 0.00000 -0.00638 -0.00638 2.90316 D28 2.89039 0.00083 0.00000 -0.00852 -0.00855 2.88183 D29 -1.94487 0.00015 0.00000 0.01704 0.01707 -1.92781 D30 -0.10357 -0.00015 0.00000 0.00170 0.00169 -0.10187 D31 -0.02008 -0.00002 0.00000 -0.00033 -0.00033 -0.02041 D32 3.12352 0.00001 0.00000 -0.00042 -0.00043 3.12309 D33 3.13319 -0.00007 0.00000 -0.00014 -0.00015 3.13304 D34 -0.00640 -0.00004 0.00000 -0.00024 -0.00024 -0.00664 D35 -0.92767 0.00176 0.00000 -0.05060 -0.05056 -0.97823 D36 -3.09148 0.00084 0.00000 -0.04888 -0.04894 -3.14042 D37 -1.94393 0.00150 0.00000 0.10563 0.10583 -1.83810 D38 -1.43590 0.00130 0.00000 0.08987 0.08967 -1.34622 Item Value Threshold Converged? Maximum Force 0.002417 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.153919 0.001800 NO RMS Displacement 0.023932 0.001200 NO Predicted change in Energy=-8.381335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695941 -1.190846 -0.442417 2 6 0 -1.544311 -1.568029 0.161994 3 6 0 -0.587516 -0.586242 0.667815 4 6 0 -0.911718 0.825454 0.488537 5 6 0 -2.153338 1.164596 -0.198057 6 6 0 -3.010264 0.209962 -0.631665 7 1 0 0.906109 -2.033524 1.210099 8 1 0 -3.417110 -1.924335 -0.803444 9 1 0 -1.299073 -2.618995 0.309646 10 6 0 0.629389 -0.988309 1.156380 11 6 0 -0.006266 1.802514 0.810479 12 1 0 -2.367993 2.224698 -0.338085 13 1 0 -3.944819 0.459872 -1.128818 14 1 0 0.809702 1.665867 1.510670 15 8 0 1.446442 1.211004 -0.551661 16 8 0 3.266175 -0.590899 -0.108442 17 16 0 1.990896 -0.136710 -0.561584 18 1 0 -0.130709 2.830587 0.490678 19 1 0 1.225444 -0.381673 1.830082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354190 0.000000 3 C 2.458376 1.461238 0.000000 4 C 2.848787 2.497111 1.459497 0.000000 5 C 2.429451 2.822727 2.503390 1.458783 0.000000 6 C 1.448060 2.437245 2.862218 2.457148 1.354128 7 H 4.051626 2.705507 2.149329 3.463943 4.644468 8 H 1.090152 2.136913 3.458568 3.937961 3.391917 9 H 2.134584 1.089254 2.183274 3.470775 3.911917 10 C 3.695265 2.459644 1.371573 2.471995 3.770022 11 C 4.214772 3.761206 2.462592 1.370451 2.456420 12 H 3.432838 3.913222 3.476106 2.182183 1.090643 13 H 2.180760 3.397207 3.948889 3.456760 2.138307 14 H 4.925940 4.221183 2.781118 2.171253 3.456968 15 O 4.789588 4.144506 2.975601 2.606066 3.617403 16 O 6.001525 4.916167 3.931099 4.451655 5.697448 17 S 4.805397 3.882000 2.891662 3.233216 4.358925 18 H 4.860350 4.631860 3.451777 2.151868 2.709411 19 H 4.603940 3.444053 2.163224 2.797206 4.233257 6 7 8 9 10 6 C 0.000000 7 H 4.874761 0.000000 8 H 2.179508 4.770377 0.000000 9 H 3.437622 2.452839 2.491506 0.000000 10 C 4.228478 1.082559 4.592516 2.663655 0.000000 11 C 3.693237 3.963245 5.303584 4.633781 2.883123 12 H 2.134915 5.590087 4.304843 5.002351 4.641243 13 H 1.087663 5.934565 2.463491 4.306806 5.314390 14 H 4.615344 3.712833 6.009210 4.924372 2.683782 15 O 4.568447 3.731316 5.792053 4.790470 2.902061 16 O 6.348923 3.064250 6.850356 5.012930 2.951331 17 S 5.013650 2.813098 5.700932 4.212443 2.351664 18 H 4.052056 5.025150 5.923214 5.576360 3.950301 19 H 4.934719 1.793032 5.555948 3.700070 1.084971 11 12 13 14 15 11 C 0.000000 12 H 2.659923 0.000000 13 H 4.590834 2.495246 0.000000 14 H 1.083857 3.718593 5.570170 0.000000 15 O 2.077419 3.952607 5.473847 2.205798 0.000000 16 O 4.157129 6.302712 7.358242 3.707934 2.598986 17 S 3.103515 4.962471 5.992527 2.989772 1.453569 18 H 1.083832 2.461583 4.773939 1.811444 2.489362 19 H 2.706913 4.940335 6.016221 2.113596 2.873702 16 17 18 19 16 O 0.000000 17 S 1.427572 0.000000 18 H 4.858429 3.796487 0.000000 19 H 2.822452 2.523091 3.735207 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 -2.718974 -1.140467 -0.451692 2 6 0 -1.567084 -1.555283 0.127019 3 6 0 -0.586317 -0.605599 0.647992 4 6 0 -0.886805 0.816213 0.512752 5 6 0 -2.130373 1.196960 -0.148019 6 6 0 -3.009907 0.270570 -0.597332 7 1 0 0.887130 -2.094284 1.130054 8 1 0 -3.457842 -1.850338 -0.823965 9 1 0 -1.339326 -2.614254 0.241830 10 6 0 0.628950 -1.043166 1.109374 11 6 0 0.040279 1.767320 0.850460 12 1 0 -2.327294 2.264296 -0.255345 13 1 0 -3.945785 0.551240 -1.075209 14 1 0 0.862174 1.596207 1.535993 15 8 0 1.465024 1.188772 -0.546341 16 8 0 3.256788 -0.657373 -0.177477 17 16 0 1.984551 -0.167672 -0.601234 18 1 0 -0.069253 2.806133 0.561388 19 1 0 1.244265 -0.466716 1.792203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0087748 0.6902895 0.5913901 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 337.2407871611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002070 -0.002116 -0.000215 Ang= -0.34 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) = -0.372464423140E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-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 -0.000003547 -0.000008463 0.000010785 2 6 0.000001704 0.000002470 -0.000012535 3 6 -0.000022624 0.000000481 0.000004808 4 6 0.000078793 0.000036383 -0.000095322 5 6 -0.000018238 0.000003393 -0.000017607 6 6 0.000007484 0.000009822 -0.000005581 7 1 -0.000000602 -0.000007619 0.000012970 8 1 -0.000000278 0.000000896 -0.000003594 9 1 0.000008701 -0.000001282 -0.000014194 10 6 0.000078840 -0.000028096 0.000095880 11 6 -0.000201780 0.000033157 0.000220157 12 1 0.000001720 0.000001648 0.000001841 13 1 -0.000002951 -0.000001675 0.000000955 14 1 0.000053961 -0.000011552 -0.000035264 15 8 -0.000021021 -0.000090789 -0.000125334 16 8 -0.000135378 -0.000029226 0.000141208 17 16 0.000089105 0.000069678 -0.000152325 18 1 0.000050854 -0.000007007 0.000024828 19 1 0.000035256 0.000027777 -0.000051676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220157 RMS 0.000064498 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 0.000278902 RMS 0.000074519 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02690 0.00439 0.00754 0.00816 0.01024 Eigenvalues --- 0.01249 0.01800 0.02004 0.02247 0.02303 Eigenvalues --- 0.02341 0.02639 0.02874 0.02996 0.03058 Eigenvalues --- 0.03652 0.05825 0.07381 0.08142 0.08506 Eigenvalues --- 0.09113 0.10364 0.10668 0.10939 0.11144 Eigenvalues --- 0.11196 0.12698 0.14711 0.14853 0.16319 Eigenvalues --- 0.17358 0.20853 0.25600 0.26222 0.26403 Eigenvalues --- 0.26567 0.27320 0.27456 0.27678 0.28019 Eigenvalues --- 0.34332 0.39570 0.40078 0.43890 0.45422 Eigenvalues --- 0.49724 0.62092 0.65027 0.69807 0.71379 Eigenvalues --- 0.84337 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.69488 -0.31797 0.31323 -0.24853 0.24520 A29 D35 R18 D37 D38 1 -0.13206 -0.13144 -0.13122 0.12194 0.11918 RFO step: Lambda0=3.151302184D-07 Lambda=-7.14540022D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00422897 RMS(Int)= 0.00002224 Iteration 2 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55905 0.00002 0.00000 0.00011 0.00011 2.55916 R2 2.73644 0.00003 0.00000 -0.00009 -0.00009 2.73635 R3 2.06009 0.00000 0.00000 0.00002 0.00002 2.06011 R4 2.76134 0.00000 0.00000 -0.00022 -0.00022 2.76112 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05840 R6 2.75805 0.00001 0.00000 -0.00018 -0.00018 2.75787 R7 2.59190 0.00012 0.00000 0.00044 0.00044 2.59234 R8 2.75670 0.00000 0.00000 -0.00012 -0.00012 2.75658 R9 2.58978 -0.00012 0.00000 0.00011 0.00011 2.58989 R10 2.55893 0.00000 0.00000 0.00007 0.00007 2.55900 R11 2.06102 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05538 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.04574 0.00001 0.00000 0.00007 0.00007 2.04581 R14 2.05030 0.00000 0.00000 0.00018 0.00018 2.05048 R15 2.04819 -0.00006 0.00000 0.00012 0.00012 2.04831 R16 3.92575 0.00002 0.00000 0.00143 0.00142 3.92718 R17 2.04815 -0.00002 0.00000 -0.00009 -0.00009 2.04805 R18 4.16835 0.00008 0.00000 0.00189 0.00189 4.17025 R19 2.74685 -0.00005 0.00000 0.00066 0.00066 2.74751 R20 2.69772 -0.00007 0.00000 0.00058 0.00058 2.69830 A1 2.10874 0.00002 0.00000 0.00005 0.00005 2.10878 A2 2.12115 -0.00001 0.00000 -0.00005 -0.00005 2.12110 A3 2.05330 -0.00001 0.00000 0.00000 0.00000 2.05330 A4 2.12257 -0.00001 0.00000 -0.00009 -0.00009 2.12248 A5 2.11848 0.00001 0.00000 -0.00001 -0.00001 2.11847 A6 2.04196 0.00001 0.00000 0.00010 0.00010 2.04207 A7 2.05095 -0.00002 0.00000 0.00003 0.00003 2.05098 A8 2.10283 0.00006 0.00000 0.00017 0.00017 2.10301 A9 2.12278 -0.00004 0.00000 -0.00023 -0.00023 2.12255 A10 2.06207 0.00006 0.00000 0.00017 0.00017 2.06223 A11 2.11061 -0.00022 0.00000 -0.00046 -0.00046 2.11016 A12 2.10268 0.00016 0.00000 0.00036 0.00036 2.10304 A13 2.12402 -0.00004 0.00000 -0.00014 -0.00014 2.12388 A14 2.04195 0.00002 0.00000 0.00005 0.00005 2.04201 A15 2.11715 0.00002 0.00000 0.00009 0.00009 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05841 0.00000 0.00000 0.00002 0.00002 2.05842 A18 2.12719 0.00000 0.00000 -0.00002 -0.00002 2.12717 A19 2.12645 0.00001 0.00000 -0.00006 -0.00006 2.12638 A20 2.14683 0.00001 0.00000 -0.00015 -0.00015 2.14668 A21 1.94830 0.00000 0.00000 -0.00031 -0.00031 1.94799 A22 2.16430 -0.00005 0.00000 -0.00002 -0.00002 2.16428 A23 1.67597 -0.00028 0.00000 -0.00265 -0.00265 1.67332 A24 2.13069 0.00014 0.00000 0.00053 0.00053 2.13122 A25 1.97866 -0.00007 0.00000 -0.00034 -0.00034 1.97832 A26 1.72835 0.00011 0.00000 0.00136 0.00136 1.72972 A27 2.12987 -0.00025 0.00000 -0.00139 -0.00140 2.12847 A28 1.88147 -0.00014 0.00000 -0.00445 -0.00444 1.87703 A29 2.24904 0.00006 0.00000 -0.00226 -0.00226 2.24678 D1 0.01990 0.00001 0.00000 0.00032 0.00032 0.02022 D2 3.14085 0.00001 0.00000 0.00062 0.00062 3.14146 D3 -3.12234 0.00000 0.00000 0.00003 0.00003 -3.12231 D4 -0.00139 0.00001 0.00000 0.00032 0.00032 -0.00107 D5 -0.00529 0.00000 0.00000 0.00059 0.00059 -0.00470 