Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5100. 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 12-Jun-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\A Exercise 3\exo_ts_pm6_2.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.98787 -0.15501 -0.61692 O 3.25469 -0.64799 -0.18318 O 1.44691 1.19551 -0.50916 C -2.74793 -1.09285 -0.46923 C -1.6062 -1.54837 0.10103 C -0.60187 -0.63391 0.63764 C -0.86473 0.79344 0.5264 C -2.09407 1.22065 -0.12568 C -3.00082 0.32619 -0.58972 H -3.50497 -1.7769 -0.85292 H -1.40643 -2.61466 0.19656 H -2.26213 2.29445 -0.21522 H -3.92903 0.64165 -1.0602 C 0.0984 1.71437 0.8737 C 0.60191 -1.11119 1.0933 H 0.88833 1.51539 1.59001 H 0.01352 2.76083 0.60178 H 1.23405 -0.56488 1.78275 H 0.83977 -2.16579 1.08211 Add virtual bond connecting atoms C14 and O3 Dist= 3.78D+00. The following ModRedundant input section has been read: B 3 14 B GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4269 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4588 calculate D2E/DX2 analytically ! ! R3 R(3,14) 2.0 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.3551 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.4464 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.0901 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4604 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.089 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4556 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3728 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4557 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.3771 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3556 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0874 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0847 calculate D2E/DX2 analytically ! ! R17 R(14,17) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0832 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.8008 calculate D2E/DX2 analytically ! ! A2 A(1,3,14) 122.7703 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 120.8078 calculate D2E/DX2 analytically ! ! A4 A(5,4,10) 121.4882 calculate D2E/DX2 analytically ! ! A5 A(9,4,10) 117.704 calculate D2E/DX2 analytically ! ! A6 A(4,5,6) 121.5713 calculate D2E/DX2 analytically ! ! A7 A(4,5,11) 121.3729 calculate D2E/DX2 analytically ! ! A8 A(6,5,11) 117.0454 calculate D2E/DX2 analytically ! ! A9 A(5,6,7) 117.4991 calculate D2E/DX2 analytically ! ! A10 A(5,6,15) 120.4839 calculate D2E/DX2 analytically ! ! A11 A(7,6,15) 121.6444 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 118.3281 calculate D2E/DX2 analytically ! ! A13 A(6,7,14) 120.677 calculate D2E/DX2 analytically ! ! A14 A(8,7,14) 120.4883 calculate D2E/DX2 analytically ! ! A15 A(7,8,9) 121.641 calculate D2E/DX2 analytically ! ! A16 A(7,8,12) 117.1224 calculate D2E/DX2 analytically ! ! A17 A(9,8,12) 121.2325 calculate D2E/DX2 analytically ! ! A18 A(4,9,8) 120.1244 calculate D2E/DX2 analytically ! ! A19 A(4,9,13) 118.0276 calculate D2E/DX2 analytically ! ! A20 A(8,9,13) 121.8479 calculate D2E/DX2 analytically ! ! A21 A(3,14,7) 97.1057 calculate D2E/DX2 analytically ! ! A22 A(3,14,16) 85.296 calculate D2E/DX2 analytically ! ! A23 A(3,14,17) 97.4542 calculate D2E/DX2 analytically ! ! A24 A(7,14,16) 123.5854 calculate D2E/DX2 analytically ! ! A25 A(7,14,17) 121.8236 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 113.5501 calculate D2E/DX2 analytically ! ! A27 A(6,15,18) 123.2057 calculate D2E/DX2 analytically ! ! A28 A(6,15,19) 121.9126 calculate D2E/DX2 analytically ! ! A29 A(18,15,19) 111.7247 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) -102.2378 calculate D2E/DX2 analytically ! ! D2 D(1,3,14,7) -57.7419 calculate D2E/DX2 analytically ! ! D3 D(1,3,14,16) 65.5626 calculate D2E/DX2 analytically ! ! D4 D(1,3,14,17) 178.7383 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) 1.2009 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,11) 179.9941 calculate D2E/DX2 analytically ! ! D7 D(10,4,5,6) -178.8662 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,11) -0.073 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,8) -0.2446 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,13) 179.6465 calculate D2E/DX2 analytically ! ! D11 D(10,4,9,8) 179.82 calculate D2E/DX2 analytically ! ! D12 D(10,4,9,13) -0.2889 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) -0.5976 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,15) -173.7043 calculate D2E/DX2 analytically ! ! D15 D(11,5,6,7) -179.4407 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,15) 7.4525 calculate D2E/DX2 analytically ! ! D17 D(5,6,7,8) -0.8871 calculate D2E/DX2 analytically ! ! D18 D(5,6,7,14) -172.7632 calculate D2E/DX2 analytically ! ! D19 D(15,6,7,8) 172.1346 calculate D2E/DX2 analytically ! ! D20 D(15,6,7,14) 0.2585 calculate D2E/DX2 analytically ! ! D21 D(5,6,15,18) -158.9971 calculate D2E/DX2 analytically ! ! D22 D(5,6,15,19) -0.7551 calculate D2E/DX2 analytically ! ! D23 D(7,6,15,18) 28.1867 calculate D2E/DX2 analytically ! ! D24 D(7,6,15,19) -173.5713 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,9) 1.8561 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,12) -178.8657 calculate D2E/DX2 analytically ! ! D27 D(14,7,8,9) 173.7481 calculate D2E/DX2 analytically ! ! D28 D(14,7,8,12) -6.9737 calculate D2E/DX2 analytically ! ! D29 D(6,7,14,3) 63.0779 calculate D2E/DX2 analytically ! ! D30 D(6,7,14,16) -25.9809 calculate D2E/DX2 analytically ! ! D31 D(6,7,14,17) 166.4473 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,3) -108.6224 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,16) 162.3188 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,17) -5.253 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) -1.3087 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,13) 178.8046 calculate D2E/DX2 analytically ! ! D37 D(12,8,9,4) 179.4427 calculate D2E/DX2 analytically ! ! D38 D(12,8,9,13) -0.4441 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 16 0 1.987870 -0.155010 -0.616920 2 8 0 3.254690 -0.647990 -0.183180 3 8 0 1.446910 1.195510 -0.509160 4 6 0 -2.747930 -1.092850 -0.469230 5 6 0 -1.606200 -1.548370 0.101030 6 6 0 -0.601870 -0.633910 0.637640 7 6 0 -0.864730 0.793440 0.526400 8 6 0 -2.094070 1.220650 -0.125680 9 6 0 -3.000820 0.326190 -0.589720 10 1 0 -3.504970 -1.776900 -0.852920 11 1 0 -1.406430 -2.614660 0.196560 12 1 0 -2.262130 2.294450 -0.215220 13 1 0 -3.929030 0.641650 -1.060200 14 6 0 0.098400 1.714370 0.873700 15 6 0 0.601910 -1.111190 1.093300 16 1 0 0.888330 1.515390 1.590010 17 1 0 0.013520 2.760830 0.601780 18 1 0 1.234050 -0.564880 1.782750 19 1 0 0.839770 -2.165790 1.082110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426882 0.000000 3 O 1.458819 2.602465 0.000000 4 C 4.830027 6.025875 4.778584 0.000000 5 C 3.921000 4.951738 4.150023 1.355080 0.000000 6 C 2.917194 3.942968 2.976479 2.457918 1.460434 7 C 3.216219 4.421634 2.564707 2.845314 2.492948 8 C 4.335434 5.666071 3.561773 2.428547 2.820795 9 C 5.011918 6.343950 4.532605 1.446425 2.436406 10 H 5.732147 6.885927 5.785716 1.090070 2.137188 11 H 4.270000 5.073267 4.812171 2.135136 1.089040 12 H 4.921760 6.252542 3.879568 3.431373 3.911205 13 H 5.986724 7.351066 5.432415 2.180076 3.397084 14 C 3.047397 4.081655 1.999999 4.217291 3.761403 15 C 2.400004 2.980134 2.933048 3.696385 2.459975 16 H 2.978215 3.663888 2.195643 4.926030 4.222128 17 H 3.726313 4.768794 2.395625 4.860403 4.630707 18 H 2.548461 2.820421 2.897781 4.605033 3.444191 19 H 2.871946 3.120339 3.768169 4.053325 2.706750 6 7 8 9 10 6 C 0.000000 7 C 1.455609 0.000000 8 C 2.499742 1.455676 0.000000 9 C 2.860623 2.454980 1.355576 0.000000 10 H 3.457772 3.934468 3.391876 2.178630 0.000000 11 H 2.182943 3.466609 3.909769 3.436410 2.491409 12 H 3.472625 2.180770 1.090554 2.135406 4.304324 13 H 3.947114 3.454023 2.139076 1.087401 2.464179 14 C 2.461813 1.377080 2.459562 3.697811 5.306077 15 C 1.372774 2.469823 3.767187 4.228272 4.593191 16 H 2.783378 2.173867 3.453284 4.614207 6.009007 17 H 3.450254 2.155836 2.709850 4.053812 5.923421 18 H 2.164866 2.797915 4.231620 4.935255 5.556443 19 H 2.150008 3.459939 4.640490 4.873922 4.772038 11 12 13 14 15 11 H 0.000000 12 H 5.000115 0.000000 13 H 4.306566 2.494854 0.000000 14 C 4.632875 2.663520 4.594659 0.000000 15 C 2.664206 4.638247 5.314078 2.878461 0.000000 16 H 4.925946 3.713649 5.567225 1.084750 2.688434 17 H 5.574617 2.462434 4.774600 1.084538 3.947193 18 H 3.699964 4.938717 6.016267 2.703896 1.083234 19 H 2.455829 5.585570 5.934026 3.955845 1.081149 16 17 18 19 16 H 0.000000 17 H 1.814666 0.000000 18 H 2.117592 3.734264 0.000000 19 H 3.716370 5.018465 1.791442 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 16 0 1.987870 -0.155010 -0.616921 2 8 0 3.254691 -0.647990 -0.183181 3 8 0 1.446910 1.195510 -0.509161 4 6 0 -2.747929 -1.092852 -0.469231 5 6 0 -1.606199 -1.548371 0.101029 6 6 0 -0.601869 -0.633911 0.637639 7 6 0 -0.864730 0.793439 0.526399 8 6 0 -2.094070 1.220648 -0.125681 9 6 0 -3.000820 0.326188 -0.589721 10 1 0 -3.504969 -1.776902 -0.852921 11 1 0 -1.406429 -2.614661 0.196559 12 1 0 -2.262131 2.294448 -0.215221 13 1 0 -3.929030 0.641648 -1.060201 14 6 0 0.098400 1.714369 0.873699 15 6 0 0.601911 -1.111191 1.093299 16 1 0 0.888330 1.515390 1.590009 17 1 0 0.013519 2.760829 0.601779 18 1 0 1.234051 -0.564880 1.782749 19 1 0 0.839771 -2.165790 1.082109 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0170374 0.6904766 0.5923478 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 337.4686625504 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) = -0.356309461614E-02 A.U. after 22 cycles NFock= 21 Conv=0.70D-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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.05D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.76D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.13D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.66D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.48D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.19D-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 -- -1.17033 -1.10102 -1.08254 -1.01649 -0.99011 Alpha occ. eigenvalues -- -0.90384 -0.84757 -0.77478 -0.75077 -0.71702 Alpha occ. eigenvalues -- -0.63538 -0.61214 -0.59171 -0.56592 -0.54706 Alpha occ. eigenvalues -- -0.54127 -0.52932 -0.51816 -0.51249 -0.49644 Alpha occ. eigenvalues -- -0.48080 -0.45684 -0.44771 -0.43499 -0.42976 Alpha occ. eigenvalues -- -0.39916 -0.37749 -0.34516 -0.31020 Alpha virt. eigenvalues -- -0.03512 -0.01763 0.02043 0.03125 0.04161 Alpha virt. eigenvalues -- 0.08915 0.09991 0.14111 0.14242 0.15936 Alpha virt. eigenvalues -- 0.16802 0.18096 0.18655 0.19130 0.20448 Alpha virt. eigenvalues -- 0.20628 0.20947 0.21163 0.21441 0.22160 Alpha virt. eigenvalues -- 0.22343 0.22484 0.23729 0.27426 0.28387 Alpha virt. eigenvalues -- 0.28942 0.29539 0.32618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.808796 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.624865 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.628066 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.054973 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.260882 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.792606 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.163086 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.063943 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.226289 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859628 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840024 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858425 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.846023 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.066192 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.548377 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855717 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853306 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823955 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.824847 Mulliken charges: 1 1 S 1.191204 2 O -0.624865 3 O -0.628066 4 C -0.054973 5 C -0.260882 6 C 0.207394 7 C -0.163086 8 C -0.063943 9 C -0.226289 10 H 0.140372 11 H 0.159976 12 H 0.141575 13 H 0.153977 14 C -0.066192 15 C -0.548377 16 H 0.144283 17 H 0.146694 18 H 0.176045 19 H 0.175153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.191204 2 O -0.624865 3 O -0.628066 4 C 0.085399 5 C -0.100907 6 C 0.207394 7 C -0.163086 8 C 0.077632 9 C -0.072312 14 C 0.224785 15 C -0.197179 APT charges: 1 1 S 1.191204 2 O -0.624865 3 O -0.628066 4 C -0.054973 5 C -0.260882 6 C 0.207394 7 C -0.163086 8 C -0.063943 9 C -0.226289 10 H 0.140372 11 H 0.159976 12 H 0.141575 13 H 0.153977 14 C -0.066192 15 C -0.548377 16 H 0.144283 