D6 3.13446 0.00000 0.00000 0.00046 0.00046 3.13492 D7 3.13692 0.00001 0.00000 0.00088 0.00088 3.13780 D8 -0.00651 0.00000 0.00000 0.00074 0.00074 -0.00577 D9 -0.00877 0.00000 0.00000 -0.00163 -0.00163 -0.01040 D10 -3.02896 0.00000 0.00000 -0.00140 -0.00140 -3.03036 D11 -3.13058 -0.00001 0.00000 -0.00191 -0.00191 -3.13249 D12 0.13242 0.00000 0.00000 -0.00168 -0.00168 0.13074 D13 -0.01571 0.00000 0.00000 0.00203 0.00203 -0.01369 D14 -3.02384 -0.00001 0.00000 0.00143 0.00143 -3.02241 D15 3.00300 0.00000 0.00000 0.00182 0.00182 3.00482 D16 -0.00512 -0.00002 0.00000 0.00122 0.00122 -0.00391 D17 -0.03187 -0.00002 0.00000 -0.00190 -0.00190 -0.03376 D18 -2.77240 -0.00006 0.00000 -0.00019 -0.00019 -2.77259 D19 -3.04698 -0.00001 0.00000 -0.00167 -0.00167 -3.04865 D20 0.49568 -0.00005 0.00000 0.00004 0.00004 0.49571 D21 0.03058 0.00000 0.00000 -0.00122 -0.00122 0.02937 D22 -3.12239 0.00000 0.00000 -0.00101 -0.00101 -3.12340 D23 3.03934 -0.00001 0.00000 -0.00068 -0.00068 3.03866 D24 -0.11363 -0.00001 0.00000 -0.00048 -0.00048 -0.11411 D25 -0.39632 0.00010 0.00000 0.00243 0.00243 -0.39389 D26 1.07723 -0.00003 0.00000 0.00104 0.00104 1.07827 D27 2.90316 -0.00005 0.00000 0.00105 0.00105 2.90420 D28 2.88183 0.00010 0.00000 0.00183 0.00183 2.88366 D29 -1.92781 -0.00004 0.00000 0.00044 0.00044 -1.92736 D30 -0.10187 -0.00005 0.00000 0.00045 0.00045 -0.10142 D31 -0.02041 0.00000 0.00000 -0.00011 -0.00011 -0.02053 D32 3.12309 0.00000 0.00000 0.00002 0.00002 3.12312 D33 3.13304 0.00000 0.00000 -0.00033 -0.00033 3.13271 D34 -0.00664 0.00000 0.00000 -0.00019 -0.00019 -0.00683 D35 -0.97823 0.00018 0.00000 -0.00856 -0.00857 -0.98680 D36 -3.14042 0.00008 0.00000 -0.00874 -0.00874 3.13403 D37 -1.83810 0.00020 0.00000 0.01812 0.01813 -1.81997 D38 -1.34622 0.00019 0.00000 0.01533 0.01532 -1.33090 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.028273 0.001800 NO RMS Displacement 0.004226 0.001200 NO Predicted change in Energy=-3.415035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695816 -1.190461 -0.442707 2 6 0 -1.543345 -1.567793 0.160134 3 6 0 -0.586931 -0.586107 0.666531 4 6 0 -0.911313 0.825518 0.487811 5 6 0 -2.153998 1.164967 -0.196562 6 6 0 -3.011131 0.210350 -0.629912 7 1 0 0.906770 -2.033227 1.209850 8 1 0 -3.416788 -1.923938 -0.804183 9 1 0 -1.297139 -2.618825 0.305712 10 6 0 0.630323 -0.987956 1.155060 11 6 0 -0.005030 1.802138 0.809005 12 1 0 -2.369180 2.225129 -0.335310 13 1 0 -3.946524 0.460350 -1.125457 14 1 0 0.813010 1.664250 1.506627 15 8 0 1.442253 1.207364 -0.558627 16 8 0 3.262782 -0.587018 -0.093480 17 16 0 1.990473 -0.139234 -0.562046 18 1 0 -0.129394 2.830642 0.490727 19 1 0 1.226076 -0.381154 1.829033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354247 0.000000 3 C 2.458261 1.461120 0.000000 4 C 2.848593 2.496953 1.459400 0.000000 5 C 2.429443 2.822784 2.503376 1.458718 0.000000 6 C 1.448012 2.437285 2.862141 2.457025 1.354165 7 H 4.052138 2.705844 2.149534 3.463984 4.644862 8 H 1.090163 2.136945 3.458451 3.937786 3.391928 9 H 2.134632 1.089256 2.183238 3.470666 3.911978 10 C 3.695547 2.459862 1.371805 2.471952 3.770199 11 C 4.214588 3.760835 2.462239 1.370511 2.456667 12 H 3.432852 3.913276 3.476082 2.182159 1.090640 13 H 2.180733 3.397261 3.948817 3.456659 2.138336 14 H 4.925559 4.220374 2.780234 2.171347 3.457350 15 O 4.783996 4.139071 2.972396 2.603865 3.614680 16 O 5.999249 4.911730 3.924017 4.444797 5.693995 17 S 4.804230 3.879458 2.890002 3.233158 4.360179 18 H 4.860770 4.631930 3.451727 2.152192 2.710325 19 H 4.604022 3.444275 2.163426 2.797028 4.233016 6 7 8 9 10 6 C 0.000000 7 H 4.875275 0.000000 8 H 2.179475 4.770894 0.000000 9 H 3.437643 2.453080 2.491516 0.000000 10 C 4.228740 1.082598 4.592799 2.663876 0.000000 11 C 3.693360 3.962585 5.303405 4.633331 2.882368 12 H 2.135000 5.590435 4.304890 5.002407 4.641350 13 H 1.087670 5.935154 2.463466 4.306833 5.314685 14 H 4.615482 3.710553 6.008837 4.923379 2.681635 15 O 4.564181 3.730373 5.785813 4.784461 2.900928 16 O 6.347089 3.056303 6.849023 5.008040 2.940994 17 S 5.014265 2.810915 5.699322 4.208298 2.349211 18 H 4.052921 5.024738 5.923663 5.576249 3.949708 19 H 4.934593 1.792956 5.556096 3.700580 1.085067 11 12 13 14 15 11 C 0.000000 12 H 2.660373 0.000000 13 H 4.591069 2.495354 0.000000 14 H 1.083918 3.719362 5.570494 0.000000 15 O 2.078173 3.951296 5.469758 2.206799 0.000000 16 O 4.147426 6.299655 7.357721 3.691874 2.598171 17 S 3.103344 4.964695 5.993736 2.986366 1.453919 18 H 1.083784 2.462849 4.775021 1.811255 2.491234 19 H 2.706075 4.939935 6.016056 2.111456 2.875941 16 17 18 19 16 O 0.000000 17 S 1.427878 0.000000 18 H 4.850624 3.797674 0.000000 19 H 2.808310 2.521922 3.734165 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 -2.718365 -1.140253 -0.450802 2 6 0 -1.564947 -1.555364 0.124779 3 6 0 -0.584379 -0.605970 0.646325 4 6 0 -0.885671 0.815788 0.513365 5 6 0 -2.131047 1.197022 -0.143565 6 6 0 -3.010900 0.270786 -0.592684 7 1 0 0.890153 -2.094490 1.126490 8 1 0 -3.457158 -1.849988 -0.823518 9 1 0 -1.335767 -2.614390 0.236216 10 6 0 0.631844 -1.043359 1.106045 11 6 0 0.042222 1.766448 0.850349 12 1 0 -2.328956 2.264426 -0.248337 13 1 0 -3.948158 0.551665 -1.067743 14 1 0 0.866862 1.593735 1.532273 15 8 0 1.460248 1.186798 -0.553934 16 8 0 3.254241 -0.652228 -0.166551 17 16 0 1.984068 -0.168549 -0.604216 18 1 0 -0.067848 2.805897 0.563961 19 1 0 1.247330 -0.467215 1.789129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110485 0.6908607 0.5919103 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 337.3121942143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000240 -0.000157 Ang= -0.03 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) = -0.372765569028E-02 A.U. after 14 cycles NFock= 13 Conv=0.79D-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 0.000006612 -0.000009433 -0.000001141 2 6 -0.000009133 -0.000003169 -0.000006859 3 6 0.000015458 -0.000023961 0.000012380 4 6 0.000035384 0.000049517 0.000003425 5 6 -0.000009569 0.000003664 -0.000014046 6 6 0.000002648 0.000011458 0.000000505 7 1 0.000005612 0.000000292 -0.000000077 8 1 -0.000000840 0.000000183 0.000001299 9 1 -0.000002195 -0.000000217 0.000003385 10 6 -0.000049733 -0.000023521 0.000006217 11 6 -0.000064188 -0.000021641 0.000044189 12 1 -0.000000118 0.000000178 0.000000416 13 1 -0.000000107 -0.000000115 -0.000000475 14 1 0.000008158 0.000009472 -0.000002571 15 8 0.000012347 -0.000026837 -0.000059375 16 8 0.000029526 0.000000253 -0.000033584 17 16 -0.000002041 0.000042179 0.000057120 18 1 0.000016372 -0.000011043 -0.000009258 19 1 0.000005809 0.000002741 -0.000001550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064188 RMS 0.000021837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106122 RMS 0.000028012 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02987 0.00483 0.00623 0.00815 0.01021 Eigenvalues --- 0.01264 0.01798 0.01993 0.02248 0.02307 Eigenvalues --- 0.02378 0.02642 0.02884 0.03010 0.03058 Eigenvalues --- 0.03676 0.05882 0.07435 0.08164 0.08526 Eigenvalues --- 0.09119 0.10364 0.10669 0.10939 0.11144 Eigenvalues --- 0.11196 0.12730 0.14711 0.14853 0.16330 Eigenvalues --- 0.17412 0.20874 0.25611 0.26223 0.26403 Eigenvalues --- 0.26569 0.27320 0.27455 0.27679 0.28019 Eigenvalues --- 0.34305 0.39569 0.40079 0.43894 0.45416 Eigenvalues --- 0.49726 0.62123 0.65027 0.69780 0.71377 Eigenvalues --- 0.84419 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.69243 -0.33546 0.31215 -0.25787 0.24434 A29 R18 D27 D15 R19 1 -0.13190 -0.12894 -0.11879 -0.11814 0.10788 RFO step: Lambda0=8.076282074D-08 Lambda=-4.02014150D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093488 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 -0.00001 0.00000 0.00000 0.00000 2.55915 R2 2.73635 0.00000 0.00000 0.00000 0.00000 2.73635 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76112 0.00001 0.00000 0.00001 0.00001 2.76113 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75787 0.00005 0.00000 0.00003 0.00003 2.75790 R7 2.59234 -0.00003 0.00000 0.00000 0.00000 2.59233 R8 2.75658 0.00002 0.00000 0.00002 0.00002 2.75659 R9 2.58989 -0.00001 0.00000 0.00000 0.00000 2.58989 R10 2.55900 -0.00001 0.00000 0.00000 0.00000 2.55900 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 2.04581 0.00000 0.00000 -0.00002 -0.00002 2.04579 R14 2.05048 0.00000 0.00000 0.00000 0.00000 2.05047 R15 2.04831 0.00002 0.00000 -0.00001 -0.00001 2.04830 R16 3.92718 0.00004 0.00000 -0.00101 -0.00101 3.92617 R17 2.04805 -0.00001 0.00000 -0.00001 -0.00001 2.04805 R18 4.17025 0.00000 0.00000 0.00179 0.00179 4.17204 R19 2.74751 -0.00003 0.00000 -0.00006 -0.00006 2.74745 R20 2.69830 0.00002 0.00000 -0.00003 -0.00003 2.69827 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 A4 2.12248 0.00001 0.00000 0.00002 0.00002 2.12250 A5 2.11847 -0.00001 0.00000 -0.00001 -0.00001 2.11846 A6 2.04207 0.00000 0.00000 -0.00002 -0.00001 2.04205 A7 2.05098 0.00000 0.00000 -0.00003 -0.00003 2.05095 A8 2.10301 -0.00003 0.00000 0.00000 0.00000 2.10301 A9 2.12255 0.00004 0.00000 0.00000 0.00000 2.12256 A10 2.06223 -0.00002 0.00000 0.00000 0.00000 2.06223 A11 2.11016 0.00011 0.00000 0.00004 0.00004 2.11019 A12 2.10304 -0.00008 0.00000 -0.00009 -0.00009 2.10295 A13 2.12388 0.00002 0.00000 0.00000 0.00000 2.12388 A14 2.04201 -0.00001 0.00000 0.00000 0.00000 2.04201 A15 2.11724 -0.00001 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12638 0.00001 0.00000 0.00003 0.00003 2.12641 A20 2.14668 0.00000 0.00000 0.00002 0.00002 2.14669 A21 1.94799 0.00000 0.00000 -0.00002 -0.00002 1.94797 A22 2.16428 0.00003 0.00000 0.00012 0.00012 2.16441 A23 1.67332 0.00009 0.00000 -0.00033 -0.00033 1.67300 A24 2.13122 -0.00004 0.00000 -0.00001 -0.00001 2.13121 A25 1.97832 0.00001 0.00000 -0.00010 -0.00010 1.97822 A26 1.72972 -0.00007 0.00000 -0.00109 -0.00109 1.72862 A27 2.12847 0.00007 0.00000 -0.00028 -0.00029 2.12819 A28 1.87703 0.00003 0.00000 -0.00087 -0.00087 1.87616 A29 2.24678 0.00001 0.00000 0.00021 0.00021 2.24698 D1 0.02022 0.00000 0.00000 -0.00019 -0.00019 0.02003 D2 3.14146 -0.00001 0.00000 -0.00023 -0.00023 3.14123 D3 -3.12231 0.00000 0.00000 -0.00006 -0.00006 -3.12238 D4 -0.00107 0.00000 0.00000 -0.00011 -0.00011 -0.00118 D5 -0.00470 0.00000 0.00000 -0.00028 -0.00028 -0.00498 D6 3.13492 0.00000 0.00000 -0.00021 -0.00021 3.13471 D7 3.13780 0.00000 0.00000 -0.00040 -0.00040 3.13740 D8 -0.00577 0.00000 0.00000 -0.00033 -0.00033 -0.00610 D9 -0.01040 0.00000 0.00000 0.00073 0.00073 -0.00967 D10 -3.03036 -0.00001 0.00000 0.00094 0.00094 -3.02942 D11 -3.13249 0.00000 0.00000 0.00077 0.00077 -3.13172 D12 0.13074 -0.00001 0.00000 0.00098 0.00098 0.13172 D13 -0.01369 0.00000 0.00000 -0.00081 -0.00081 -0.01450 D14 -3.02241 0.00000 0.00000 -0.00035 -0.00035 -3.02276 D15 3.00482 0.00001 0.00000 -0.00102 -0.00102 3.00380 D16 -0.00391 0.00001 0.00000 -0.00056 -0.00056 -0.00447 D17 -0.03376 0.00001 0.00000 0.00036 0.00036 -0.03341 D18 -2.77259 0.00000 0.00000 0.00027 0.00027 -2.77232 D19 -3.04865 0.00000 0.00000 0.00058 0.00058 -3.04807 D20 0.49571 -0.00001 0.00000 0.00048 0.00048 0.49620 D21 0.02937 -0.00001 0.00000 0.00039 0.00039 0.02975 D22 -3.12340 -0.00001 0.00000 0.00038 0.00038 -3.12302 D23 3.03866 0.00001 0.00000 -0.00006 -0.00006 3.03859 D24 -0.11411 0.00001 0.00000 -0.00007 -0.00007 -0.11418 D25 -0.39389 0.00001 0.00000 -0.00056 -0.00056 -0.39445 D26 1.07827 0.00004 0.00000 0.00092 0.00092 1.07919 D27 2.90420 0.00001 0.00000 -0.00063 -0.00063 2.90358 D28 2.88366 0.00000 0.00000 -0.00009 -0.00009 2.88357 D29 -1.92736 0.00004 0.00000 0.00139 0.00139 -1.92597 D30 -0.10142 0.00001 0.00000 -0.00016 -0.00016 -0.10158 D31 -0.02053 0.00000 0.00000 0.00017 0.00017 -0.02036 D32 3.12312 0.00000 0.00000 0.00010 0.00010 3.12321 D33 3.13271 0.00000 0.00000 0.00018 0.00018 3.13289 D34 -0.00683 0.00000 0.00000 0.00011 0.00011 -0.00672 D35 -0.98680 -0.00009 0.00000 -0.00195 -0.00195 -0.98875 D36 3.13403 -0.00005 0.00000 -0.00160 -0.00160 3.13243 D37 -1.81997 -0.00004 0.00000 -0.00010 -0.00010 -1.82008 D38 -1.33090 -0.00005 0.00000 -0.00077 -0.00077 -1.33167 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004321 0.001800 NO RMS Displacement 0.000935 0.001200 YES Predicted change in Energy=-1.606252D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.696012 -1.190428 -0.442531 2 6 0 -1.543872 -1.567941 0.160825 3 6 0 -0.587124 -0.586420 0.666931 4 6 0 -0.911273 0.825267 0.488159 5 6 0 -2.153552 1.164904 -0.196877 6 6 0 -3.010749 0.210425 -0.630402 7 1 0 0.906712 -2.033758 1.209320 8 1 0 -3.417195 -1.923780 -0.803836 9 1 0 -1.298206 -2.619002 0.307093 10 6 0 0.630248 -0.988478 1.154987 11 6 0 -0.004909 1.801784 0.809428 12 1 0 -2.368376 2.225092 -0.335968 13 1 0 -3.945799 0.460567 -1.126522 14 1 0 0.812782 1.664092 1.507492 15 8 0 1.440905 1.207592 -0.559202 16 8 0 3.263693 -0.584731 -0.094481 17 16 0 1.990417 -0.138448 -0.561800 18 1 0 -0.128832 2.830176 0.490626 19 1 0 1.226242 -0.381923 1.828966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354246 0.000000 3 C 2.458280 1.461128 0.000000 4 C 2.848597 2.496953 1.459415 0.000000 5 C 2.429444 2.822782 2.503397 1.458727 0.000000 6 C 1.448014 2.437284 2.862166 2.457033 1.354164 7 H 4.052091 2.705863 2.149540 3.463982 4.644787 8 H 1.090161 2.136944 3.458467 3.937786 3.391926 9 H 2.134625 1.089255 2.183234 3.470662 3.911975 10 C 3.695518 2.459865 1.371803 2.471966 3.770163 11 C 4.214590 3.760870 2.462275 1.370509 2.456610 12 H 3.432853 3.913273 3.476099 2.182165 1.090639 13 H 2.180733 3.397257 3.948842 3.456667 2.138336 14 H 4.925700 4.220589 2.780483 2.171413 3.457341 15 O 4.783116 4.138951 2.972336 2.603052 3.612924 16 O 6.000508 4.913712 3.925372 4.444987 5.693703 17 S 4.804530 3.880314 2.890359 3.232796 4.359401 18 H 4.860705 4.631904 3.451702 2.152180 2.710218 19 H 4.604070 3.444251 2.163433 2.797149 4.233170 6 7 8 9 10 6 C 0.000000 7 H 4.875186 0.000000 8 H 2.179474 4.770856 0.000000 9 H 3.437639 2.453199 2.491508 0.000000 10 C 4.228693 1.082588 4.592774 2.663920 0.000000 11 C 3.693320 3.962620 5.303409 4.633391 2.882429 12 H 2.134999 5.590342 4.304888 5.002404 4.641306 13 H 1.087669 5.935039 2.463465 4.306826 5.314623 14 H 4.615532 3.711041 6.008975 4.923630 2.682109 15 O 4.562525 3.730870 5.785021 4.784979 2.901437 16 O 6.347292 3.058584 6.850584 5.011032 2.942655 17 S 5.013789 2.811314 5.699848 4.209889 2.349462 18 H 4.052808 5.024612 5.923602 5.576259 3.949645 19 H 4.934720 1.792936 5.556121 3.700467 1.085064 11 12 13 14 15 11 C 0.000000 12 H 2.660281 0.000000 13 H 4.591011 2.495354 0.000000 14 H 1.083916 3.719252 5.570512 0.000000 15 O 2.077640 3.949146 5.467767 2.207749 0.000000 16 O 4.146838 6.298700 7.357618 3.691949 2.598259 17 S 3.102594 4.963506 5.993029 2.986293 1.453890 18 H 1.083781 2.462710 4.774878 1.811189 2.489777 19 H 2.706247 4.940116 6.016204 2.111984 2.876802 16 17 18 19 16 O 0.000000 17 S 1.427861 0.000000 18 H 4.849038 3.796254 0.000000 19 H 2.809267 2.521706 3.734295 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 -2.718905 -1.139280 -0.451293 2 6 0 -1.565994 -1.555264 0.124672 3 6 0 -0.584785 -0.606629 0.646414 4 6 0 -0.885325 0.815358 0.514046 5 6 0 -2.130128 1.197547 -0.143436 6 6 0 -3.010354 0.271982 -0.593205 7 1 0 0.889303 -2.096097 1.125027 8 1 0 -3.458139 -1.848451 -0.824201 9 1 0 -1.337733 -2.614466 0.236324 10 6 0 0.631363 -1.044868 1.105515 11 6 0 0.042973 1.765421 0.851595 12 1 0 -2.327291 2.265102 -0.248069 13 1 0 -3.947146 0.553573 -1.068759 14 1 0 0.867173 1.592281 1.533936 15 8 0 1.459394 1.186552 -0.553842 16 8 0 3.254995 -0.651271 -0.167613 17 16 0 1.984042 -0.168451 -0.603907 18 1 0 -0.066276 2.804938 0.565152 19 1 0 1.247256 -0.469516 1.788897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111525 0.6908221 0.5919334 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 337.3120225965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000273 -0.000001 0.000089 Ang= -0.03 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) = -0.372776337099E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-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 -0.000002374 0.000000908 0.000002099 2 6 0.000002735 -0.000000101 -0.000001401 3 6 -0.000009031 0.000002921 -0.000007404 4 6 0.000003429 -0.000005442 -0.000008043 5 6 -0.000001423 -0.000000578 0.000003883 6 6 -0.000000053 -0.000001192 0.000000153 7 1 -0.000000978 -0.000000502 0.000000230 8 1 0.000000306 0.000000151 -0.000000634 9 1 0.000001501 0.000000053 -0.000002528 10 6 0.000007974 0.000003290 0.000014246 11 6 -0.000006358 0.000009167 0.000003413 12 1 0.000000427 0.000000041 -0.000000338 13 1 -0.000000109 -0.000000122 0.000000047 14 1 0.000004070 -0.000006591 -0.000013436 15 8 0.000005357 0.000001739 0.000006175 16 8 -0.000004380 -0.000000555 -0.000002343 17 16 0.000003316 -0.000008450 -0.000002336 18 1 -0.000004305 0.000003623 0.000007694 19 1 -0.000000103 0.000001641 0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014246 RMS 0.000004648 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 0.000019833 RMS 0.000005317 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02898 0.00515 0.00662 0.00809 0.01040 Eigenvalues --- 0.01360 0.01797 0.01981 0.02248 0.02306 Eigenvalues --- 0.02336 0.02599 0.02868 0.03049 0.03076 Eigenvalues --- 0.03674 0.05880 0.07435 0.08180 0.08527 Eigenvalues --- 0.09124 0.10365 0.10670 0.10939 0.11144 Eigenvalues --- 0.11196 0.12779 0.14711 0.14852 0.16345 Eigenvalues --- 0.17473 0.20923 0.25627 0.26223 0.26403 Eigenvalues --- 0.26574 0.27320 0.27454 0.27683 0.28019 Eigenvalues --- 0.34294 0.39569 0.40087 0.43903 0.45421 Eigenvalues --- 0.49736 0.62239 0.65027 0.69762 0.71382 Eigenvalues --- 0.84747 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.69620 -0.33244 0.31520 -0.25841 0.24887 R18 A29 R19 D27 D15 1 -0.14609 -0.13356 0.11123 -0.10971 -0.10955 RFO step: Lambda0=5.449284206D-09 Lambda=-2.73558844D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027231 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55915 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73635 0.00000 0.00000 -0.00002 -0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76113 0.00000 0.00000 -0.00003 -0.00003 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75790 -0.00001 0.00000 -0.00005 -0.00005 2.75785 R7 2.59233 0.00001 0.00000 0.00006 0.00006 2.59239 R8 2.75659 0.00000 0.00000 -0.00002 -0.00002 2.75657 R9 2.58989 0.00000 0.00000 0.00004 0.00004 2.58993 R10 2.55900 0.00000 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04579 0.00000 0.00000 0.00001 0.00001 2.04580 R14 2.05047 0.00000 0.00000 0.00001 0.00001 2.05048 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92617 0.00001 0.00000 -0.00043 -0.00043 3.92574 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 4.17204 0.00000 0.00000 -0.00087 -0.00087 4.17117 R19 2.74745 0.00001 0.00000 0.00007 0.00007 2.74753 R20 2.69827 0.00000 0.00000 0.00002 0.00002 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12250 0.00000 0.00000 -0.00002 -0.00002 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04205 