17 H 0.146694 18 H 0.176045 19 H 0.175153 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.191204 2 O -0.624865 3 O -0.628066 4 C 0.085399 5 C -0.100907 6 C 0.207394 7 C -0.163086 8 C 0.077632 9 C -0.072312 14 C 0.224785 15 C -0.197179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4809 Y= 0.7217 Z= -0.5288 Tot= 2.6373 N-N= 3.374686625504D+02 E-N=-6.034589293048D+02 KE=-3.431259968867D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.185 -15.570 106.971 17.164 -1.728 38.808 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 16 -0.002746539 -0.001831812 0.003357060 2 8 0.000005375 0.000001680 0.000003051 3 8 -0.000674068 0.000202584 0.000706688 4 6 0.000006048 -0.000004386 -0.000001259 5 6 -0.000021085 -0.000013937 -0.000013565 6 6 0.000019842 0.000027568 0.000003287 7 6 0.000014915 -0.000026515 -0.000000817 8 6 -0.000029075 -0.000005903 -0.000019253 9 6 0.000013536 0.000018277 0.000009297 10 1 -0.000002756 -0.000000090 0.000002132 11 1 0.000002959 -0.000000800 0.000002163 12 1 0.000004392 0.000000424 0.000000365 13 1 -0.000001161 -0.000000277 0.000000729 14 6 0.000676478 -0.000239677 -0.000690074 15 6 0.002726363 0.001925760 -0.003335324 16 1 0.000001346 -0.000002277 -0.000007699 17 1 0.000001723 -0.000007097 0.000001192 18 1 -0.000003289 -0.000022198 -0.000012964 19 1 0.000004998 -0.000021325 -0.000005011 ------------------------------------------------------------------- Cartesian Forces: Max 0.003357060 RMS 0.000902503 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 0.012880475 RMS 0.002584551 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08594 0.00709 0.00851 0.00910 0.01120 Eigenvalues --- 0.01638 0.01983 0.02269 0.02292 0.02450 Eigenvalues --- 0.02544 0.02797 0.03045 0.03271 0.04343 Eigenvalues --- 0.04959 0.06423 0.07047 0.07881 0.08456 Eigenvalues --- 0.10268 0.10711 0.10933 0.10965 0.11182 Eigenvalues --- 0.11215 0.14195 0.14848 0.15034 0.16483 Eigenvalues --- 0.19995 0.23617 0.25801 0.26252 0.26372 Eigenvalues --- 0.26653 0.27392 0.27501 0.27959 0.28061 Eigenvalues --- 0.29283 0.40562 0.41589 0.42430 0.45498 Eigenvalues --- 0.49586 0.61740 0.63724 0.66888 0.70732 Eigenvalues --- 0.85476 Eigenvectors required to have negative eigenvalues: R3 D23 D21 R2 D30 1 0.71059 -0.30478 -0.25660 -0.21683 0.18406 A1 R10 R12 D33 D29 1 0.16322 -0.15905 -0.14214 0.13894 0.13780 RFO step: Lambda0=1.076868178D-03 Lambda=-1.44494892D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02802976 RMS(Int)= 0.00040139 Iteration 2 RMS(Cart)= 0.00056922 RMS(Int)= 0.00017883 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69642 0.00001 0.00000 0.00221 0.00221 2.69862 R2 2.75677 0.00043 0.00000 -0.00976 -0.00976 2.74701 R3 3.77945 -0.00469 0.00000 0.14424 0.14424 3.92369 R4 2.56073 0.00034 0.00000 -0.00159 -0.00160 2.55913 R5 2.73335 0.00059 0.00000 0.00302 0.00302 2.73637 R6 2.05993 0.00000 0.00000 0.00018 0.00018 2.06011 R7 2.75982 -0.00019 0.00000 0.00129 0.00129 2.76111 R8 2.05799 0.00000 0.00000 0.00043 0.00043 2.05842 R9 2.75070 -0.00220 0.00000 0.00707 0.00707 2.75777 R10 2.59417 0.00062 0.00000 -0.00139 -0.00139 2.59277 R11 2.75083 -0.00032 0.00000 0.00610 0.00610 2.75693 R12 2.60230 -0.00232 0.00000 -0.01293 -0.01293 2.58937 R13 2.56167 0.00022 0.00000 -0.00278 -0.00278 2.55889 R14 2.06085 0.00000 0.00000 0.00017 0.00017 2.06102 R15 2.05489 0.00000 0.00000 0.00054 0.00054 2.05543 R16 2.04988 0.00000 0.00000 -0.00196 -0.00196 2.04792 R17 2.04948 -0.00001 0.00000 -0.00180 -0.00180 2.04768 R18 2.04702 -0.00002 0.00000 0.00363 0.00363 2.05065 R19 2.04308 0.00002 0.00000 0.00269 0.00269 2.04577 A1 2.24800 -0.00001 0.00000 -0.00148 -0.00148 2.24652 A2 2.14275 -0.01288 0.00000 -0.01386 -0.01386 2.12889 A3 2.10849 0.00010 0.00000 0.00023 0.00023 2.10873 A4 2.12037 -0.00005 0.00000 0.00078 0.00078 2.12115 A5 2.05432 -0.00005 0.00000 -0.00101 -0.00101 2.05331 A6 2.12182 -0.00066 0.00000 0.00077 0.00077 2.12259 A7 2.11836 0.00035 0.00000 0.00008 0.00008 2.11843 A8 2.04283 0.00031 0.00000 -0.00084 -0.00084 2.04199 A9 2.05075 0.00034 0.00000 0.00025 0.00025 2.05100 A10 2.10284 0.00238 0.00000 -0.00015 -0.00015 2.10269 A11 2.12310 -0.00288 0.00000 -0.00041 -0.00041 2.12268 A12 2.06522 0.00111 0.00000 -0.00313 -0.00313 2.06208 A13 2.10621 -0.00622 0.00000 0.00426 0.00426 2.11047 A14 2.10292 0.00495 0.00000 -0.00041 -0.00042 2.10250 A15 2.12304 -0.00093 0.00000 0.00092 0.00092 2.12395 A16 2.04417 0.00046 0.00000 -0.00229 -0.00229 2.04188 A17 2.11591 0.00047 0.00000 0.00138 0.00138 2.11729 A18 2.09657 0.00000 0.00000 0.00101 0.00100 2.09757 A19 2.05997 0.00000 0.00000 -0.00157 -0.00157 2.05840 A20 2.12665 0.00000 0.00000 0.00057 0.00057 2.12721 A21 1.69481 -0.01004 0.00000 -0.02459 -0.02440 1.67042 A22 1.48870 0.00019 0.00000 -0.05245 -0.05229 1.43640 A23 1.70090 0.00780 0.00000 0.02368 0.02373 1.72463 A24 2.15697 -0.00055 0.00000 0.00829 0.00719 2.16416 A25 2.12622 0.00137 0.00000 0.00534 0.00498 2.13120 A26 1.98182 -0.00025 0.00000 -0.00257 -0.00283 1.97899 A27 2.15034 0.00002 0.00000 -0.00384 -0.00392 2.14643 A28 2.12778 -0.00001 0.00000 -0.00138 -0.00145 2.12632 A29 1.94996 -0.00001 0.00000 -0.00194 -0.00202 1.94794 D1 -1.78439 0.00000 0.00000 -0.02899 -0.02899 -1.81338 D2 -1.00779 0.00069 0.00000 0.01308 0.01235 -0.99544 D3 1.14428 0.00032 0.00000 0.01685 0.01769 1.16197 D4 3.11957 -0.00017 0.00000 0.00785 0.00774 3.12731 D5 0.02096 0.00051 0.00000 -0.00064 -0.00064 0.02032 D6 3.14149 0.00097 0.00000 -0.00001 -0.00001 3.14148 D7 -3.12180 -0.00009 0.00000 -0.00047 -0.00047 -3.12227 D8 -0.00127 0.00037 0.00000 0.00016 0.00016 -0.00111 D9 -0.00427 -0.00039 0.00000 -0.00078 -0.00078 -0.00505 D10 3.13542 -0.00049 0.00000 -0.00084 -0.00084 3.13459 D11 3.13845 0.00019 0.00000 -0.00095 -0.00095 3.13750 D12 -0.00504 0.00009 0.00000 -0.00100 -0.00100 -0.00605 D13 -0.01043 0.00028 0.00000 0.00090 0.00090 -0.00953 D14 -3.03171 0.00200 0.00000 0.00375 0.00375 -3.02797 D15 -3.13183 -0.00016 0.00000 0.00029 0.00029 -3.13154 D16 0.13007 0.00156 0.00000 0.00313 0.00313 0.13320 D17 -0.01548 -0.00118 0.00000 0.00024 0.00024 -0.01525 D18 -3.01529 -0.00032 0.00000 -0.00549 -0.00549 -3.02078 D19 3.00432 -0.00253 0.00000 -0.00262 -0.00262 3.00169 D20 0.00451 -0.00167 0.00000 -0.00835 -0.00835 -0.00384 D21 -2.77502 -0.00077 0.00000 0.00456 0.00454 -2.77048 D22 -0.01318 -0.00077 0.00000 -0.01960 -0.01959 -0.03277 D23 0.49195 0.00077 0.00000 0.00747 0.00746 0.49941 D24 -3.02939 0.00078 0.00000 -0.01669 -0.01668 -3.04607 D25 0.03240 0.00133 0.00000 -0.00166 -0.00165 0.03074 D26 -3.12180 0.00088 0.00000 -0.00066 -0.00065 -3.12245 D27 3.03248 -0.00046 0.00000 0.00445 0.00444 3.03692 D28 -0.12171 -0.00091 0.00000 0.00545 0.00544 -0.11627 D29 1.10092 -0.00697 0.00000 -0.02383 -0.02388 1.07704 D30 -0.45345 -0.00049 0.00000 0.05475 0.05485 -0.39861 D31 2.90505 -0.00387 0.00000 -0.01015 -0.01019 2.89486 D32 -1.89582 -0.00576 0.00000 -0.02948 -0.02953 -1.92535 D33 2.83300 0.00072 0.00000 0.04911 0.04919 2.88219 D34 -0.09168 -0.00266 0.00000 -0.01579 -0.01584 -0.10752 D35 -0.02284 -0.00054 0.00000 0.00190 0.00190 -0.02094 D36 3.12073 -0.00043 0.00000 0.00196 0.00196 3.12269 D37 3.13187 -0.00007 0.00000 0.00089 0.00088 3.13275 D38 -0.00775 0.00004 0.00000 0.00094 0.00094 -0.00681 Item Value Threshold Converged? Maximum Force 0.012880 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.124456 0.001800 NO RMS Displacement 0.028286 0.001200 NO Predicted change in Energy=-1.937018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.979640 -0.205013 -0.601688 2 8 0 3.242710 -0.713849 -0.171494 3 8 0 1.474859 1.156175 -0.527743 4 6 0 -2.738074 -1.092502 -0.475749 5 6 0 -1.592703 -1.541293 0.090525 6 6 0 -0.595490 -0.621941 0.633869 7 6 0 -0.871433 0.807623 0.534354 8 6 0 -2.109021 1.226130 -0.114973 9 6 0 -3.004972 0.326467 -0.585588 10 1 0 -3.489306 -1.780117 -0.864718 11 1 0 -1.382735 -2.606556 0.177913 12 1 0 -2.287492 2.299060 -0.195431 13 1 0 -3.936568 0.634956 -1.054653 14 6 0 0.073393 1.733619 0.891269 15 6 0 0.613496 -1.091773 1.081187 16 1 0 0.893272 1.531886 1.570636 17 1 0 -0.014529 2.779472 0.621788 18 1 0 1.238569 -0.544064 1.778942 19 1 0 0.853654 -2.147350 1.074603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.428050 0.000000 3 O 1.453653 2.597922 0.000000 4 C 4.802117 6.000477 4.775778 0.000000 5 C 3.876395 4.912691 4.131407 1.354236 0.000000 6 C 2.886473 3.922861 2.966038 2.458322 1.461118 7 C 3.231817 4.442890 2.598966 2.848707 2.496923 8 C 4.359154 5.692780 3.608250 2.429387 2.822667 9 C 5.012892 6.347225 4.556385 1.448024 2.437245 10 H 5.697325 6.851096 5.777395 1.090165 2.136967 11 H 4.204849 5.009907 4.777231 2.134614 1.089269 12 H 4.964257 6.297724 3.946125 3.432826 3.913159 13 H 5.992683 7.358075 5.461945 2.180741 3.397234 14 C 3.101773 4.142962 2.076329 4.214266 3.760600 15 C 2.341957 2.936801 2.895492 3.695547 2.459836 16 H 2.985969 3.687574 2.209660 4.925625 4.220810 17 H 3.792197 4.841714 2.484912 4.859472 4.630539 18 H 2.516256 2.801715 2.875316 4.604139 3.444026 19 H 2.801869 3.052093 3.723800 4.051766 2.705620 6 7 8 9 10 6 C 0.000000 7 C 1.459350 0.000000 8 C 2.503380 1.458903 0.000000 9 C 2.862194 2.457187 1.354104 0.000000 10 H 3.458512 3.937900 3.391876 2.179493 0.000000 11 H 2.183197 3.470605 3.911874 3.437617 2.491530 12 H 3.476040 2.182245 1.090643 2.134975 4.304879 13 H 3.948885 3.456849 2.138319 1.087685 2.463472 14 C 2.462178 1.370238 2.456217 3.692900 5.303079 15 C 1.372036 2.472195 3.770355 4.228812 4.592749 16 H 2.780812 2.170858 3.456665 4.615045 6.008935 17 H 3.450691 2.151771 2.709721 4.051881 5.922299 18 H 2.163568 2.797886 4.234013 4.935227 5.556038 19 H 2.149684 3.464053 4.644665 4.874936 4.770443 11 12 13 14 15 11 H 0.000000 12 H 5.002303 0.000000 13 H 4.306818 2.495386 0.000000 14 C 4.633174 2.659778 4.590583 0.000000 15 C 2.663721 4.641469 5.314742 2.882814 0.000000 16 H 4.924083 3.718173 5.569917 1.083715 2.683547 17 H 5.574792 2.462723 4.774075 1.083587 3.948671 18 H 3.699783 4.941114 6.016759 2.708032 1.085155 19 H 2.452827 5.590201 5.934744 3.962870 1.082572 16 17 18 19 16 H 0.000000 17 H 1.811322 0.000000 18 H 2.114756 3.735660 0.000000 19 H 3.712735 5.023183 1.792980 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 16 0 1.982746 -0.169666 -0.603039 2 8 0 3.255483 -0.645569 -0.163741 3 8 0 1.453167 1.183358 -0.558563 4 6 0 -2.717726 -1.140390 -0.449481 5 6 0 -1.563597 -1.555397 0.124723 6 6 0 -0.582735 -0.606053 0.645801 7 6 0 -0.884988 0.815644 0.514954 8 6 0 -2.130868 1.196839 -0.141454 9 6 0 -3.010755 0.270653 -0.590428 10 1 0 -3.456706 -1.850146 -0.821791 11 1 0 -1.334008 -2.614422 0.235449 12 1 0 -2.329098 2.264260 -0.245474 13 1 0 -3.948447 0.551497 -1.064683 14 6 0 0.043139 1.766513 0.849589 15 6 0 0.635234 -1.043578 1.101441 16 1 0 0.867441 1.595021 1.531904 17 1 0 -0.064299 2.804316 0.557044 18 1 0 1.251034 -0.469100 1.785785 19 1 0 0.894712 -2.094464 1.117951 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147560 0.6914843 0.5924001 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 337.4074889034 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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\A Exercise 3\exo_ts_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.013692 -0.000002 -0.005627 Ang= 1.70 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) = -0.372352252509E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-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 16 0.000159292 -0.000554644 -0.000241785 2 8 0.000098071 -0.000012607 0.000026475 3 8 -0.000250579 0.000770171 0.000241534 4 6 -0.000103119 0.000148775 -0.000052255 5 6 0.000158697 0.000041352 0.000123175 6 6 -0.000533867 0.000196247 -0.000048800 7 6 -0.000659783 -0.000633300 -0.000332930 8 6 0.000188068 0.000020098 0.000171583 9 6 -0.000070919 -0.000193813 -0.000035364 10 1 0.000002329 -0.000001138 -0.000000430 11 1 -0.000003846 0.000002024 -0.000000693 12 1 -0.000000549 -0.000002483 -0.000003628 13 1 0.000007130 0.000000541 -0.000004304 14 6 0.000813229 0.000129922 -0.000379499 15 6 0.000420129 0.000002564 -0.000097701 16 1 0.000074285 0.000019106 0.000100773 17 1 -0.000128755 0.000187854 0.000194780 18 1 -0.000091054 -0.000022870 0.000208968 19 1 -0.000078760 -0.000097798 0.000130101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813229 RMS 0.000257363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000877627 RMS 0.000186677 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.08603 0.00707 0.00846 0.00909 0.01120 Eigenvalues --- 0.01651 0.01951 0.02275 0.02288 0.02472 Eigenvalues --- 0.02599 0.02784 0.03047 0.03260 0.04343 Eigenvalues --- 0.04958 0.06422 0.07049 0.07879 0.08460 Eigenvalues --- 0.10270 0.10715 0.10942 0.11009 0.11191 Eigenvalues --- 0.11217 0.14193 0.14848 0.15033 0.16483 Eigenvalues --- 0.20007 0.23622 