0.00000 0.00000 0.00002 0.00002 2.04207 A7 2.05095 0.00000 0.00000 0.00002 0.00002 2.05097 A8 2.10301 0.00001 0.00000 0.00002 0.00002 2.10303 A9 2.12256 -0.00001 0.00000 -0.00004 -0.00004 2.12252 A10 2.06223 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11019 -0.00002 0.00000 -0.00003 -0.00003 2.11016 A12 2.10295 0.00002 0.00000 0.00002 0.00002 2.10297 A13 2.12388 0.00000 0.00000 -0.00001 -0.00001 2.12387 A14 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12641 0.00000 0.00000 -0.00003 -0.00003 2.12638 A20 2.14669 0.00000 0.00000 -0.00004 -0.00004 2.14665 A21 1.94797 0.00000 0.00000 -0.00001 -0.00001 1.94797 A22 2.16441 -0.00001 0.00000 -0.00002 -0.00002 2.16438 A23 1.67300 -0.00001 0.00000 0.00010 0.00010 1.67309 A24 2.13121 0.00001 0.00000 -0.00001 -0.00001 2.13120 A25 1.97822 0.00000 0.00000 0.00002 0.00002 1.97824 A26 1.72862 0.00001 0.00000 0.00025 0.00025 1.72888 A27 2.12819 0.00000 0.00000 0.00009 0.00009 2.12828 A28 1.87616 0.00000 0.00000 0.00011 0.00011 1.87627 A29 2.24698 0.00001 0.00000 -0.00005 -0.00005 2.24694 D1 0.02003 0.00000 0.00000 0.00006 0.00006 0.02010 D2 3.14123 0.00000 0.00000 0.00005 0.00005 3.14128 D3 -3.12238 0.00000 0.00000 0.00003 0.00003 -3.12234 D4 -0.00118 0.00000 0.00000 0.00002 0.00002 -0.00116 D5 -0.00498 0.00000 0.00000 0.00010 0.00010 -0.00488 D6 3.13471 0.00000 0.00000 0.00008 0.00008 3.13478 D7 3.13740 0.00000 0.00000 0.00013 0.00013 3.13753 D8 -0.00610 0.00000 0.00000 0.00010 0.00010 -0.00599 D9 -0.00967 0.00000 0.00000 -0.00028 -0.00028 -0.00995 D10 -3.02942 -0.00001 0.00000 -0.00028 -0.00028 -3.02969 D11 -3.13172 0.00000 0.00000 -0.00026 -0.00026 -3.13198 D12 0.13172 0.00000 0.00000 -0.00026 -0.00026 0.13146 D13 -0.01450 0.00000 0.00000 0.00033 0.00033 -0.01417 D14 -3.02276 0.00000 0.00000 0.00030 0.00030 -3.02247 D15 3.00380 0.00001 0.00000 0.00033 0.00033 3.00413 D16 -0.00447 0.00001 0.00000 0.00030 0.00030 -0.00416 D17 -0.03341 0.00000 0.00000 -0.00010 -0.00010 -0.03350 D18 -2.77232 0.00000 0.00000 0.00015 0.00015 -2.77216 D19 -3.04807 0.00000 0.00000 -0.00010 -0.00010 -3.04817 D20 0.49620 0.00000 0.00000 0.00015 0.00015 0.49635 D21 0.02975 0.00000 0.00000 -0.00018 -0.00018 0.02957 D22 -3.12302 0.00000 0.00000 -0.00017 -0.00017 -3.12319 D23 3.03859 0.00000 0.00000 -0.00016 -0.00016 3.03844 D24 -0.11418 0.00000 0.00000 -0.00014 -0.00014 -0.11432 D25 -0.39445 0.00001 0.00000 -0.00005 -0.00005 -0.39451 D26 1.07919 0.00000 0.00000 -0.00030 -0.00030 1.07888 D27 2.90358 0.00000 0.00000 0.00007 0.00007 2.90364 D28 2.88357 0.00001 0.00000 -0.00008 -0.00008 2.88349 D29 -1.92597 0.00000 0.00000 -0.00033 -0.00033 -1.92631 D30 -0.10158 0.00000 0.00000 0.00004 0.00004 -0.10154 D31 -0.02036 0.00000 0.00000 -0.00004 -0.00004 -0.02040 D32 3.12321 0.00000 0.00000 -0.00001 -0.00001 3.12320 D33 3.13289 0.00000 0.00000 -0.00005 -0.00005 3.13284 D34 -0.00672 0.00000 0.00000 -0.00002 -0.00002 -0.00675 D35 -0.98875 0.00001 0.00000 0.00026 0.00026 -0.98849 D36 3.13243 0.00001 0.00000 0.00019 0.00019 3.13262 D37 -1.82008 0.00000 0.00000 -0.00009 -0.00009 -1.82017 D38 -1.33167 0.00000 0.00000 0.00007 0.00007 -1.33160 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000911 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-1.095330D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -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) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2077 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5301 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6456 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6105 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.001 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.511 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4934 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6136 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1573 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.905 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4902 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6894 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9983 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9388 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.878 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8345 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9965 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6106 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0113 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8556 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1091 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3435 -DE/DX = 0.0 ! ! A26 A(15,11,18) 99.0429 -DE/DX = 0.0 ! ! A27 A(11,15,17) 121.9362 -DE/DX = 0.0 ! ! A28 A(14,15,17) 107.496 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.7427 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1478 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9792 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.899 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0676 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2853 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6056 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7597 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3493 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.554 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5728 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4343 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.547 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8307 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1916 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.105 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.256 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.914 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8422 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6417 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4301 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.7046 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9358 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0985 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5419 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.6003 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8328 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3628 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2166 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3502 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8203 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1665 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.947 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.5014 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3851 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -56.6509 -DE/DX = 0.0 ! ! D36 D(18,11,15,17) 179.4751 -DE/DX = 0.0 ! ! D37 D(11,15,17,16) -104.2828 -DE/DX = 0.0 ! ! D38 D(14,15,17,16) -76.2992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.696012 -1.190428 -0.442531 2 6 0 -1.543872 -1.567941 0.160825 3 6 0 -0.587124 -0.586420 0.666931 4 6 0 -0.911273 0.825267 0.488159 5 6 0 -2.153552 1.164904 -0.196877 6 6 0 -3.010749 0.210425 -0.630402 7 1 0 0.906712 -2.033758 1.209320 8 1 0 -3.417195 -1.923780 -0.803836 9 1 0 -1.298206 -2.619002 0.307093 10 6 0 0.630248 -0.988478 1.154987 11 6 0 -0.004909 1.801784 0.809428 12 1 0 -2.368376 2.225092 -0.335968 13 1 0 -3.945799 0.460567 -1.126522 14 1 0 0.812782 1.664092 1.507492 15 8 0 1.440905 1.207592 -0.559202 16 8 0 3.263693 -0.584731 -0.094481 17 16 0 1.990417 -0.138448 -0.561800 18 1 0 -0.128832 2.830176 0.490626 19 1 0 1.226242 -0.381923 1.828966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354246 0.000000 3 C 2.458280 1.461128 0.000000 4 C 2.848597 2.496953 1.459415 0.000000 5 C 2.429444 2.822782 2.503397 1.458727 0.000000 6 C 1.448014 2.437284 2.862166 2.457033 1.354164 7 H 4.052091 2.705863 2.149540 3.463982 4.644787 8 H 1.090161 2.136944 3.458467 3.937786 3.391926 9 H 2.134625 1.089255 2.183234 3.470662 3.911975 10 C 3.695518 2.459865 1.371803 2.471966 3.770163 11 C 4.214590 3.760870 2.462275 1.370509 2.456610 12 H 3.432853 3.913273 3.476099 2.182165 1.090639 13 H 2.180733 3.397257 3.948842 3.456667 2.138336 14 H 4.925700 4.220589 2.780483 2.171413 3.457341 15 O 4.783116 4.138951 2.972336 2.603052 3.612924 16 O 6.000508 4.913712 3.925372 4.444987 5.693703 17 S 4.804530 3.880314 2.890359 3.232796 4.359401 18 H 4.860705 4.631904 3.451702 2.152180 2.710218 19 H 4.604070 3.444251 2.163433 2.797149 4.233170 6 7 8 9 10 6 C 0.000000 7 H 4.875186 0.000000 8 H 2.179474 4.770856 0.000000 9 H 3.437639 2.453199 2.491508 0.000000 10 C 4.228693 1.082588 4.592774 2.663920 0.000000 11 C 3.693320 3.962620 5.303409 4.633391 2.882429 12 H 2.134999 5.590342 4.304888 5.002404 4.641306 13 H 1.087669 5.935039 2.463465 4.306826 5.314623 14 H 4.615532 3.711041 6.008975 4.923630 2.682109 15 O 4.562525 3.730870 5.785021 4.784979 2.901437 16 O 6.347292 3.058584 6.850584 5.011032 2.942655 17 S 5.013789 2.811314 5.699848 4.209889 2.349462 18 H 4.052808 5.024612 5.923602 5.576259 3.949645 19 H 4.934720 1.792936 5.556121 3.700467 1.085064 11 12 13 14 15 11 C 0.000000 12 H 2.660281 0.000000 13 H 4.591011 2.495354 0.000000 14 H 1.083916 3.719252 5.570512 0.000000 15 O 2.077640 3.949146 5.467767 2.207749 0.000000 16 O 4.146838 6.298700 7.357618 3.691949 2.598259 17 S 3.102594 4.963506 5.993029 2.986293 1.453890 18 H 1.083781 2.462710 4.774878 1.811189 2.489777 19 H 2.706247 4.940116 6.016204 2.111984 2.876802 16 17 18 19 16 O 0.000000 17 S 1.427861 0.000000 18 H 4.849038 3.796254 0.000000 19 H 2.809267 2.521706 3.734295 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 -2.718905 -1.139280 -0.451293 2 6 0 -1.565994 -1.555264 0.124672 3 6 0 -0.584785 -0.606629 0.646414 4 6 0 -0.885325 0.815358 0.514046 5 6 0 -2.130128 1.197547 -0.143436 6 6 0 -3.010354 0.271982 -0.593205 7 1 0 0.889303 -2.096097 1.125027 8 1 0 -3.458139 -1.848451 -0.824201 9 1 0 -1.337733 -2.614466 0.236324 10 6 0 0.631363 -1.044868 1.105515 11 6 0 0.042973 1.765421 0.851595 12 1 0 -2.327291 2.265102 -0.248069 13 1 0 -3.947146 0.553573 -1.068759 14 1 0 0.867173 1.592281 1.533936 15 8 0 1.459394 1.186552 -0.553842 16 8 0 3.254995 -0.651271 -0.167613 17 16 0 1.984042 -0.168451 -0.603907 18 1 0 -0.066276 2.804938 0.565152 19 1 0 1.247256 -0.469516 1.788897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111525 0.6908221 0.5919334 ********************************************************************** 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 -1.08059 -1.01844 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84889 -0.77588 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61352 -0.59375 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51864 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44368 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03881 -0.01313 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16550 0.17960 0.18552 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20570 0.20985 0.21089 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259753 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795547 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069817 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221112 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 O 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 S 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 0.823318 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839419 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543384 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089312 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856674 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 O 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 S 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 0.845519 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852413 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638736 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633132 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801889 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852220 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.821429 Mulliken charges: 1 1 C -0.055146 2 C -0.259753 3 C 0.204453 4 C -0.142452 5 C -0.069817 6 C -0.221112 7 H 0.176682 8 H 0.141274 9 H 0.160581 10 C -0.543384 11 C -0.089312 12 H 0.143326 13 H 0.154481 14 H 0.147587 15 O -0.638736 16 O -0.633132 17 S 1.198111 18 H 0.147780 19 H 0.178571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086128 2 C -0.099173 3 C 0.204453 4 C -0.142452 5 C 0.073509 6 C -0.066630 10 C -0.188132 11 C 0.206055 15 O -0.638736 16 O -0.633132 17 S 1.198111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8187 Y= 0.5582 Z= -0.3814 Tot= 2.8986 N-N= 3.373120225965D+02 E-N=-6.031409208775D+02 KE=-3.430468741443D+01 1|1| IMPERIAL COLLEGE-CHWS-123|FTS|RPM6|ZDO|C8H8O2S1|SL8514|21-Feb-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity int=grid=ultrafine|| ex3 DA ts pm6||0,1|C,-2.6960124599,-1.1904276828,-0.4425313836|C,-1.54 38723446,-1.5679405061,0.1608245046|C,-0.587124043,-0.5864199744,0.666 9311565|C,-0.9112733531,0.8252672351,0.488159051|C,-2.153552123,1.1649 042046,-0.1968774134|C,-3.0107494138,0.210425037,-0.6304021159|H,0.906 7118991,-2.0337582774,1.2093204378|H,-3.4171952645,-1.9237797017,-0.80 38361708|H,-1.2982060321,-2.6190021991,0.307093462|C,0.6302475487,-0.9 884777172,1.1549873653|C,-0.0049092386,1.8017844576,0.809427561|H,-2.3 683755781,2.2250924115,-0.3359679285|H,-3.9457993922,0.4605672273,-1.1 265220191|H,0.8127822898,1.6640923054,1.5074923032|O,1.4409046703,1.20 75924591,-0.5592022009|O,3.2636930926,-0.584731202,-0.0944805625|S,1.9 904170702,-0.1384477964,-0.5617996922|H,-0.1288316173,2.8301760387,0.4 906258152|H,1.2262422895,-0.3819233192,1.8289658301||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.0037278|RMSD=4.373e-009|RMSF=4.648e-006|Dipole =-1.1105522,0.1946947,-0.1712118|PG=C01 [X(C8H8O2S1)]||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 18:09:10 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_ts_pm6.chk" ------------- ex3 DA ts pm6 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6960124599,-1.1904276828,-0.4425313836 C,0,-1.5438723446,-1.5679405061,0.1608245046 C,0,-0.587124043,-0.5864199744,0.6669311565 C,0,-0.9112733531,0.8252672351,0.488159051 C,0,-2.153552123,1.1649042046,-0.1968774134 C,0,-3.0107494138,0.210425037,-0.6304021159 H,0,0.9067118991,-2.0337582774,1.2093204378 H,0,-3.4171952645,-1.9237797017,-0.8038361708 H,0,-1.2982060321,-2.6190021991,0.307093462 C,0,0.6302475487,-0.9884777172,1.1549873653 C,0,-0.0049092386,1.8017844576,0.809427561 H,0,-2.3683755781,2.2250924115,-0.3359679285 H,0,-3.9457993922,0.4605672273,-1.1265220191 H,0,0.8127822898,1.6640923054,1.5074923032 O,0,1.4409046703,1.2075924591,-0.5592022009 O,0,3.2636930926,-0.584731202,-0.0944805625 S,0,1.9904170702,-0.1384477964,-0.5617996922 H,0,-0.1288316173,2.8301760387,0.4906258152 H,0,1.2262422895,-0.3819233192,1.8289658301 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 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) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0776 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2077 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5301 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6456 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6105 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.001 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.511 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4934 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6136 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1573 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.905 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4902 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6894 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9983 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9388 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.878 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8345 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9965 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6106 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0113 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8556 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1091 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3435 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 99.0429 calculate D2E/DX2 analytically ! ! A27 A(11,15,17) 121.9362 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 107.496 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.7427 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1478 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9792 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.899 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0676 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2853 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6056 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7597 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3493 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.554 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5728 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4343 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.547 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8307 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1916 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.105 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.256 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.914 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8422 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6417 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.4301 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.7046 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9358 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0985 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5419 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.6003 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.8328 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.3628 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2166 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.3502 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.8203 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1665 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.947 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.5014 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3851 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -56.6509 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,17) 179.4751 calculate D2E/DX2 analytically ! ! D37 