0.25800 0.26252 0.26371 Eigenvalues --- 0.26651 0.27393 0.27501 0.27960 0.28061 Eigenvalues --- 0.29266 0.40561 0.41594 0.42431 0.45497 Eigenvalues --- 0.49618 0.61779 0.63724 0.66906 0.70737 Eigenvalues --- 0.85798 Eigenvectors required to have negative eigenvalues: R3 D23 D21 R2 D30 1 -0.70936 0.30523 0.25541 0.21408 -0.18631 A1 R10 D29 R12 D33 1 -0.16279 0.15837 -0.14186 0.13916 -0.13883 RFO step: Lambda0=7.453074317D-07 Lambda=-1.11538028D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00331802 RMS(Int)= 0.00000710 Iteration 2 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69862 0.00010 0.00000 -0.00031 -0.00031 2.69832 R2 2.74701 0.00063 0.00000 0.00082 0.00082 2.74782 R3 3.92369 -0.00007 0.00000 -0.00088 -0.00088 3.92281 R4 2.55913 0.00008 0.00000 0.00009 0.00009 2.55922 R5 2.73637 -0.00015 0.00000 -0.00010 -0.00010 2.73627 R6 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R7 2.76111 -0.00011 0.00000 -0.00009 -0.00009 2.76102 R8 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R9 2.75777 -0.00014 0.00000 -0.00011 -0.00011 2.75766 R10 2.59277 0.00034 0.00000 -0.00024 -0.00024 2.59254 R11 2.75693 -0.00014 0.00000 -0.00049 -0.00049 2.75644 R12 2.58937 0.00088 0.00000 0.00080 0.00080 2.59017 R13 2.55889 0.00011 0.00000 0.00019 0.00019 2.55908 R14 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R15 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R16 2.04792 0.00012 0.00000 0.00046 0.00046 2.04839 R17 2.04768 0.00014 0.00000 0.00036 0.00036 2.04804 R18 2.05065 0.00007 0.00000 -0.00015 -0.00015 2.05050 R19 2.04577 0.00008 0.00000 0.00005 0.00005 2.04581 A1 2.24652 -0.00006 0.00000 0.00015 0.00015 2.24667 A2 2.12889 0.00050 0.00000 -0.00092 -0.00092 2.12797 A3 2.10873 -0.00003 0.00000 0.00007 0.00007 2.10880 A4 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A5 2.05331 0.00002 0.00000 0.00001 0.00001 2.05332 A6 2.12259 0.00001 0.00000 -0.00014 -0.00014 2.12245 A7 2.11843 -0.00001 0.00000 0.00002 0.00002 2.11845 A8 2.04199 0.00000 0.00000 0.00012 0.00012 2.04211 A9 2.05100 0.00002 0.00000 -0.00004 -0.00004 2.05097 A10 2.10269 -0.00004 0.00000 0.00045 0.00045 2.10314 A11 2.12268 0.00003 0.00000 -0.00027 -0.00027 2.12241 A12 2.06208 0.00000 0.00000 0.00028 0.00028 2.06236 A13 2.11047 0.00015 0.00000 -0.00046 -0.00046 2.11001 A14 2.10250 -0.00014 0.00000 0.00052 0.00052 2.10302 A15 2.12395 0.00003 0.00000 -0.00016 -0.00016 2.12380 A16 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04208 A17 2.11729 -0.00002 0.00000 -0.00003 -0.00003 2.11726 A18 2.09757 -0.00003 0.00000 0.00000 0.00000 2.09757 A19 2.05840 0.00002 0.00000 0.00006 0.00006 2.05846 A20 2.12721 0.00001 0.00000 -0.00006 -0.00006 2.12716 A21 1.67042 0.00061 0.00000 0.00280 0.00280 1.67322 A22 1.43640 -0.00002 0.00000 -0.00201 -0.00201 1.43439 A23 1.72463 -0.00032 0.00000 0.00333 0.00333 1.72796 A24 2.16416 0.00001 0.00000 0.00004 0.00004 2.16420 A25 2.13120 -0.00003 0.00000 0.00026 0.00025 2.13146 A26 1.97899 -0.00002 0.00000 -0.00093 -0.00093 1.97806 A27 2.14643 -0.00008 0.00000 0.00011 0.00011 2.14654 A28 2.12632 -0.00006 0.00000 -0.00007 -0.00007 2.12626 A29 1.94794 0.00003 0.00000 0.00000 0.00000 1.94794 D1 -1.81338 -0.00002 0.00000 -0.00505 -0.00505 -1.81843 D2 -0.99544 0.00008 0.00000 0.00476 0.00476 -0.99068 D3 1.16197 0.00003 0.00000 0.00447 0.00447 1.16644 D4 3.12731 0.00003 0.00000 0.00303 0.00302 3.13033 D5 0.02032 -0.00004 0.00000 -0.00018 -0.00018 0.02013 D6 3.14148 -0.00007 0.00000 -0.00013 -0.00013 3.14135 D7 -3.12227 0.00001 0.00000 -0.00006 -0.00006 -3.12233 D8 -0.00111 -0.00003 0.00000 -0.00001 -0.00001 -0.00112 D9 -0.00505 0.00003 0.00000 0.00016 0.00016 -0.00489 D10 3.13459 0.00003 0.00000 0.00016 0.00016 3.13474 D11 3.13750 -0.00001 0.00000 0.00004 0.00004 3.13754 D12 -0.00605 -0.00001 0.00000 0.00004 0.00004 -0.00601 D13 -0.00953 -0.00002 0.00000 -0.00043 -0.00043 -0.00996 D14 -3.02797 -0.00014 0.00000 -0.00169 -0.00169 -3.02965 D15 -3.13154 0.00001 0.00000 -0.00048 -0.00048 -3.13202 D16 0.13320 -0.00011 0.00000 -0.00173 -0.00173 0.13147 D17 -0.01525 0.00009 0.00000 0.00103 0.00103 -0.01422 D18 -3.02078 -0.00001 0.00000 -0.00186 -0.00186 -3.02264 D19 3.00169 0.00020 0.00000 0.00236 0.00236 3.00405 D20 -0.00384 0.00010 0.00000 -0.00053 -0.00053 -0.00437 D21 -2.77048 0.00025 0.00000 -0.00119 -0.00119 -2.77167 D22 -0.03277 -0.00008 0.00000 -0.00105 -0.00105 -0.03383 D23 0.49941 0.00013 0.00000 -0.00252 -0.00252 0.49689 D24 -3.04607 -0.00020 0.00000 -0.00238 -0.00238 -3.04845 D25 0.03074 -0.00010 0.00000 -0.00110 -0.00110 0.02965 D26 -3.12245 -0.00006 0.00000 -0.00064 -0.00064 -3.12309 D27 3.03692 0.00002 0.00000 0.00170 0.00170 3.03862 D28 -0.11627 0.00006 0.00000 0.00215 0.00215 -0.11412 D29 1.07704 0.00040 0.00000 0.00313 0.00313 1.08017 D30 -0.39861 0.00001 0.00000 0.00368 0.00368 -0.39492 D31 2.89486 0.00042 0.00000 0.00910 0.00910 2.90397 D32 -1.92535 0.00028 0.00000 0.00020 0.00019 -1.92515 D33 2.88219 -0.00010 0.00000 0.00075 0.00075 2.88294 D34 -0.10752 0.00030 0.00000 0.00617 0.00617 -0.10135 D35 -0.02094 0.00004 0.00000 0.00050 0.00050 -0.02044 D36 3.12269 0.00004 0.00000 0.00050 0.00050 3.12319 D37 3.13275 0.00000 0.00000 0.00003 0.00003 3.13278 D38 -0.00681 0.00000 0.00000 0.00003 0.00003 -0.00678 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.013765 0.001800 NO RMS Displacement 0.003321 0.001200 NO Predicted change in Energy=-5.204261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.981361 -0.201067 -0.605572 2 8 0 3.243807 -0.713843 -0.178778 3 8 0 1.479070 1.161211 -0.526411 4 6 0 -2.738636 -1.092935 -0.475644 5 6 0 -1.593594 -1.541996 0.091192 6 6 0 -0.596030 -0.622697 0.633853 7 6 0 -0.871008 0.806864 0.532509 8 6 0 -2.108363 1.225660 -0.116500 9 6 0 -3.004806 0.326034 -0.586538 10 1 0 -3.490167 -1.780463 -0.864177 11 1 0 -1.384275 -2.607293 0.179459 12 1 0 -2.286333 2.298604 -0.197750 13 1 0 -3.936188 0.634698 -1.055864 14 6 0 0.074176 1.732506 0.891016 15 6 0 0.611936 -1.092371 1.083703 16 1 0 0.894426 1.529530 1.569957 17 1 0 -0.016070 2.779957 0.627814 18 1 0 1.237056 -0.543211 1.780153 19 1 0 0.850909 -2.148260 1.080628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427887 0.000000 3 O 1.454085 2.598263 0.000000 4 C 4.805276 6.001788 4.782551 0.000000 5 C 3.881221 4.915197 4.138844 1.354282 0.000000 6 C 2.890828 3.925942 2.972303 2.458224 1.461070 7 C 3.232207 4.444117 2.601873 2.848446 2.496805 8 C 4.358966 5.693090 3.611351 2.429426 2.822772 9 C 5.013987 6.347659 4.561391 1.447970 2.437288 10 H 5.700788 6.852288 5.784536 1.090161 2.136957 11 H 4.211140 5.013245 4.785251 2.134651 1.089249 12 H 4.962650 6.297432 3.947144 3.432833 3.913257 13 H 5.993218 7.358001 5.466495 2.180712 3.397275 14 C 3.100941 4.144351 2.075863 4.214592 3.760789 15 C 2.350191 2.943448 2.902244 3.695659 2.460001 16 H 2.984849 3.689226 2.207313 4.925540 4.220339 17 H 3.794400 4.846032 2.487572 4.860995 4.632043 18 H 2.522446 2.809551 2.878170 4.604013 3.444233 19 H 2.812961 3.060982 3.732260 4.052225 2.705944 6 7 8 9 10 6 C 0.000000 7 C 1.459291 0.000000 8 C 2.503319 1.458647 0.000000 9 C 2.862105 2.456941 1.354205 0.000000 10 H 3.458402 3.937637 3.391928 2.179447 0.000000 11 H 2.183214 3.470527 3.911959 3.437627 2.491507 12 H 3.476016 2.182134 1.090635 2.135039 4.304895 13 H 3.948777 3.456574 2.138361 1.087664 2.463469 14 C 2.462172 1.370661 2.456717 3.693434 5.303413 15 C 1.371911 2.471848 3.770117 4.228759 4.592925 16 H 2.780258 2.171475 3.457342 4.615505 6.008804 17 H 3.451730 2.152463 2.710633 4.053262 5.923919 18 H 2.163452 2.797008 4.232969 4.934593 5.556070 19 H 2.149554 3.463841 4.644754 4.875255 4.771005 11 12 13 14 15 11 H 0.000000 12 H 5.002381 0.000000 13 H 4.306831 2.495389 0.000000 14 C 4.633276 2.660429 4.591138 0.000000 15 C 2.664114 4.641206 5.314692 2.882055 0.000000 16 H 4.923339 3.719340 5.570502 1.083960 2.681531 17 H 5.576331 2.463200 4.775378 1.083777 3.949322 18 H 3.700545 4.939866 6.016055 2.705871 1.085078 19 H 2.453337 5.590272 5.935129 3.962273 1.082599 16 17 18 19 16 H 0.000000 17 H 1.811133 0.000000 18 H 2.111358 3.733852 0.000000 19 H 3.710455 5.024342 1.792938 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 16 0 1.984129 -0.168354 -0.604123 2 8 0 3.255325 -0.650251 -0.167434 3 8 0 1.458625 1.186511 -0.553629 4 6 0 -2.719862 -1.137852 -0.451746 5 6 0 -1.567091 -1.555081 0.123682 6 6 0 -0.585205 -0.607498 0.645901 7 6 0 -0.884649 0.814667 0.514331 8 6 0 -2.129233 1.198311 -0.142539 9 6 0 -3.010322 0.273671 -0.592645 10 1 0 -3.459661 -1.846257 -0.824992 11 1 0 -1.339536 -2.614518 0.234468 12 1 0 -2.325572 2.266079 -0.246494 13 1 0 -3.947026 0.556287 -1.067753 14 6 0 0.044686 1.763769 0.852343 15 6 0 0.630790 -1.046748 1.104764 16 1 0 0.868543 1.589368 1.534848 17 1 0 -0.063572 2.803676 0.566954 18 1 0 1.246678 -0.472259 1.788896 19 1 0 0.887800 -2.098221 1.124005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117932 0.6907845 0.5919412 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 337.3183873063 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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\A Exercise 3\exo_ts_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000759 0.000210 0.000461 Ang= -0.10 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) = -0.372757624751E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000064676 -0.000043136 0.000072153 2 8 -0.000020896 0.000001026 0.000000724 3 8 -0.000010245 -0.000026350 0.000052301 4 6 -0.000000424 0.000000604 0.000001233 5 6 -0.000000953 -0.000003050 -0.000004085 6 6 0.000045815 0.000003043 -0.000017250 7 6 -0.000018783 0.000021927 0.000021182 8 6 0.000002042 -0.000006272 0.000001760 9 6 0.000001271 -0.000001935 -0.000000530 10 1 0.000000400 0.000000002 -0.000000008 11 1 0.000000667 -0.000000015 -0.000000538 12 1 -0.000000572 -0.000000344 0.000000071 13 1 -0.000000182 0.000000328 0.000000510 14 6 0.000066654 -0.000000723 -0.000041125 15 6 0.000016889 0.000036691 -0.000019632 16 1 -0.000017092 0.000000833 0.000006514 17 1 -0.000028683 -0.000002051 -0.000007721 18 1 0.000008312 -0.000008901 -0.000033399 19 1 0.000020457 0.000028325 -0.000032161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072153 RMS 0.000023652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337998 RMS 0.000078255 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.08052 0.00386 0.00740 0.00899 0.01117 Eigenvalues --- 0.01655 0.01676 0.02192 0.02281 0.02387 Eigenvalues --- 0.02634 0.02768 0.03046 0.03254 0.04347 Eigenvalues --- 0.04960 0.06459 0.07049 0.07883 0.08476 Eigenvalues --- 0.10278 0.10722 0.10945 0.11123 0.11211 Eigenvalues --- 0.11334 0.14197 0.14848 0.15032 0.16483 Eigenvalues --- 0.20053 0.23716 0.25812 0.26252 0.26371 Eigenvalues --- 0.26651 0.27396 0.27501 0.27967 0.28061 Eigenvalues --- 0.29223 0.40562 0.41603 0.42469 0.45496 Eigenvalues --- 0.49680 0.61948 0.63724 0.66929 0.70758 Eigenvalues --- 0.86769 Eigenvectors required to have negative eigenvalues: R3 D23 D21 R2 A1 1 -0.72744 0.29455 0.25124 0.21646 -0.16460 D30 R10 R12 R9 A23 1 -0.15932 0.15640 0.13968 -0.13667 0.13450 RFO step: Lambda0=7.836598455D-07 Lambda=-1.51916385D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187691 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69832 -0.00002 0.00000 -0.00004 -0.00004 2.69827 R2 2.74782 0.00001 0.00000 -0.00028 -0.00028 2.74754 R3 3.92281 -0.00013 0.00000 0.00378 0.00378 3.92659 R4 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R5 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R8 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R9 2.75766 -0.00006 0.00000 0.00017 0.00017 2.75783 R10 2.59254 -0.00001 0.00000 -0.00010 -0.00010 2.59244 R11 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75657 R12 2.59017 -0.00008 0.00000 -0.00029 -0.00029 2.58989 R13 2.55908 0.00001 0.00000 -0.00006 -0.00006 2.55902 R14 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R15 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R16 2.04839 -0.00001 0.00000 -0.00009 -0.00009 2.04830 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R18 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05051 R19 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04581 A1 2.24667 0.00001 0.00000 0.00041 0.00041 2.24709 A2 2.12797 -0.00034 0.00000 0.00033 0.00033 2.12830 A3 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A4 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A5 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A6 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A7 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A8 2.04211 0.00001 0.00000 -0.00002 -0.00002 2.04209 A9 2.05097 0.00001 0.00000 0.00005 0.00005 2.05101 A10 2.10314 0.00007 0.00000 -0.00009 -0.00009 2.10305 A11 2.12241 -0.00008 0.00000 0.00005 0.00005 2.12246 