D(11,15,17,16) -104.2828 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,16) -76.2992 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.696012 -1.190428 -0.442531 2 6 0 -1.543872 -1.567941 0.160825 3 6 0 -0.587124 -0.586420 0.666931 4 6 0 -0.911273 0.825267 0.488159 5 6 0 -2.153552 1.164904 -0.196877 6 6 0 -3.010749 0.210425 -0.630402 7 1 0 0.906712 -2.033758 1.209320 8 1 0 -3.417195 -1.923780 -0.803836 9 1 0 -1.298206 -2.619002 0.307093 10 6 0 0.630248 -0.988478 1.154987 11 6 0 -0.004909 1.801784 0.809428 12 1 0 -2.368376 2.225092 -0.335968 13 1 0 -3.945799 0.460567 -1.126522 14 1 0 0.812782 1.664092 1.507492 15 8 0 1.440905 1.207592 -0.559202 16 8 0 3.263693 -0.584731 -0.094481 17 16 0 1.990417 -0.138448 -0.561800 18 1 0 -0.128832 2.830176 0.490626 19 1 0 1.226242 -0.381923 1.828966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354246 0.000000 3 C 2.458280 1.461128 0.000000 4 C 2.848597 2.496953 1.459415 0.000000 5 C 2.429444 2.822782 2.503397 1.458727 0.000000 6 C 1.448014 2.437284 2.862166 2.457033 1.354164 7 H 4.052091 2.705863 2.149540 3.463982 4.644787 8 H 1.090161 2.136944 3.458467 3.937786 3.391926 9 H 2.134625 1.089255 2.183234 3.470662 3.911975 10 C 3.695518 2.459865 1.371803 2.471966 3.770163 11 C 4.214590 3.760870 2.462275 1.370509 2.456610 12 H 3.432853 3.913273 3.476099 2.182165 1.090639 13 H 2.180733 3.397257 3.948842 3.456667 2.138336 14 H 4.925700 4.220589 2.780483 2.171413 3.457341 15 O 4.783116 4.138951 2.972336 2.603052 3.612924 16 O 6.000508 4.913712 3.925372 4.444987 5.693703 17 S 4.804530 3.880314 2.890359 3.232796 4.359401 18 H 4.860705 4.631904 3.451702 2.152180 2.710218 19 H 4.604070 3.444251 2.163433 2.797149 4.233170 6 7 8 9 10 6 C 0.000000 7 H 4.875186 0.000000 8 H 2.179474 4.770856 0.000000 9 H 3.437639 2.453199 2.491508 0.000000 10 C 4.228693 1.082588 4.592774 2.663920 0.000000 11 C 3.693320 3.962620 5.303409 4.633391 2.882429 12 H 2.134999 5.590342 4.304888 5.002404 4.641306 13 H 1.087669 5.935039 2.463465 4.306826 5.314623 14 H 4.615532 3.711041 6.008975 4.923630 2.682109 15 O 4.562525 3.730870 5.785021 4.784979 2.901437 16 O 6.347292 3.058584 6.850584 5.011032 2.942655 17 S 5.013789 2.811314 5.699848 4.209889 2.349462 18 H 4.052808 5.024612 5.923602 5.576259 3.949645 19 H 4.934720 1.792936 5.556121 3.700467 1.085064 11 12 13 14 15 11 C 0.000000 12 H 2.660281 0.000000 13 H 4.591011 2.495354 0.000000 14 H 1.083916 3.719252 5.570512 0.000000 15 O 2.077640 3.949146 5.467767 2.207749 0.000000 16 O 4.146838 6.298700 7.357618 3.691949 2.598259 17 S 3.102594 4.963506 5.993029 2.986293 1.453890 18 H 1.083781 2.462710 4.774878 1.811189 2.489777 19 H 2.706247 4.940116 6.016204 2.111984 2.876802 16 17 18 19 16 O 0.000000 17 S 1.427861 0.000000 18 H 4.849038 3.796254 0.000000 19 H 2.809267 2.521706 3.734295 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 -2.718905 -1.139280 -0.451293 2 6 0 -1.565994 -1.555264 0.124672 3 6 0 -0.584785 -0.606629 0.646414 4 6 0 -0.885325 0.815358 0.514046 5 6 0 -2.130128 1.197547 -0.143436 6 6 0 -3.010354 0.271982 -0.593205 7 1 0 0.889303 -2.096097 1.125027 8 1 0 -3.458139 -1.848451 -0.824201 9 1 0 -1.337733 -2.614466 0.236324 10 6 0 0.631363 -1.044868 1.105515 11 6 0 0.042973 1.765421 0.851595 12 1 0 -2.327291 2.265102 -0.248069 13 1 0 -3.947146 0.553573 -1.068759 14 1 0 0.867173 1.592281 1.533936 15 8 0 1.459394 1.186552 -0.553842 16 8 0 3.254995 -0.651271 -0.167613 17 16 0 1.984042 -0.168451 -0.603907 18 1 0 -0.066276 2.804938 0.565152 19 1 0 1.247256 -0.469516 1.788897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111525 0.6908221 0.5919334 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 337.3120225965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_ts_pm6.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) = -0.372776336837E-02 A.U. after 2 cycles NFock= 1 Conv=0.85D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.49D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.20D-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=7.18D-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 -1.08059 -1.01844 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84889 -0.77588 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61352 -0.59375 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51864 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44368 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03881 -0.01313 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16550 0.17960 0.18552 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20570 0.20985 0.21089 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259753 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795547 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069817 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221112 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 O 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 S 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 0.823318 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839419 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543384 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089312 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856674 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 O 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 S 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 0.845519 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852413 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638736 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633132 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801889 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852220 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.821429 Mulliken charges: 1 1 C -0.055146 2 C -0.259753 3 C 0.204453 4 C -0.142452 5 C -0.069817 6 C -0.221112 7 H 0.176682 8 H 0.141274 9 H 0.160581 10 C -0.543384 11 C -0.089312 12 H 0.143326 13 H 0.154481 14 H 0.147587 15 O -0.638736 16 O -0.633132 17 S 1.198111 18 H 0.147780 19 H 0.178571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086128 2 C -0.099173 3 C 0.204453 4 C -0.142452 5 C 0.073509 6 C -0.066630 10 C -0.188132 11 C 0.206055 15 O -0.638736 16 O -0.633132 17 S 1.198111 APT charges: 1 1 C 0.118436 2 C -0.407668 3 C 0.488743 4 C -0.429989 5 C 0.039113 6 C -0.438866 7 H 0.227717 8 H 0.172895 9 H 0.183922 10 C -0.885340 11 C 0.039096 12 H 0.161256 13 H 0.200990 14 H 0.129447 15 O -0.536280 16 O -0.835752 17 S 1.399701 18 H 0.185771 19 H 0.186790 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291331 2 C -0.223746 3 C 0.488743 4 C -0.429989 5 C 0.200369 6 C -0.237876 10 C -0.470833 11 C 0.354314 15 O -0.536280 16 O -0.835752 17 S 1.399701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8187 Y= 0.5582 Z= -0.3814 Tot= 2.8986 N-N= 3.373120225965D+02 E-N=-6.031409208778D+02 KE=-3.430468741472D+01 Exact polarizability: 159.937 -11.119 117.257 17.476 0.062 47.190 Approx polarizability: 127.233 -14.941 106.591 18.829 -1.832 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.1622 -1.5434 -0.8049 -0.4167 0.0704 0.4341 Low frequencies --- 1.2054 66.0972 95.9670 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2132225 37.4097795 41.2903661 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 -- -351.1622 66.0972 95.9669 Red. masses -- 7.2577 7.5131 5.8455 Frc consts -- 0.5273 0.0193 0.0317 IR Inten -- 33.3004 3.0324 0.9211 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 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 16 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 17 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 18 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 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 -- 107.7209 158.2735 218.2357 Red. masses -- 5.0012 13.1332 5.5479 Frc consts -- 0.0342 0.1938 0.1557 IR Inten -- 3.9339 6.9495 38.7414 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 0.03 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 -0.08 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 16 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 17 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 18 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 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 -- 239.2348 291.7792 303.9154 Red. masses -- 3.7024 10.5243 10.9324 Frc consts -- 0.1248 0.5279 0.5949 IR Inten -- 8.2906 42.1076 109.6053 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 -0.17 -0.11 0.08 0.44 -0.03 -0.15 -0.34 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 0.06 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 -0.14 -0.05 -0.10 0.09 0.14 0.13 -0.24 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 8 0.02 -0.06 0.03 0.00 0.31 0.11 0.01 0.23 -0.09 17 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 18 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 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 -- 348.0203 419.6278 436.5466 Red. masses -- 2.7370 2.6533 2.5808 Frc consts -- 0.1953 0.2753 0.2898 IR Inten -- 15.5366 4.4411 8.3312 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 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 15 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 16 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 18 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.16 0.11 13 14 15 A A A Frequencies -- 448.2332 489.3648 558.2078 Red. masses -- 2.8229 4.8028 6.7803 Frc consts -- 0.3342 0.6777 1.2448 IR Inten -- 7.6148 0.5066 1.3793 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 -0.08 -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 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 16 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 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 -- 707.4201 712.6419 747.4038 Red. masses -- 1.4097 1.7439 1.1260 Frc consts -- 0.4157 0.5218 0.3706 IR Inten -- 21.3882 0.6230 7.5521 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 -0.04 -0.01 0.09 -0.07 -0.01 0.17 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.14 -0.02 0.01 0.05 5 6 0.01 0.00 0.01 -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 -0.28 -0.09 0.62 8 1 -0.09 0.01 0.14 0.05 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 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.01 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7755 822.3734 855.4732 Red. masses -- 1.2857 5.2259 2.8854 Frc consts -- 0.5017 2.0823 1.2441 IR Inten -- 51.7447 5.4049 28.3910 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 0.13 -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 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.02 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.4510 897.8442 945.4748 Red. masses -- 4.4216 1.6050 1.5384 Frc consts -- 2.0796 0.7623 0.8103 IR Inten -- 83.9918 16.7980 6.3071 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 0.06 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 0.01 0.03 0.11 14 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 16 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 17 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 18 1 -0.06 0.17 0.29 0.03 0.06 0.10 0.23 0.12 0.20 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 -- 955.6263 962.5777 985.6914 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0121 1.4713 3.7733 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 0.30 0.03 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 0.27 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 16 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 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 -- 1040.5432 1057.9870 1106.3636 Red. masses -- 1.3832 1.2669 1.7930 Frc consts -- 0.8824 0.8355 1.2931 IR Inten -- 122.5630 19.8333 4.0106 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 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 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 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 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 -- 1166.9174 1178.5954 1194.4458 Red. masses -- 1.3698 11.5792 1.0587 Frc consts -- 1.0990 9.4767 0.8900 IR Inten -- 11.9567 266.6841 1.8157 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 0.02 0.05 -0.01 -0.19 0.09 0.24 0.00 -0.04 -0.01 15 8 0.00 0.01 0.00 0.11 -0.30 -0.01 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 16 0.01 -0.01 0.00 -0.29 0.24 -0.07 0.00 0.00 0.00 18 1 -0.16 -0.07 -0.08 -0.18 -0.02 0.14 0.03 0.00 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 -- 1271.4392 1301.9329 1322.5859 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0053 27.1055 23.0213 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 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 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 -- 1359.6589 1382.1800 1448.0518 Red. masses -- 1.9045 1.9543 6.5206 Frc consts -- 2.0744 2.1998 8.0558 IR Inten -- 7.2036 14.4918 16.7559 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 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 8 0.00 0.00 0.00 0.01 -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 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 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 -- 1572.8629 1651.1954 1658.8899 Red. masses -- 8.3393 9.6260 9.8550 Frc consts -- 12.1552 15.4630 15.9787 IR Inten -- 140.2657 98.2902 18.1249 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 0.18 -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 -0.04 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 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 -0.22 0.06 0.04 0.19 -0.07 0.08 0.06 -0.02 0.03 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 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 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 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 -- 1734.3064 2707.7670 2709.9413 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0377 4.7356 4.7332 IR Inten -- 48.6458 34.7685 63.6377 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 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 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 -- 2743.8975 2746.8374 2756.4944 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.6135 50.1717 71.9189 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 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 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 -- 2761.2360 2765.5676 2776.0228 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7896 IR Inten -- 225.1833 209.3184 112.0012 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 -0.19 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.69 0.19 0.02 -0.22 0.06 0.02 -0.17 0.05 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 897.366652612.454373048.89238 X 0.99981 0.00227 0.01923 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03315 0.02841 Rotational constants (GHZ): 2.01115 0.69082 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346299.1 (Joules/Mol) 82.76748 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.10 138.07 154.99 227.72 313.99 (Kelvin) 344.21 419.80 437.27 500.72 603.75 628.09 644.91 704.09 803.14 1017.82 1025.33 1075.35 1170.84 1183.21 1230.83 1285.48 1291.80 1360.33 1374.93 1384.93 1418.19 1497.11 1522.21 1591.81 1678.93 1695.73 1718.54 1829.32 1873.19 1902.90 1956.24 1988.65 2083.42 2263.00 2375.70 2386.77 2495.28 3895.87 3899.00 3947.85 3952.08 3965.98 3972.80 3979.03 3994.07 Zero-point correction= 0.131898 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095803 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 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 2.570 Vibration 5 0.646 1.813 1.974 Vibration 6 0.657 1.780 1.809 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 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 0.858838D-44 -44.066089 -101.465919 Total V=0 0.400706D+17 16.602825 38.229418 Vib (Bot) 0.104826D-57 -57.979530 -133.502800 Vib (Bot) 1 0.312190D+01 0.494419 1.138443 Vib (Bot) 2 0.214016D+01 0.330446 0.760881 Vib (Bot) 3 0.190223D+01 0.279263 0.643027 Vib (Bot) 4 0.127799D+01 0.106528 0.245291 Vib (Bot) 5 0.907045D+00 -0.042371 -0.097564 Vib (Bot) 6 0.819902D+00 -0.086238 -0.198570 Vib (Bot) 7 0.654767D+00 -0.183913 -0.423476 Vib (Bot) 8 0.624370D+00 -0.204558 -0.471012 Vib (Bot) 9 0.530820D+00 -0.275053 -0.633332 Vib (Bot) 10 0.418560D+00 -0.378242 -0.870935 Vib (Bot) 11 0.397083D+00 -0.401119 -0.923609 Vib (Bot) 12 0.383133D+00 -0.416650 -0.959373 Vib (Bot) 13 0.339007D+00 -0.469792 -1.081736 Vib (Bot) 14 0.278917D+00 -0.554525 -1.276841 Vib (V=0) 0.489085D+03 2.689385 6.192537 Vib (V=0) 1 0.366169D+01 0.563681 1.297925 Vib (V=0) 2 0.269779D+01 0.431008 0.992433 Vib (V=0) 3 0.246685D+01 0.392142 0.902940 Vib (V=0) 4 0.187232D+01 0.272380 0.627179 Vib (V=0) 5 0.153573D+01 0.186314 0.429004 Vib (V=0) 6 0.146033D+01 0.164452 0.378665 Vib (V=0) 7 0.132384D+01 0.121837 0.280540 Vib (V=0) 8 0.129990D+01 0.113909 0.262286 Vib (V=0) 9 0.122923D+01 0.089632 0.206384 Vib (V=0) 10 0.115207D+01 0.061478 0.141558 Vib (V=0) 11 0.113849D+01 0.056331 0.129707 Vib (V=0) 12 0.112991D+01 0.053045 0.122141 Vib (V=0) 13 0.110409D+01 0.043005 0.099022 Vib (V=0) 14 0.107253D+01 0.030411 0.070024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957033D+06 5.980927 13.771593 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002372 0.000000905 0.000002100 2 6 0.000002733 -0.000000102 -0.000001404 3 6 -0.000009027 0.000002920 -0.000007402 4 6 0.000003433 -0.000005439 -0.000008042 5 6 -0.000001426 -0.000000578 0.000003882 6 6 -0.000000052 -0.000001189 0.000000154 7 1 -0.000000978 -0.000000503 0.000000230 8 1 0.000000306 0.000000151 -0.000000634 9 1 0.000001501 0.000000053 -0.000002528 10 6 0.000007969 0.000003289 0.000014247 11 6 -0.000006362 0.000009166 0.000003414 12 1 0.000000427 0.000000041 -0.000000338 13 1 -0.000000109 -0.000000122 0.000000047 14 1 0.000004070 -0.000006591 -0.000013437 15 8 0.000005359 0.000001736 0.000006174 16 8 -0.000004380 -0.000000554 -0.000002344 17 16 0.000003317 -0.000008448 -0.000002337 18 1 -0.000004305 0.000003623 0.000007694 19 1 -0.000000103 0.000001642 0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014247 RMS 0.000004648 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 0.000019828 RMS 0.000005316 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 --- -0.04651 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01496 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02520 0.02690 0.02820 0.03043 0.03252 Eigenvalues --- 0.03491 0.06191 0.07602 0.07985 0.08865 Eigenvalues --- 0.09858 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11248 0.13811 0.14800 0.14982 0.16397 Eigenvalues --- 0.19363 0.22331 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27211 0.27429 0.27736 0.28039 Eigenvalues --- 0.30878 0.40262 0.41078 0.43441 0.45172 Eigenvalues --- 0.49207 0.62185 0.64065 0.67303 0.70976 Eigenvalues --- 0.92198 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.69494 0.31213 -0.28434 0.25524 -0.24052 R18 R19 A29 R7 R9 1 -0.16551 0.16023 -0.14725 0.12450 0.11179 Angle between quadratic step and forces= 66.