A12 2.06236 0.00003 0.00000 -0.00014 -0.00014 2.06223 A13 2.11001 -0.00020 0.00000 0.00021 0.00021 2.11022 A14 2.10302 0.00016 0.00000 -0.00001 -0.00001 2.10301 A15 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A16 2.04208 0.00001 0.00000 -0.00004 -0.00004 2.04203 A17 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A18 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A19 2.05846 0.00000 0.00000 -0.00003 -0.00003 2.05843 A20 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A21 1.67322 -0.00031 0.00000 -0.00020 -0.00020 1.67301 A22 1.43439 0.00001 0.00000 -0.00254 -0.00254 1.43186 A23 1.72796 0.00026 0.00000 0.00246 0.00246 1.73041 A24 2.16420 -0.00003 0.00000 0.00042 0.00042 2.16462 A25 2.13146 0.00003 0.00000 -0.00040 -0.00040 2.13106 A26 1.97806 0.00001 0.00000 0.00004 0.00004 1.97810 A27 2.14654 0.00002 0.00000 0.00011 0.00011 2.14665 A28 2.12626 0.00001 0.00000 0.00015 0.00015 2.12640 A29 1.94794 -0.00001 0.00000 -0.00003 -0.00003 1.94791 D1 -1.81843 0.00002 0.00000 -0.00501 -0.00501 -1.82344 D2 -0.99068 0.00003 0.00000 0.00440 0.00440 -0.98627 D3 1.16644 0.00003 0.00000 0.00476 0.00476 1.17120 D4 3.13033 0.00002 0.00000 0.00430 0.00430 3.13464 D5 0.02013 0.00002 0.00000 0.00018 0.00018 0.02031 D6 3.14135 0.00003 0.00000 0.00028 0.00028 -3.14156 D7 -3.12233 0.00000 0.00000 0.00006 0.00006 -3.12227 D8 -0.00112 0.00001 0.00000 0.00016 0.00016 -0.00095 D9 -0.00489 -0.00001 0.00000 -0.00002 -0.00002 -0.00491 D10 3.13474 -0.00002 0.00000 -0.00009 -0.00009 3.13465 D11 3.13754 0.00001 0.00000 0.00010 0.00010 3.13764 D12 -0.00601 0.00000 0.00000 0.00002 0.00002 -0.00599 D13 -0.00996 0.00001 0.00000 -0.00022 -0.00022 -0.01018 D14 -3.02965 0.00006 0.00000 -0.00030 -0.00030 -3.02996 D15 -3.13202 -0.00001 0.00000 -0.00033 -0.00033 -3.13234 D16 0.13147 0.00005 0.00000 -0.00041 -0.00041 0.13106 D17 -0.01422 -0.00003 0.00000 0.00012 0.00012 -0.01410 D18 -3.02264 0.00000 0.00000 -0.00048 -0.00048 -3.02312 D19 3.00405 -0.00008 0.00000 0.00019 0.00019 3.00424 D20 -0.00437 -0.00005 0.00000 -0.00041 -0.00041 -0.00478 D21 -2.77167 -0.00005 0.00000 -0.00070 -0.00070 -2.77237 D22 -0.03383 0.00001 0.00000 0.00000 0.00000 -0.03383 D23 0.49689 0.00000 0.00000 -0.00078 -0.00078 0.49611 D24 -3.04845 0.00006 0.00000 -0.00009 -0.00009 -3.04854 D25 0.02965 0.00004 0.00000 0.00003 0.00003 0.02967 D26 -3.12309 0.00003 0.00000 0.00010 0.00010 -3.12299 D27 3.03862 -0.00002 0.00000 0.00065 0.00065 3.03926 D28 -0.11412 -0.00003 0.00000 0.00072 0.00072 -0.11340 D29 1.08017 -0.00023 0.00000 -0.00152 -0.00152 1.07865 D30 -0.39492 -0.00003 0.00000 0.00166 0.00166 -0.39327 D31 2.90397 -0.00012 0.00000 0.00121 0.00121 2.90518 D32 -1.92515 -0.00018 0.00000 -0.00213 -0.00213 -1.92728 D33 2.88294 0.00001 0.00000 0.00105 0.00105 2.88399 D34 -0.10135 -0.00007 0.00000 0.00060 0.00060 -0.10075 D35 -0.02044 -0.00002 0.00000 -0.00008 -0.00008 -0.02053 D36 3.12319 -0.00001 0.00000 -0.00001 -0.00001 3.12318 D37 3.13278 0.00000 0.00000 -0.00016 -0.00016 3.13261 D38 -0.00678 0.00000 0.00000 -0.00009 -0.00009 -0.00687 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.010717 0.001800 NO RMS Displacement 0.001875 0.001200 NO Predicted change in Energy=-3.678058D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.980292 -0.202888 -0.605246 2 8 0 3.242168 -0.719515 -0.181500 3 8 0 1.481563 1.160437 -0.524361 4 6 0 -2.738057 -1.093045 -0.475869 5 6 0 -1.592814 -1.541679 0.090843 6 6 0 -0.595678 -0.622024 0.633756 7 6 0 -0.871172 0.807540 0.532557 8 6 0 -2.108765 1.225802 -0.116497 9 6 0 -3.004814 0.325860 -0.586585 10 1 0 -3.489287 -1.780826 -0.864541 11 1 0 -1.382917 -2.606899 0.178751 12 1 0 -2.287152 2.298681 -0.197771 13 1 0 -3.936321 0.634174 -1.055910 14 6 0 0.073139 1.733585 0.891743 15 6 0 0.612297 -1.091369 1.083766 16 1 0 0.894050 1.531008 1.569931 17 1 0 -0.018488 2.781133 0.629388 18 1 0 1.237509 -0.541891 1.779893 19 1 0 0.851717 -2.147153 1.080703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427864 0.000000 3 O 1.453935 2.598365 0.000000 4 C 4.803325 5.999106 4.783902 0.000000 5 C 3.878657 4.911942 4.139045 1.354259 0.000000 6 C 2.889017 3.924692 2.972092 2.458235 1.461095 7 C 3.232090 4.445373 2.603262 2.848580 2.496940 8 C 4.358946 5.693941 3.614011 2.429446 2.822791 9 C 5.013103 6.346786 4.563767 1.448001 2.437284 10 H 5.698545 6.848753 5.785853 1.090163 2.136952 11 H 4.207742 5.008335 4.784603 2.134639 1.089256 12 H 4.963361 6.299456 3.950376 3.432850 3.913281 13 H 5.992502 7.357158 5.469274 2.180727 3.397265 14 C 3.102924 4.148770 2.077861 4.214620 3.760877 15 C 2.348100 2.942006 2.900401 3.695583 2.459916 16 H 2.986254 3.694052 2.206479 4.925765 4.220616 17 H 3.797871 4.852211 2.491575 4.860751 4.631979 18 H 2.521019 2.810209 2.875251 4.604058 3.444298 19 H 2.810031 3.057052 3.730025 4.052226 2.705948 6 7 8 9 10 6 C 0.000000 7 C 1.459381 0.000000 8 C 2.503352 1.458715 0.000000 9 C 2.862106 2.457015 1.354173 0.000000 10 H 3.458423 3.937772 3.391935 2.179472 0.000000 11 H 2.183232 3.470656 3.911985 3.437639 2.491516 12 H 3.476067 2.182173 1.090640 2.135003 4.304891 13 H 3.948785 3.456649 2.138337 1.087672 2.463471 14 C 2.462269 1.370510 2.456643 3.693364 5.303442 15 C 1.371859 2.471915 3.770158 4.228723 4.592847 16 H 2.780515 2.171534 3.457468 4.615635 6.009039 17 H 3.451760 2.152095 2.710102 4.052789 5.923659 18 H 2.163475 2.797024 4.233034 4.934623 5.556131 19 H 2.149589 3.463960 4.644843 4.875292 4.771005 11 12 13 14 15 11 H 0.000000 12 H 5.002411 0.000000 13 H 4.306833 2.495344 0.000000 14 C 4.633385 2.660328 4.591059 0.000000 15 C 2.663975 4.641291 5.314663 2.882348 0.000000 16 H 4.923641 3.719427 5.570623 1.083915 2.681903 17 H 5.576345 2.462476 4.774838 1.083781 3.949762 18 H 3.700614 4.939963 6.016097 2.705986 1.085085 19 H 2.453258 5.590388 5.935167 3.962577 1.082595 16 17 18 19 16 H 0.000000 17 H 1.811121 0.000000 18 H 2.111625 3.734123 0.000000 19 H 3.710796 5.024833 1.792922 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 16 0 1.983369 -0.168642 -0.603381 2 8 0 3.254471 -0.652663 -0.168848 3 8 0 1.460167 1.186965 -0.553219 4 6 0 -2.718130 -1.140483 -0.450526 5 6 0 -1.564828 -1.555386 0.125468 6 6 0 -0.584283 -0.605787 0.646614 7 6 0 -0.885531 0.815906 0.513077 8 6 0 -2.130643 1.196910 -0.144482 9 6 0 -3.010453 0.270495 -0.593340 10 1 0 -3.456946 -1.850362 -0.822920 11 1 0 -1.335739 -2.614372 0.237465 12 1 0 -2.328365 2.264270 -0.250043 13 1 0 -3.947496 0.551206 -1.068924 14 6 0 0.042031 1.766755 0.850434 15 6 0 0.632080 -1.042919 1.106364 16 1 0 0.866648 1.594503 1.532495 17 1 0 -0.068538 2.806234 0.564356 18 1 0 1.247478 -0.466551 1.789368 19 1 0 0.890494 -2.094014 1.127179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109020 0.6910064 0.5919997 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 337.3187617617 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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\A Exercise 3\exo_ts_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000743 0.000013 -0.000240 Ang= 0.09 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) = -0.372756097846E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 16 0.000053910 0.000023004 -0.000055487 2 8 0.000005131 -0.000003456 0.000014504 3 8 -0.000022831 0.000008258 -0.000024425 4 6 0.000001199 0.000000146 -0.000004863 5 6 0.000002526 0.000001131 0.000001057 6 6 -0.000015992 0.000001951 -0.000012175 7 6 -0.000016947 -0.000010915 0.000036343 8 6 0.000000839 0.000001645 -0.000005523 9 6 0.000000103 0.000000477 -0.000001190 10 1 -0.000000344 0.000000131 0.000000212 11 1 -0.000002769 -0.000000283 0.000005720 12 1 -0.000001471 0.000000141 0.000004152 13 1 -0.000000659 -0.000000321 0.000000800 14 6 -0.000009625 0.000015848 0.000029858 15 6 0.000002120 -0.000013133 0.000005848 16 1 -0.000010993 -0.000008079 0.000012193 17 1 0.000031311 -0.000003926 -0.000034490 18 1 -0.000009864 -0.000000442 0.000023970 19 1 -0.000005644 -0.000012175 0.000003497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055487 RMS 0.000016247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177874 RMS 0.000036929 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.08914 0.00606 0.00754 0.00896 0.01117 Eigenvalues --- 0.01639 0.01934 0.02251 0.02277 0.02423 Eigenvalues --- 0.02557 0.02780 0.03044 0.03264 0.04343 Eigenvalues --- 0.04960 0.06458 0.07055 0.07898 0.08479 Eigenvalues --- 0.10281 0.10723 0.10945 0.11128 0.11212 Eigenvalues --- 0.11355 0.14196 0.14848 0.15033 0.16483 Eigenvalues --- 0.20061 0.23860 0.25836 0.26252 0.26374 Eigenvalues --- 0.26662 0.27400 0.27501 0.27969 0.28061 Eigenvalues --- 0.29310 0.40566 0.41603 0.42506 0.45499 Eigenvalues --- 0.49692 0.62027 0.63724 0.66931 0.70767 Eigenvalues --- 0.87062 Eigenvectors required to have negative eigenvalues: R3 D23 D21 R2 D30 1 -0.73735 0.28059 0.23714 0.21472 -0.17144 A1 R10 R12 D33 R9 1 -0.15926 0.15474 0.13890 -0.13846 -0.13585 RFO step: Lambda0=1.279138149D-07 Lambda=-5.84551997D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095458 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 R2 2.74754 0.00000 0.00000 0.00002 0.00002 2.74755 R3 3.92659 0.00006 0.00000 -0.00086 -0.00086 3.92573 R4 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R5 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.76107 0.00000 0.00000 0.00001 0.00001 2.76108 R8 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R9 2.75783 0.00003 0.00000 0.00000 0.00000 2.75782 R10 2.59244 0.00001 0.00000 0.00000 0.00000 2.59244 R11 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R12 2.58989 0.00004 0.00000 0.00006 0.00006 2.58995 R13 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R16 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.05051 0.00001 0.00000 -0.00002 -0.00002 2.05050 R19 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 A1 2.24709 -0.00001 0.00000 -0.00016 -0.00016 2.24692 A2 2.12830 0.00018 0.00000 -0.00004 -0.00004 2.12826 A3 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A4 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A5 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A6 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A7 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A8 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04208 A9 2.05101 0.00000 0.00000 -0.00004 -0.00004 2.05098 A10 2.10305 -0.00003 0.00000 -0.00003 -0.00003 2.10302 A11 2.12246 0.00004 0.00000 0.00006 0.00006 2.12252 A12 2.06223 -0.00001 0.00000 0.00003 0.00003 2.06225 A13 2.11022 0.00008 0.00000 -0.00007 -0.00007 2.11015 A14 2.10301 -0.00007 0.00000 -0.00003 -0.00003 2.10299 A15 2.12386 0.00001 0.00000 0.00001 0.00001 2.12386 A16 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A17 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A18 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A19 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A20 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A21 1.67301 0.00015 0.00000 0.00001 0.00001 1.67302 A22 1.43186 0.00000 0.00000 0.00116 0.00116 1.43302 A23 1.73041 -0.00014 0.00000 -0.00150 -0.00150 1.72891 A24 2.16462 0.00000 0.00000 -0.00024 -0.00024 2.16438 A25 2.13106 -0.00001 0.00000 0.00015 0.00015 2.13121 A26 1.97810 0.00000 0.00000 0.00013 0.00013 1.97823 A27 2.14665 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A28 2.12640 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A29 1.94791 0.00001 0.00000 0.00005 0.00005 1.94796 D1 -1.82344 0.00002 0.00000 0.00318 0.00318 -1.82027 D2 -0.98627 -0.00001 0.00000 -0.00235 -0.00235 -0.98863 D3 1.17120 -0.00002 0.00000 -0.00256 -0.00256 1.16864 D4 3.13464 -0.00001 0.00000 -0.00216 -0.00216 3.13247 D5 0.02031 -0.00001 0.00000 -0.00018 -0.00018 0.02013 D6 -3.14156 -0.00001 0.00000 -0.00029 -0.00029 3.14134 D7 -3.12227 0.00000 0.00000 -0.00006 -0.00006 -3.12233 D8 -0.00095 -0.00001 0.00000 -0.00017 -0.00017 -0.00113 D9 -0.00491 0.00001 0.00000 0.00005 0.00005 -0.00486 D10 3.13465 0.00001 0.00000 0.00014 0.00014 3.13479 D11 3.13764 0.00000 0.00000 -0.00006 -0.00006 3.13758 D12 -0.00599 0.00000 0.00000 0.00003 0.00003 -0.00596 D13 -0.01018 0.00000 0.00000 0.00016 0.00016 -0.01002 D14 -3.02996 -0.00002 0.00000 0.00019 0.00019 -3.02976 D15 -3.13234 0.00001 0.00000 0.00026 0.00026 -3.13208 D16 0.13106 -0.00002 0.00000 0.00030 0.00030 0.13136 D17 -0.01410 0.00001 0.00000 -0.00002 -0.00002 -0.01412 D18 -3.02312 0.00001 0.00000 0.00061 0.00061 -3.02251 D19 3.00424 0.00003 0.00000 -0.00006 -0.00006 3.00418 D20 -0.00478 0.00003 0.00000 0.00056 0.00056 -0.00422 D21 -2.77237 0.00003 0.00000 0.00028 0.00028 -2.77209 D22 -0.03383 0.00000 0.00000 0.00022 0.00022 -0.03361 D23 0.49611 0.00001 0.00000 0.00032 0.00032 0.49643 D24 -3.04854 -0.00002 0.00000 0.00026 0.00026 -3.04828 D25 0.02967 -0.00001 0.00000 -0.00010 -0.00010 0.02958 D26 -3.12299 -0.00001 0.00000 -0.00019 -0.00019 -3.12318 D27 3.03926 0.00000 0.00000 -0.00073 -0.00073 3.03854 D28 -0.11340 0.00000 0.00000 -0.00082 -0.00082 -0.11422 D29 1.07865 0.00009 0.00000 0.00028 0.00028 1.07892 D30 -0.39327 -0.00001 0.00000 -0.00112 -0.00112 -0.39438 D31 2.90518 0.00002 0.00000 -0.00150 -0.00150 2.90368 D32 -1.92728 0.00009 0.00000 0.00092 0.00092 -1.92637 D33 2.88399 -0.00001 0.00000 -0.00048 -0.00048 2.88351 D34 -0.10075 0.00001 0.00000 -0.00086 -0.00086 -0.10161 D35 -0.02053 0.00001 0.00000 0.00009 0.00009 -0.02044 D36 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D37 3.13261 0.00000 0.00000 0.00018 0.00018 3.13280 D38 -0.00687 0.00000 0.00000 0.00010 0.00010 -0.00677 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004714 0.001800 NO RMS Displacement 0.000955 0.001200 YES Predicted change in Energy=-2.283196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.981021 -0.202382 -0.605368 2 8 0 3.242996 -0.717020 -0.179462 3 8 0 1.480402 1.160330 -0.525698 4 6 0 -2.738240 -1.092958 -0.475887 5 6 0 -1.593090 -1.541749 0.090888 6 6 0 -0.595823 -0.622251 0.633847 7 6 0 -0.871215 0.807340 0.532784 8 6 0 -2.108782 1.225784 -0.116188 9 6 0 -3.004884 0.325978 -0.586443 10 1 0 -3.489526 -1.780633 -0.864636 11 1 0 -1.383405 -2.607000 0.178913 12 1 0 -2.287144 2.298687 -0.197177 13 1 0 -3.936376 0.634423 -1.055708 14 6 0 0.073520 1.733234 0.891368 15 6 0 0.612129 -1.091802 1.083700 16 1 0 0.894178 1.530547 1.569830 17 1 0 -0.017263 2.780592 0.627969 18 1 0 1.237313 -0.542585 1.780046 19 1 0 0.851458 -2.147606 1.080274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427875 0.000000 3 O 1.453943 2.598280 0.000000 4 C 4.804302 6.000365 4.782963 0.000000 5 C 3.879813 4.913348 4.138570 1.354259 0.000000 6 C 2.889994 3.925173 2.972011 2.458257 1.461103 7 C 3.232674 4.444963 2.602900 2.848567 2.496917 8 C 4.359523 5.693857 3.613063 2.429437 2.822774 9 C 5.013858 6.347399 4.562634 1.447999 2.437282 10 H 5.699559 6.850371 5.784836 1.090162 2.136951 11 H 4.209115 5.010394 4.784417 2.134634 1.089255 12 H 4.963789 6.298988 3.949454 3.432844 3.913265 13 H 5.993216 7.357825 5.467996 2.180726 3.397263 14 C 3.102481 4.146806 2.077405 4.214587 3.760834 15 C 2.349017 2.942363 2.901062 3.695576 2.459902 16 H 2.985926 3.691683 2.207251 4.925667 4.220518 17 H 3.796366 4.849178 2.489819 4.860721 4.631881 18 H 2.521713 2.809424 2.876711 4.604038 3.444236 19 H 2.810907 3.058261 3.730571 4.052142 2.705876 6 7 8 9 10 6 C 0.000000 7 C 1.459378 0.000000 8 C 2.503363 1.458709 0.000000 9 C 2.862136 2.457015 1.354175 0.000000 10 H 3.458441 3.937758 3.391927 2.179467 0.000000 11 H 2.183227 3.470631 3.911967 3.437633 2.491509 12 H 3.476067 2.182158 1.090639 2.135008 4.304889 13 H 3.948812 3.456648 2.138342 1.087670 2.463469 14 C 2.462244 1.370543 2.456647 3.693354 5.303405 15 C 1.371858 2.471954 3.770184 4.228742 4.592828 16 H 2.780414 2.171429 3.457355 4.615537 6.008943 17 H 3.451682 2.152213 2.710286 4.052877 5.923618 18 H 2.163447 2.797114 4.233105 4.934663 5.556087 19 H 2.149564 3.463965 4.644814 4.875237 4.770900 11 12 13 14 15 11 H 0.000000 12 H 5.002395 0.000000 13 H 4.306828 2.495359 0.000000 14 C 4.633342 2.660339 4.591052 0.000000 15 C 2.663948 4.641319 5.314679 2.882347 0.000000 16 H 4.923548 3.719296 5.570524 1.083915 2.681900 17 H 5.576213 2.462815 4.774962 1.083780 3.949590 18 H 3.700486 4.940044 6.016137 2.706200 1.085077 19 H 2.453184 5.590369 5.935104 3.962549 1.082595 16 17 18 19 16 H 0.000000 17 H 1.811198 0.000000 18 H 2.111826 3.734267 0.000000 19 H 3.710835 5.024579 1.792945 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 16 0 1.983937 -0.168575 -0.603789 2 8 0 3.254984 -0.651202 -0.167511 3 8 0 1.459266 1.186486 -0.553979 4 6 0 -2.718749 -1.139528 -0.451114 5 6 0 -1.565627 -1.555281 0.124625 6 6 0 -0.584631 -0.606444 0.646331 7 6 0 -0.885359 0.815451 0.513804 8 6 0 -2.130373 1.197408 -0.143371 9 6 0 -3.010545 0.271660 -0.592902 10 1 0 -3.457859 -1.848858 -0.823969 11 1 0 -1.337060 -2.614436 0.236088 12 1 0 -2.327756 2.264923 -0.247993 13 1 0 -3.947521 0.553071 -1.068201 14 6 0 0.042937 1.765662 0.851077 15 6 0 0.631611 -1.044428 1.105590 16 1 0 0.867293 1.592642 1.533259 17 1 0 -0.066491 2.805148 0.564592 18 1 0 1.247200 -0.468913 1.789128 19 1 0 0.889619 -2.095642 1.125394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113770 0.6908586 0.5919451 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 337.3166161567 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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\A Exercise 3\exo_ts_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000275 -0.000002 0.000066 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) = -0.372778327039E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 16 -0.000002056 -0.000012471 0.000004353 2 8 -0.000000660 -0.000000128 0.000000586 3 8 -0.000007998 0.000012727 0.000007332 4 6 -0.000001391 0.000002012 -0.000000584 5 6 0.000001824 0.000000297 0.000001146 6 6 -0.000003698 0.000002982 -0.000003162 7 6 -0.000009589 -0.000009408 -0.000000278 8 6 0.000003072 0.000000855 0.000002846 9 6 -0.000000746 -0.000002907 -0.000000669 10 1 0.000000053 0.000000004 -0.000000016 11 1 0.000000017 0.000000046 -0.000000133 12 1 -0.000000091 -0.000000067 0.000000029 13 1 0.000000082 0.000000007 0.000000002 14 6 0.000018630 0.000000703 -0.000014722 15 6 0.000006701 0.000003497 -0.000001146 16 1 -0.000001399 -0.000000227 0.000003430 17 1 -0.000002660 0.000001753 0.000003010 18 1 -0.000000425 -0.000000811 -0.000001149 19 1 0.000000334 0.000001135 -0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018630 RMS 0.000004905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025172 RMS 0.000005216 Search for a saddle point. Step number 5 out of a maximum of 96 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 --- -0.08574 0.00544 0.00735 0.00884 0.01114 Eigenvalues --- 0.01656 0.01880 0.02242 0.02280 0.02430 Eigenvalues --- 0.02587 0.02776 0.03045 0.03252 0.04323 Eigenvalues --- 0.04960 0.06452 0.07045 0.07895 0.08482 Eigenvalues --- 0.10282 0.10723 0.10945 0.11136 0.11212 Eigenvalues --- 0.11421 0.14196 0.14848 0.15032 0.16483 Eigenvalues --- 0.20071 0.23874 0.25838 0.26252 0.26374 Eigenvalues --- 0.26662 0.27399 0.27500 0.27972 0.28061 Eigenvalues --- 0.29294 0.40567 0.41606 0.42511 0.45498 Eigenvalues --- 0.49705 0.62062 0.63724 0.66935 0.70771 Eigenvalues --- 0.87278 Eigenvectors required to have negative eigenvalues: R3 D23 D21 R2 A1 1 -0.72570 0.28795 0.24489 0.21510 -0.16533 D30 R10 R12 R9 D33 1 -0.16423 0.15472 0.13793 -0.13502 -0.13074 RFO step: Lambda0=8.931115833D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008525 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R2 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74754 R3 3.92573 -0.00002 0.00000 0.00020 0.00020 3.92593 R4 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R5 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R8 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R9 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75784 R10 2.59244 0.00000 0.00000 -0.00003 -0.00003 2.59241 R11 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R12 2.58995 0.00001 0.00000 -0.00001 -0.00001 2.58994 R13 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R16 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R19 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 A2 2.12826 -0.00003 0.00000 0.00000 0.00000 2.12826 A3 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A4 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A5 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A6 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A7 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A8 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A9 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A10 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A11 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A12 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A13 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A14 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A15 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A17 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A18 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A19 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A20 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A21 1.67302 -0.00002 0.00000 0.00005 0.00005 1.67307 A22 1.43302 0.00000 0.00000 -0.00010 -0.00010 1.43291 A23 1.72891 0.00002 0.00000 0.00008 0.00008 1.72899 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A28 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A29 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 D1 -1.82027 0.00000 0.00000 -0.00021 -0.00021 -1.82047 D2 -0.98863 0.00000 0.00000 0.00023 0.00023 -0.98840 D3 1.16864 0.00000 0.00000 0.00022 0.00022 1.16887 D4 3.13247 0.00000 0.00000 0.00020 0.00020 3.13268 D5 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D6 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D7 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12233 D8 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D9 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00485 D10 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D11 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D12 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D13 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D14 -3.02976 0.00000 0.00000 -0.00005 -0.00005 -3.02981 D15 -3.13208 0.00000 0.00000 -0.00002 -0.00002 -3.13210 D16 0.13136 0.00000 0.00000 -0.00005 -0.00005 0.13131 D17 -0.01412 0.00000 0.00000 0.00003 0.00003 -0.01409 D18 -3.02251 0.00000 0.00000 0.00001 0.00001 -3.02250 D19 3.00418 0.00000 0.00000 0.00006 0.00006 3.00424 D20 -0.00422 0.00000 0.00000 0.00005 0.00005 -0.00417 D21 -2.77209 0.00000 0.00000 -0.00013 -0.00013 -2.77222 D22 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03359 D23 0.49643 0.00000 0.00000 -0.00016 -0.00016 0.49627 D24 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04829 D25 0.02958 0.00000 0.00000 -0.00002 -0.00002 0.02955 D26 -3.12318 0.00000 0.00000 -0.00002 -0.00002 -3.12320 D27 3.03854 0.00000 0.00000 -0.00001 -0.00001 3.03853 D28 -0.11422 0.00000 0.00000 0.00000 0.00000 -0.11422 D29 1.07892 -0.00001 0.00000 -0.00005 -0.00005 1.07888 D30 -0.39438 0.00000 0.00000 0.00005 0.00005 -0.39434 D31 2.90368 0.00000 0.00000 0.00008 0.00008 2.90376 D32 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D33 2.88351 0.00000 0.00000 0.00003 0.00003 2.88354 D34 -0.10161 0.00000 0.00000 0.00006 0.00006 -0.10155 D35 -0.02044 0.00000 0.00000 0.00000 0.00000 -0.02044 D36 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D37 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D38 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy= 1.372164D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4279 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4539 -DE/DX = 0.0 ! ! R3 R(3,14) 2.0774 -DE/DX = 0.0 ! ! R4 R(4,5) 1.3543 -DE/DX = 0.0 ! ! R5 R(4,9) 1.448 -DE/DX = 0.0 ! ! R6 R(4,10) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4611 -DE/DX = 0.0 ! ! R8 R(5,11) 1.0893 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4594 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3719 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4587 -DE/DX = 0.0 ! ! R12 R(7,14) 1.3705 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3542 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0906 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0877 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0851 -DE/DX = 0.0 ! ! R19 R(15,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.7391 -DE/DX = 0.0 ! ! A2 A(1,3,14) 121.9403 -DE/DX = 0.0 ! ! A3 A(5,4,9) 120.8243 -DE/DX = 0.0 ! ! A4 A(5,4,10) 121.5295 -DE/DX = 0.0 ! ! A5 A(9,4,10) 117.6461 -DE/DX = 0.0 ! ! A6 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A7 A(4,5,11) 121.3785 -DE/DX = 0.0 ! ! A8 A(6,5,11) 117.0024 -DE/DX = 0.0 ! ! A9 A(5,6,7) 117.5123 -DE/DX = 0.0 ! ! A10 A(5,6,15) 120.4943 -DE/DX = 0.0 ! ! A11 A(7,6,15) 121.6114 -DE/DX = 0.0 ! ! A12 A(6,7,8) 118.1584 -DE/DX = 0.0 ! ! A13 A(6,7,14) 120.9028 -DE/DX = 0.0 ! ! A14 A(8,7,14) 120.4922 -DE/DX = 0.0 ! ! A15 A(7,8,9) 121.6885 -DE/DX = 0.0 ! ! A16 A(7,8,12) 116.9992 -DE/DX = 0.0 ! ! A17 A(9,8,12) 121.3092 -DE/DX = 0.0 ! ! A18 A(4,9,8) 120.1829 -DE/DX = 0.0 ! ! A19 A(4,9,13) 117.9394 -DE/DX = 0.0 ! ! A20 A(8,9,13) 121.8776 -DE/DX = 0.0 ! ! A21 A(3,14,7) 95.8571 -DE/DX = 0.0 ! ! A22 A(3,14,16) 82.1057 -DE/DX = 0.0 ! ! A23 A(3,14,17) 99.0592 -DE/DX = 0.0 ! ! A24 A(7,14,16) 124.0099 -DE/DX = 0.0 ! ! A25 A(7,14,17) 122.1093 -DE/DX = 0.0 ! ! A26 A(16,14,17) 