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033914 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55915 0.00000 0.00000 0.00002 0.00002 2.55917 R2 2.73635 0.00000 0.00000 -0.00002 -0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76113 0.00000 0.00000 -0.00003 -0.00003 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75790 -0.00001 0.00000 -0.00005 -0.00005 2.75785 R7 2.59233 0.00001 0.00000 0.00007 0.00007 2.59240 R8 2.75659 0.00000 0.00000 -0.00003 -0.00003 2.75657 R9 2.58989 0.00000 0.00000 0.00004 0.00004 2.58993 R10 2.55900 0.00000 0.00000 0.00001 0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04579 0.00000 0.00000 0.00001 0.00001 2.04580 R14 2.05047 0.00000 0.00000 0.00001 0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92617 0.00001 0.00000 -0.00015 -0.00015 3.92602 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 4.17204 0.00000 0.00000 -0.00093 -0.00093 4.17111 R19 2.74745 0.00001 0.00000 0.00008 0.00008 2.74753 R20 2.69827 0.00000 0.00000 0.00001 0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 A3 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 A4 2.12250 0.00000 0.00000 -0.00002 -0.00002 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04205 0.00000 0.00000 0.00002 0.00002 2.04207 A7 2.05095 0.00000 0.00000 0.00002 0.00002 2.05097 A8 2.10301 0.00001 0.00000 0.00002 0.00002 2.10303 A9 2.12256 -0.00001 0.00000 -0.00004 -0.00004 2.12252 A10 2.06223 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11019 -0.00002 0.00000 -0.00003 -0.00003 2.11016 A12 2.10295 0.00002 0.00000 0.00004 0.00004 2.10299 A13 2.12388 0.00000 0.00000 -0.00001 -0.00001 2.12387 A14 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11724 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 0.00001 0.00001 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12641 0.00000 0.00000 -0.00003 -0.00003 2.12638 A20 2.14669 0.00000 0.00000 -0.00005 -0.00005 2.14664 A21 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 A22 2.16441 -0.00001 0.00000 -0.00003 -0.00003 2.16438 A23 1.67300 -0.00001 0.00000 0.00005 0.00005 1.67305 A24 2.13121 0.00001 0.00000 0.00001 0.00001 2.13122 A25 1.97822 0.00000 0.00000 0.00001 0.00001 1.97823 A26 1.72862 0.00001 0.00000 0.00040 0.00040 1.72903 A27 2.12819 0.00000 0.00000 0.00004 0.00004 2.12823 A28 1.87616 0.00000 0.00000 0.00008 0.00008 1.87624 A29 2.24698 0.00001 0.00000 -0.00002 -0.00002 2.24697 D1 0.02003 0.00000 0.00000 0.00009 0.00009 0.02013 D2 3.14123 0.00000 0.00000 0.00011 0.00011 3.14134 D3 -3.12238 0.00000 0.00000 0.00004 0.00004 -3.12234 D4 -0.00118 0.00000 0.00000 0.00005 0.00005 -0.00113 D5 -0.00498 0.00000 0.00000 0.00014 0.00014 -0.00484 D6 3.13471 0.00000 0.00000 0.00010 0.00010 3.13481 D7 3.13740 0.00000 0.00000 0.00019 0.00019 3.13759 D8 -0.00610 0.00000 0.00000 0.00015 0.00015 -0.00595 D9 -0.00967 0.00000 0.00000 -0.00038 -0.00038 -0.01004 D10 -3.02942 -0.00001 0.00000 -0.00041 -0.00041 -3.02983 D11 -3.13172 0.00000 0.00000 -0.00039 -0.00039 -3.13211 D12 0.13172 0.00000 0.00000 -0.00042 -0.00042 0.13130 D13 -0.01450 0.00000 0.00000 0.00043 0.00043 -0.01407 D14 -3.02276 0.00000 0.00000 0.00027 0.00027 -3.02249 D15 3.00380 0.00001 0.00000 0.00047 0.00047 3.00427 D16 -0.00447 0.00001 0.00000 0.00032 0.00032 -0.00415 D17 -0.03341 0.00000 0.00000 -0.00018 -0.00018 -0.03359 D18 -2.77232 0.00000 0.00000 0.00007 0.00007 -2.77225 D19 -3.04807 0.00000 0.00000 -0.00022 -0.00022 -3.04830 D20 0.49620 0.00000 0.00000 0.00002 0.00002 0.49622 D21 0.02975 0.00000 0.00000 -0.00022 -0.00022 0.02953 D22 -3.12302 0.00000 0.00000 -0.00020 -0.00020 -3.12322 D23 3.03859 0.00000 0.00000 -0.00007 -0.00007 3.03852 D24 -0.11418 0.00000 0.00000 -0.00005 -0.00005 -0.11423 D25 -0.39445 0.00001 0.00000 0.00017 0.00017 -0.39428 D26 1.07919 0.00000 0.00000 -0.00030 -0.00030 1.07889 D27 2.90358 0.00000 0.00000 0.00022 0.00022 2.90380 D28 2.88357 0.00001 0.00000 0.00002 0.00002 2.88359 D29 -1.92597 0.00000 0.00000 -0.00045 -0.00045 -1.92643 D30 -0.10158 0.00000 0.00000 0.00007 0.00007 -0.10151 D31 -0.02036 0.00000 0.00000 -0.00007 -0.00007 -0.02043 D32 3.12321 0.00000 0.00000 -0.00003 -0.00003 3.12319 D33 3.13289 0.00000 0.00000 -0.00009 -0.00009 3.13280 D34 -0.00672 0.00000 0.00000 -0.00005 -0.00005 -0.00677 D35 -0.98875 0.00001 0.00000 0.00029 0.00029 -0.98845 D36 3.13243 0.00001 0.00000 0.00017 0.00017 3.13261 D37 -1.82008 0.00000 0.00000 -0.00034 -0.00034 -1.82042 D38 -1.33167 0.00000 0.00000 -0.00018 -0.00018 -1.33185 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001204 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-1.794948D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -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) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2077 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5301 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6456 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6105 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.001 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.511 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4934 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6136 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1573 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.905 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4902 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6894 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9983 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9388 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.878 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8345 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9965 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6106 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0113 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8556 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1091 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3435 -DE/DX = 0.0 ! ! A26 A(15,11,18) 99.0429 -DE/DX = 0.0 ! ! A27 A(11,15,17) 121.9362 -DE/DX = 0.0 ! ! A28 A(14,15,17) 107.496 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.7427 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1478 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9792 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.899 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0676 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2853 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6056 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7597 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3493 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.554 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5728 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4343 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.547 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8307 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1916 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.105 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.256 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.914 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8422 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6417 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4301 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.7046 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9358 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0985 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5419 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.6003 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8328 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3628 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2166 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3502 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8203 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1665 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.947 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.5014 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3851 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -56.6509 -DE/DX = 0.0 ! ! D36 D(18,11,15,17) 179.4751 -DE/DX = 0.0 ! ! D37 D(11,15,17,16) -104.2828 -DE/DX = 0.0 ! ! D38 D(14,15,17,16) -76.2992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RPM6|ZDO|C8H8O2S1|SL8514|21-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||e x3 DA ts pm6||0,1|C,-2.6960124599,-1.1904276828,-0.4425313836|C,-1.543 8723446,-1.5679405061,0.1608245046|C,-0.587124043,-0.5864199744,0.6669 311565|C,-0.9112733531,0.8252672351,0.488159051|C,-2.153552123,1.16490 42046,-0.1968774134|C,-3.0107494138,0.210425037,-0.6304021159|H,0.9067 118991,-2.0337582774,1.2093204378|H,-3.4171952645,-1.9237797017,-0.803 8361708|H,-1.2982060321,-2.6190021991,0.307093462|C,0.6302475487,-0.98 84777172,1.1549873653|C,-0.0049092386,1.8017844576,0.809427561|H,-2.36 83755781,2.2250924115,-0.3359679285|H,-3.9457993922,0.4605672273,-1.12 65220191|H,0.8127822898,1.6640923054,1.5074923032|O,1.4409046703,1.207 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(ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 18:09:17 2017.