113.3444 -DE/DX = 0.0 ! ! A27 A(6,15,18) 122.992 -DE/DX = 0.0 ! ! A28 A(6,15,19) 121.8315 -DE/DX = 0.0 ! ! A29 A(18,15,19) 111.61 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) -104.2935 -DE/DX = 0.0 ! ! D2 D(1,3,14,7) -56.6441 -DE/DX = 0.0 ! ! D3 D(1,3,14,16) 66.9583 -DE/DX = 0.0 ! ! D4 D(1,3,14,17) 179.4776 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) 1.1536 -DE/DX = 0.0 ! ! D6 D(9,4,5,11) 179.9856 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) -178.8965 -DE/DX = 0.0 ! ! D8 D(10,4,5,11) -0.0645 -DE/DX = 0.0 ! ! D9 D(5,4,9,8) -0.2783 -DE/DX = 0.0 ! ! D10 D(5,4,9,13) 179.6102 -DE/DX = 0.0 ! ! D11 D(10,4,9,8) 179.77 -DE/DX = 0.0 ! ! D12 D(10,4,9,13) -0.3415 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) -0.5741 -DE/DX = 0.0 ! ! D14 D(4,5,6,15) -173.5926 -DE/DX = 0.0 ! ! D15 D(11,5,6,7) -179.4549 -DE/DX = 0.0 ! ! D16 D(11,5,6,15) 7.5266 -DE/DX = 0.0 ! ! D17 D(5,6,7,8) -0.8091 -DE/DX = 0.0 ! ! D18 D(5,6,7,14) -173.1773 -DE/DX = 0.0 ! ! D19 D(15,6,7,8) 172.1266 -DE/DX = 0.0 ! ! D20 D(15,6,7,14) -0.2416 -DE/DX = 0.0 ! ! D21 D(5,6,15,18) -158.8288 -DE/DX = 0.0 ! ! D22 D(5,6,15,19) -1.9259 -DE/DX = 0.0 ! ! D23 D(7,6,15,18) 28.4435 -DE/DX = 0.0 ! ! D24 D(7,6,15,19) -174.6536 -DE/DX = 0.0 ! ! D25 D(6,7,8,9) 1.6947 -DE/DX = 0.0 ! ! D26 D(6,7,8,12) -178.945 -DE/DX = 0.0 ! ! D27 D(14,7,8,9) 174.0955 -DE/DX = 0.0 ! ! D28 D(14,7,8,12) -6.5443 -DE/DX = 0.0 ! ! D29 D(6,7,14,3) 61.8177 -DE/DX = 0.0 ! ! D30 D(6,7,14,16) -22.5964 -DE/DX = 0.0 ! ! D31 D(6,7,14,17) 166.3685 -DE/DX = 0.0 ! ! D32 D(8,7,14,3) -110.3727 -DE/DX = 0.0 ! ! D33 D(8,7,14,16) 165.2132 -DE/DX = 0.0 ! ! D34 D(8,7,14,17) -5.8219 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) -1.1712 -DE/DX = 0.0 ! ! D36 D(7,8,9,13) 178.9448 -DE/DX = 0.0 ! ! D37 D(12,8,9,4) 179.496 -DE/DX = 0.0 ! ! D38 D(12,8,9,13) -0.388 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.981021 -0.202382 -0.605368 2 8 0 3.242996 -0.717020 -0.179462 3 8 0 1.480402 1.160330 -0.525698 4 6 0 -2.738240 -1.092958 -0.475887 5 6 0 -1.593090 -1.541749 0.090888 6 6 0 -0.595823 -0.622251 0.633847 7 6 0 -0.871215 0.807340 0.532784 8 6 0 -2.108782 1.225784 -0.116188 9 6 0 -3.004884 0.325978 -0.586443 10 1 0 -3.489526 -1.780633 -0.864636 11 1 0 -1.383405 -2.607000 0.178913 12 1 0 -2.287144 2.298687 -0.197177 13 1 0 -3.936376 0.634423 -1.055708 14 6 0 0.073520 1.733234 0.891368 15 6 0 0.612129 -1.091802 1.083700 16 1 0 0.894178 1.530547 1.569830 17 1 0 -0.017263 2.780592 0.627969 18 1 0 1.237313 -0.542585 1.780046 19 1 0 0.851458 -2.147606 1.080274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427875 0.000000 3 O 1.453943 2.598280 0.000000 4 C 4.804302 6.000365 4.782963 0.000000 5 C 3.879813 4.913348 4.138570 1.354259 0.000000 6 C 2.889994 3.925173 2.972011 2.458257 1.461103 7 C 3.232674 4.444963 2.602900 2.848567 2.496917 8 C 4.359523 5.693857 3.613063 2.429437 2.822774 9 C 5.013858 6.347399 4.562634 1.447999 2.437282 10 H 5.699559 6.850371 5.784836 1.090162 2.136951 11 H 4.209115 5.010394 4.784417 2.134634 1.089255 12 H 4.963789 6.298988 3.949454 3.432844 3.913265 13 H 5.993216 7.357825 5.467996 2.180726 3.397263 14 C 3.102481 4.146806 2.077405 4.214587 3.760834 15 C 2.349017 2.942363 2.901062 3.695576 2.459902 16 H 2.985926 3.691683 2.207251 4.925667 4.220518 17 H 3.796366 4.849178 2.489819 4.860721 4.631881 18 H 2.521713 2.809424 2.876711 4.604038 3.444236 19 H 2.810907 3.058261 3.730571 4.052142 2.705876 6 7 8 9 10 6 C 0.000000 7 C 1.459378 0.000000 8 C 2.503363 1.458709 0.000000 9 C 2.862136 2.457015 1.354175 0.000000 10 H 3.458441 3.937758 3.391927 2.179467 0.000000 11 H 2.183227 3.470631 3.911967 3.437633 2.491509 12 H 3.476067 2.182158 1.090639 2.135008 4.304889 13 H 3.948812 3.456648 2.138342 1.087670 2.463469 14 C 2.462244 1.370543 2.456647 3.693354 5.303405 15 C 1.371858 2.471954 3.770184 4.228742 4.592828 16 H 2.780414 2.171429 3.457355 4.615537 6.008943 17 H 3.451682 2.152213 2.710286 4.052877 5.923618 18 H 2.163447 2.797114 4.233105 4.934663 5.556087 19 H 2.149564 3.463965 4.644814 4.875237 4.770900 11 12 13 14 15 11 H 0.000000 12 H 5.002395 0.000000 13 H 4.306828 2.495359 0.000000 14 C 4.633342 2.660339 4.591052 0.000000 15 C 2.663948 4.641319 5.314679 2.882347 0.000000 16 H 4.923548 3.719296 5.570524 1.083915 2.681900 17 H 5.576213 2.462815 4.774962 1.083780 3.949590 18 H 3.700486 4.940044 6.016137 2.706200 1.085077 19 H 2.453184 5.590369 5.935104 3.962549 1.082595 16 17 18 19 16 H 0.000000 17 H 1.811198 0.000000 18 H 2.111826 3.734267 0.000000 19 H 3.710835 5.024579 1.792945 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 16 0 1.983937 -0.168575 -0.603789 2 8 0 3.254984 -0.651202 -0.167511 3 8 0 1.459266 1.186486 -0.553979 4 6 0 -2.718749 -1.139528 -0.451114 5 6 0 -1.565627 -1.555281 0.124625 6 6 0 -0.584631 -0.606444 0.646331 7 6 0 -0.885359 0.815451 0.513804 8 6 0 -2.130373 1.197408 -0.143371 9 6 0 -3.010545 0.271660 -0.592902 10 1 0 -3.457859 -1.848858 -0.823969 11 1 0 -1.337060 -2.614436 0.236088 12 1 0 -2.327756 2.264923 -0.247993 13 1 0 -3.947521 0.553071 -1.068201 14 6 0 0.042937 1.765662 0.851077 15 6 0 0.631611 -1.044428 1.105590 16 1 0 0.867293 1.592642 1.533259 17 1 0 -0.066491 2.805148 0.564592 18 1 0 1.247200 -0.468913 1.789128 19 1 0 0.889619 -2.095642 1.125394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113770 0.6908586 0.5919451 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.801844 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.633191 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.638809 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.055095 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259803 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.795476 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.142572 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.069767 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.221148 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858728 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089120 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.543477 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852408 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852235 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821415 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.823307 Mulliken charges: 1 1 S 1.198156 2 O -0.633191 3 O -0.638809 4 C -0.055095 5 C -0.259803 6 C 0.204524 7 C -0.142572 8 C -0.069767 9 C -0.221148 10 H 0.141272 11 H 0.160587 12 H 0.143321 13 H 0.154487 14 C -0.089120 15 C -0.543477 16 H 0.147592 17 H 0.147765 18 H 0.178585 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.198156 2 O -0.633191 3 O -0.638809 4 C 0.086177 5 C -0.099215 6 C 0.204524 7 C -0.142572 8 C 0.073554 9 C -0.066661 14 C 0.206237 15 C -0.188199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166161567D+02 E-N=-6.031500270809D+02 KE=-3.430472219922D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RPM6|ZDO|C8H8O2S1|JB2813|12-Jun-201 7|0||# opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,1.9810212057,-0.2 023821836,-0.6053676665|O,3.2429957096,-0.7170198483,-0.179461761|O,1. 4804023718,1.1603301416,-0.5256980642|C,-2.7382400017,-1.092957725,-0. 475887431|C,-1.5930899135,-1.5417488172,0.0908880423|C,-0.5958228618,- 0.6222508262,0.6338468128|C,-0.8712150359,0.8073398271,0.5327840633|C, -2.1087816202,1.225783757,-0.1161878537|C,-3.0048838257,0.3259779719,- 0.5864434141|H,-3.4895255081,-1.7806328299,-0.8646364212|H,-1.38340534 86,-2.6070000504,0.1789126276|H,-2.2871437991,2.2986869023,-0.19717748 82|H,-3.9363761122,0.6344230016,-1.0557076251|C,0.0735200941,1.7332343 791,0.8913677549|C,0.6121288557,-1.0918020897,1.0836997021|H,0.8941779 214,1.5305468564,1.5698295294|H,-0.0172629047,2.7805924157,0.627969225 9|H,1.2373125161,-0.5425853077,1.7800456565|H,0.8514582572,-2.14760557 46,1.0802743101||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD =3.722e-009|RMSF=4.905e-006|Dipole=-1.1055308,0.2426042,-0.1450662|PG= C01 [X(C8H8O2S1)]||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 2 minutes 58.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 12 11:15:57 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\A Exercise 3\exo_ts_pm6_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.9810212057,-0.2023821836,-0.6053676665 O,0,3.2429957096,-0.7170198483,-0.179461761 O,0,1.4804023718,1.1603301416,-0.5256980642 C,0,-2.7382400017,-1.092957725,-0.475887431 C,0,-1.5930899135,-1.5417488172,0.0908880423 C,0,-0.5958228618,-0.6222508262,0.6338468128 C,0,-0.8712150359,0.8073398271,0.5327840633 C,0,-2.1087816202,1.225783757,-0.1161878537 C,0,-3.0048838257,0.3259779719,-0.5864434141 H,0,-3.4895255081,-1.7806328299,-0.8646364212 H,0,-1.3834053486,-2.6070000504,0.1789126276 H,0,-2.2871437991,2.2986869023,-0.1971774882 H,0,-3.9363761122,0.6344230016,-1.0557076251 C,0,0.0735200941,1.7332343791,0.8913677549 C,0,0.6121288557,-1.0918020897,1.0836997021 H,0,0.8941779214,1.5305468564,1.5698295294 H,0,-0.0172629047,2.7805924157,0.6279692259 H,0,1.2373125161,-0.5425853077,1.7800456565 H,0,0.8514582572,-2.1476055746,1.0802743101 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4279 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4539 calculate D2E/DX2 analytically ! ! R3 R(3,14) 2.0774 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.3543 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.448 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4611 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.0893 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4594 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3719 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4587 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.3705 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3542 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0877 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(14,17) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.7391 calculate D2E/DX2 analytically ! ! A2 A(1,3,14) 121.9403 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 120.8243 calculate D2E/DX2 analytically ! ! A4 A(5,4,10) 121.5295 calculate D2E/DX2 analytically ! ! A5 A(9,4,10) 117.6461 calculate D2E/DX2 analytically ! ! A6 A(4,5,6) 121.6094 calculate D2E/DX2 analytically ! ! A7 A(4,5,11) 121.3785 calculate D2E/DX2 analytically ! ! A8 A(6,5,11) 117.0024 calculate D2E/DX2 analytically ! ! A9 A(5,6,7) 117.5123 calculate D2E/DX2 analytically ! ! A10 A(5,6,15) 120.4943 calculate D2E/DX2 analytically ! ! A11 A(7,6,15) 121.6114 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 118.1584 calculate D2E/DX2 analytically ! ! A13 A(6,7,14) 120.9028 calculate D2E/DX2 analytically ! ! A14 A(8,7,14) 120.4922 calculate D2E/DX2 analytically ! ! A15 A(7,8,9) 121.6885 calculate D2E/DX2 analytically ! ! A16 A(7,8,12) 116.9992 calculate D2E/DX2 analytically ! ! A17 A(9,8,12) 121.3092 calculate D2E/DX2 analytically ! ! A18 A(4,9,8) 120.1829 calculate D2E/DX2 analytically ! ! A19 A(4,9,13) 117.9394 calculate D2E/DX2 analytically ! ! A20 A(8,9,13) 121.8776 calculate D2E/DX2 analytically ! ! A21 A(3,14,7) 95.8571 calculate D2E/DX2 analytically ! ! A22 A(3,14,16) 82.1057 calculate D2E/DX2 analytically ! ! A23 A(3,14,17) 99.0592 calculate D2E/DX2 analytically ! ! A24 A(7,14,16) 124.0099 calculate D2E/DX2 analytically ! ! A25 A(7,14,17) 122.1093 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 113.3444 calculate D2E/DX2 analytically ! ! A27 A(6,15,18) 122.992 calculate D2E/DX2 analytically ! ! A28 A(6,15,19) 121.8315 calculate D2E/DX2 analytically ! ! A29 A(18,15,19) 111.61 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) -104.2935 calculate D2E/DX2 analytically ! ! D2 D(1,3,14,7) -56.6441 calculate D2E/DX2 analytically ! ! D3 D(1,3,14,16) 66.9583 calculate D2E/DX2 analytically ! ! D4 D(1,3,14,17) 179.4776 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) 1.1536 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,11) 179.9856 calculate D2E/DX2 analytically ! ! D7 D(10,4,5,6) -178.8965 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,11) -0.0645 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,8) -0.2783 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,13) 179.6102 calculate D2E/DX2 analytically ! ! D11 D(10,4,9,8) 179.77 calculate D2E/DX2 analytically ! ! D12 D(10,4,9,13) -0.3415 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) -0.5741 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,15) -173.5926 calculate D2E/DX2 analytically ! ! D15 D(11,5,6,7) -179.4549 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,15) 7.5266 calculate D2E/DX2 analytically ! ! D17 D(5,6,7,8) -0.8091 calculate D2E/DX2 analytically ! ! D18 D(5,6,7,14) -173.1773 calculate D2E/DX2 analytically ! ! D19 D(15,6,7,8) 172.1266 calculate D2E/DX2 analytically ! ! D20 D(15,6,7,14) -0.2416 calculate D2E/DX2 analytically ! ! D21 D(5,6,15,18) -158.8288 calculate D2E/DX2 analytically ! ! D22 D(5,6,15,19) -1.9259 calculate D2E/DX2 analytically ! ! D23 D(7,6,15,18) 28.4435 calculate D2E/DX2 analytically ! ! D24 D(7,6,15,19) -174.6536 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,9) 1.6947 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,12) -178.945 calculate D2E/DX2 analytically ! ! D27 D(14,7,8,9) 174.0955 calculate D2E/DX2 analytically ! ! D28 D(14,7,8,12) -6.5443 calculate D2E/DX2 analytically ! ! D29 D(6,7,14,3) 61.8177 calculate D2E/DX2 analytically ! ! D30 D(6,7,14,16) -22.5964 calculate D2E/DX2 analytically ! ! D31 D(6,7,14,17) 166.3685 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,3) -110.3727 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,16) 165.2132 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,17) -5.8219 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) -1.1712 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,13) 178.9448 calculate D2E/DX2 analytically ! ! D37 D(12,8,9,4) 179.496 calculate D2E/DX2 analytically ! ! D38 D(12,8,9,13) -0.388 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 16 0 1.981021 -0.202382 -0.605368 2 8 0 3.242996 -0.717020 -0.179462 3 8 0 1.480402 1.160330 -0.525698 4 6 0 -2.738240 -1.092958 -0.475887 5 6 0 -1.593090 -1.541749 0.090888 6 6 0 -0.595823 -0.622251 0.633847 7 6 0 -0.871215 0.807340 0.532784 8 6 0 -2.108782 1.225784 -0.116188 9 6 0 -3.004884 0.325978 -0.586443 10 1 0 -3.489526 -1.780633 -0.864636 11 1 0 -1.383405 -2.607000 0.178913 12 1 0 -2.287144 2.298687 -0.197177 13 1 0 -3.936376 0.634423 -1.055708 14 6 0 0.073520 1.733234 0.891368 15 6 0 0.612129 -1.091802 1.083700 16 1 0 0.894178 1.530547 1.569830 17 1 0 -0.017263 2.780592 0.627969 18 1 0 1.237313 -0.542585 1.780046 19 1 0 0.851458 -2.147606 1.080274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427875 0.000000 3 O 1.453943 2.598280 0.000000 4 C 4.804302 6.000365 4.782963 0.000000 5 C 3.879813 4.913348 4.138570 1.354259 0.000000 6 C 2.889994 3.925173 2.972011 2.458257 1.461103 7 C 3.232674 4.444963 2.602900 2.848567 2.496917 8 C 4.359523 5.693857 3.613063 2.429437 2.822774 9 C 5.013858 6.347399 4.562634 1.447999 2.437282 10 H 5.699559 6.850371 5.784836 1.090162 2.136951 11 H 4.209115 5.010394 4.784417 2.134634 1.089255 12 H 4.963789 6.298988 3.949454 3.432844 3.913265 13 H 5.993216 7.357825 5.467996 2.180726 3.397263 14 C 3.102481 4.146806 2.077405 4.214587 3.760834 15 C 2.349017 2.942363 2.901062 3.695576 2.459902 16 H 2.985926 3.691683 2.207251 4.925667 4.220518 17 H 3.796366 4.849178 2.489819 4.860721 4.631881 18 H 2.521713 2.809424 2.876711 4.604038 3.444236 19 H 2.810907 3.058261 3.730571 4.052142 2.705876 6 7 8 9 10 6 C 0.000000 7 C 1.459378 0.000000 8 C 2.503363 1.458709 0.000000 9 C 2.862136 2.457015 1.354175 0.000000 10 H 3.458441 3.937758 3.391927 2.179467 0.000000 11 H 2.183227 3.470631 3.911967 3.437633 2.491509 12 H 3.476067 2.182158 1.090639 2.135008 4.304889 13 H 3.948812 3.456648 2.138342 1.087670 2.463469 14 C 2.462244 1.370543 2.456647 3.693354 5.303405 15 C 1.371858 2.471954 3.770184 4.228742 4.592828 16 H 2.780414 2.171429 3.457355 4.615537 6.008943 17 H 3.451682 2.152213 2.710286 4.052877 5.923618 18 H 2.163447 2.797114 4.233105 4.934663 5.556087 19 H 2.149564 3.463965 4.644814 4.875237 4.770900 11 12 13 14 15 11 H 0.000000 12 H 5.002395 0.000000 13 H 4.306828 2.495359 0.000000 14 C 4.633342 2.660339 4.591052 0.000000 15 C 2.663948 4.641319 5.314679 2.882347 0.000000 16 H 4.923548 3.719296 5.570524 1.083915 2.681900 17 H 5.576213 2.462815 4.774962 1.083780 3.949590 18 H 3.700486 4.940044 6.016137 2.706200 1.085077 19 H 2.453184 5.590369 5.935104 3.962549 1.082595 16 17 18 19 16 H 0.000000 17 H 1.811198 0.000000 18 H 2.111826 3.734267 0.000000 19 H 3.710835 5.024579 1.792945 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 16 0 1.983937 -0.168575 -0.603789 2 8 0 3.254984 -0.651202 -0.167511 3 8 0 1.459266 1.186486 -0.553979 4 6 0 -2.718749 -1.139528 -0.451114 5 6 0 -1.565627 -1.555281 0.124625 6 6 0 -0.584631 -0.606444 0.646331 7 6 0 -0.885359 0.815451 0.513804 8 6 0 -2.130373 1.197408 -0.143371 9 6 0 -3.010545 0.271660 -0.592902 10 1 0 -3.457859 -1.848858 -0.823969 11 1 0 -1.337060 -2.614436 0.236088 12 1 0 -2.327756 2.264923 -0.247993 13 1 0 -3.947521 0.553071 -1.068201 14 6 0 0.042937 1.765662 0.851077 15 6 0 0.631611 -1.044428 1.105590 16 1 0 0.867293 1.592642 1.533259 17 1 0 -0.066491 2.805148 0.564592 18 1 0 1.247200 -0.468913 1.789128 19 1 0 0.889619 -2.095642 1.125394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113770 0.6908586 0.5919451 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 337.3166161567 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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\A Exercise 3\exo_ts_pm6_2.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) = -0.372778326619E-02 A.U. after 2 cycles NFock= 1 Conv=0.36D-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=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.801844 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.633191 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.638809 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.055095 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259803 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.795476 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.142572 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.069767 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.221148 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858728 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089120 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.543477 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852408 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852235 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821415 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.823307 Mulliken charges: 1 1 S 1.198156 2 O -0.633191 3 O -0.638809 4 C -0.055095 5 C -0.259803 6 C 0.204524 7 C -0.142572 8 C -0.069767 9 C -0.221148 10 H 0.141272 11 H 0.160587 12 H 0.143321 13 H 0.154487 14 C -0.089120 15 C -0.543477 16 H 0.147592 17 H 0.147765 18 H 0.178585 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.198156 2 O -0.633191 3 O -0.638809 4 C 0.086177 5 C -0.099215 6 C 0.204524 7 C -0.142572 8 C 0.073554 9 C -0.066661 14 C 0.206237 15 C -0.188199 APT charges: 1 1 S 1.399860 2 O -0.835925 3 O -0.536315 4 C 0.118612 5 C -0.407819 6 C 0.488964 7 C -0.430180 8 C 0.039202 9 C -0.439013 10 H 0.172897 11 H 0.183926 12 H 0.161255 13 H 0.201006 14 C 0.039432 15 C -0.885611 16 H 0.129416 17 H 0.185734 18 H 0.186822 19 H 0.227718 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.399860 2 O -0.835925 3 O -0.536315 4 C 0.291509 5 C -0.223892 6 C 0.488964 7 C -0.430180 8 C 0.200456 9 C -0.238006 14 C 0.354581 15 C -0.471071 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166161567D+02 E-N=-6.031500270825D+02 KE=-3.430472219837D+01 Exact polarizability: 159.978 -11.122 117.254 17.450 0.062 47.191 Approx polarizability: 127.269 -14.941 106.598 18.808 -1.834 37.928 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 --- -351.7836 -1.4153 -0.4275 -0.1164 0.3751 0.5470 Low frequencies --- 1.3341 66.1134 96.0158 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2714738 37.4149563 41.2724798 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 -- -351.7836 66.1134 96.0158 Red. masses -- 7.2556 7.5121 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3699 3.0373 0.9187 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 2 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 3 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 4 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 5 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 6 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 7 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 8 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 9 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 10 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 11 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 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 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 15 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 16 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 17 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 18 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 19 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7864 158.3607 218.3088 Red. masses -- 4.9990 13.1318 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9393 6.9541 38.8485 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.13 0.06 2 8 0.03 0.25 0.04 0.47 0.23 -0.49 -0.04 0.00 -0.08 3 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 0.04 0.13 -0.09 4 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 -0.02 0.01 -0.06 5 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 -0.03 -0.05 -0.09 6 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 -0.05 -0.10 0.06 7 6 0.06 -0.06 0.06 -0.11 0.03 0.01 0.09 -0.09 -0.07 8 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.06 -0.03 0.03 9 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 -0.03 0.02 0.10 10 1 -0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 0.05 -0.16 11 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 -0.03 -0.06 -0.21 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 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 15 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 -0.18 -0.13 0.32 16 1 0.06 -0.16 0.12 -0.11 0.06 0.00 0.12 -0.06 -0.13 17 1 0.11 -0.09 0.17 -0.04 0.01 -0.13 0.22 -0.13 -0.33 18 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 -0.15 -0.08 0.22 19 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 -0.17 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2878 291.8220 304.0115 Red. masses -- 3.7029 10.5490 10.8844 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2961 42.1474 109.5382 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 0.04 -0.04 0.08 0.16 0.30 -0.25 -0.13 0.20 2 8 0.02 -0.06 0.03 0.00 -0.31 -0.11 0.01 0.22 -0.09 3 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 0.47 0.19 -0.20 4 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 -0.01 -0.02 -0.01 5 6 -0.12 0.00 0.18 0.00 0.00 0.01 -0.04 -0.02 0.05 6 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 0.01 -0.03 -0.03 7 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 0.04 -0.01 0.02 8 6 -0.12 -0.01 0.19 0.03 0.00 0.01 -0.01 -0.03 0.07 9 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 0.04 -0.02 -0.04 10 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 -0.02 -0.02 0.00 11 1 -0.22 0.00 0.38 -0.04 0.00 0.04 -0.10 -0.03 0.16 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 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 -0.05 0.07 -0.01 15 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 0.05 -0.12 -0.18 16 1 0.06 0.05 -0.14 0.05 0.10 -0.09 0.14 0.14 -0.24 17 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 -0.19 0.07 0.04 18 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 0.02 -0.30 0.02 19 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 -0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0504 419.6493 436.5637 Red. masses -- 2.7380 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6228 4.4569 8.3237 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 2 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 3 8 -0.05 -0.04 0.10 -0.01 0.00 -0.03 0.02 0.01 0.00 4 6 0.03 0.01 0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 5 6 0.03 0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 6 6 0.05 0.01 0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 7 6 0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 8 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 9 6 0.02 0.01 0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.13 10 1 0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 11 1 0.04 0.03 -0.03 0.12 0.06 0.14 0.23 0.04 -0.29 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 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 15 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 16 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 17 1 -0.29 0.14 -0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 18 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 19 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2753 489.4008 558.2164 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6055 0.5121 1.3804 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 2 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 3 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 4 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 6 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 7 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 8 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 9 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 10 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 11 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 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 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 0.12 0.08 0.09 15 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 16 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 17 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 19 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5675 712.6976 747.5127 Red. masses -- 1.4232 1.7248 1.1258 Frc consts -- 0.4198 0.5162 0.3706 IR Inten -- 21.3504 0.7185 7.5475 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 4 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 5 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 6 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 7 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 8 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 9 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 10 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 11 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 15 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 16 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 17 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 18 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 19 20 21 A A A Frequencies -- 813.7911 822.3799 855.4528 Red. masses -- 1.2855 5.2306 2.8849 Frc consts -- 0.5016 2.0842 1.2439 IR Inten -- 51.6954 5.3848 28.6737 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 3 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 4 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 6 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 7 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 8 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 9 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 10 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 11 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 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 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 15 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 16 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 17 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 22 23 24 A A A Frequencies -- 893.3380 897.8424 945.4784 Red. masses -- 4.4579 1.6001 1.5382 Frc consts -- 2.0961 0.7600 0.8101 IR Inten -- 84.3414 16.2873 6.3009 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 2 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 3 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 4 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 5 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 6 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 7 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 8 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 9 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 10 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 11 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 12 1 -0.25 0.07 0.09 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 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 15 6 0.10 -0.08 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 16 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 17 1 -0.05 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 18 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 19 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6367 962.5816 985.6938 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0118 1.4696 3.7766 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 3 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 4 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 5 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 6 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 7 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 8 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 9 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 10 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 11 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 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 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 15 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 16 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 17 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 19 1 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5409 1058.0271 1106.3713 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4920 19.8804 4.0106 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 8 0.07 -0.03 0.02 0.04 -0.02 0.01 -0.01 0.00 0.00 3 8 -0.03 0.05 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.16 0.02 5 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 6 6 0.02 0.00 -0.04 0.00 0.00 0.01 -0.01 -0.04 -0.01 7 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.03 -0.01 8 6 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.06 0.00 9 6 0.00 0.01 0.00 0.01 0.00 0.00 0.10 -0.13 0.05 10 1 0.01 -0.02 0.03 0.00 0.01 0.00 -0.07 0.29 -0.03 11 1 0.07 0.02 -0.07 -0.01 0.00 -0.01 -0.53 -0.07 -0.28 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 6 -0.01 -0.02 0.01 -0.08 0.01 0.09 0.01 -0.01 0.01 15 6 -0.08 -0.01 0.09 0.02 0.01 -0.03 0.00 0.02 0.01 16 1 0.07 -0.02 -0.10 0.43 -0.16 -0.56 0.02 0.05 0.01 17 1 0.06 -0.04 -0.11 0.38 -0.10 -0.47 -0.05 -0.02 -0.02 18 1 0.43 0.20 -0.55 -0.11 -0.06 0.15 0.06 -0.02 -0.02 19 1 0.31 0.08 -0.54 -0.11 -0.02 0.13 -0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9201 1178.5211 1194.4453 Red. masses -- 1.3701 11.5424 1.0587 Frc consts -- 1.0992 9.4454 0.8900 IR Inten -- 11.9937 266.7692 1.8197 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 2 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 3 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 6 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 7 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 8 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 9 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 11 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 0.24 0.08 0.12 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 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 15 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 16 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 17 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.00 0.01 18 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 19 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4445 1301.9198 1322.5801 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1096 23.0342 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 5 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 6 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 7 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 8 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 9 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 10 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 11 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 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 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 15 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 16 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 17 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 18 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 19 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6755 1382.1715 1448.0939 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0562 IR Inten -- 7.2000 14.5444 16.7481 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 5 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 6 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 7 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 8 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 9 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 10 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 11 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 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 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 15 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 16 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 17 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 18 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 19 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.6694 1651.0543 1658.7769 Red. masses -- 8.3344 9.6258 9.8553 Frc consts -- 12.1451 15.4601 15.9769 IR Inten -- 140.3688 98.5148 18.0577 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 7 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 8 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 9 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 10 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 11 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -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 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 15 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 16 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 17 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 19 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2649 2707.7580 2709.9199 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6942 34.7686 63.6615 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 1 0.04 0.18 0.02 0.00 0.01 0.00 -0.01 0.05 -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 6 0.01 0.02 0.01 -0.05 0.05 -0.05 0.01 -0.01 0.01 15 6 -0.02 0.01 -0.01 0.00 0.01 0.01 0.03 0.07 0.04 16 1 0.01 0.01 -0.01 0.59 -0.08 0.49 -0.08 0.01 -0.07 17 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 18 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 -0.49 -0.40 -0.53 19 1 0.00 0.02 0.00 0.02 -0.08 0.00 0.16 -0.52 0.03 46 47 48 A A A Frequencies -- 2743.8972 2746.8365 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5682 50.1988 71.8199 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 9 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 10 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 11 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 17 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2224 2765.5642 2776.0001 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1346 209.5212 111.9363 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 5 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 9 6 0.01 0.00 0.01 -0.05 0.01 -0.03 0.01 0.00 0.00 10 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 -0.08 -0.08 -0.04 11 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 0.04 -0.17 0.02 12 1 -0.01 0.04 0.00 0.05 -0.30 0.03 -0.01 0.08 -0.01 13 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 -0.11 0.03 -0.05 14 6 0.03 0.05 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 15 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 16 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 0.10 -0.02 0.09 17 1 0.07 -0.69 0.19 0.02 -0.21 0.06 -0.02 0.17 -0.05 18 1 0.03 0.03 0.04 0.09 0.09 0.10 0.29 0.28 0.33 19 1 0.03 -0.11 0.00 0.06 -0.23 0.00 0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 897.266522612.316343048.83183 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01138 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.15 155.08 227.85 314.10 (Kelvin) 344.28 419.87 437.40 500.77 603.78 628.12 644.97 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.80 1285.31 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.72 2375.50 2386.61 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856323D-44 -44.067363 -101.468852 Total V=0 0.399828D+17 16.601873 38.227226 Vib (Bot) 0.104529D-57 -57.980764 -133.505642 Vib (Bot) 1 0.312113D+01 0.494312 1.138196 Vib (Bot) 2 0.213905D+01 0.330221 0.760362 Vib (Bot) 3 0.190105D+01 0.278993 0.642406 Vib (Bot) 4 0.127726D+01 0.106278 0.244713 Vib (Bot) 5 0.906713D+00 -0.042530 -0.097929 Vib (Bot) 6 0.819701D+00 -0.086345 -0.198816 Vib (Bot) 7 0.654656D+00 -0.183987 -0.423646 Vib (Bot) 8 0.624138D+00 -0.204719 -0.471383 Vib (Bot) 9 0.530764D+00 -0.275099 -0.633438 Vib (Bot) 10 0.418531D+00 -0.378272 -0.871003 Vib (Bot) 11 0.397062D+00 -0.401141 -0.923662 Vib (Bot) 12 0.383084D+00 -0.416706 -0.959501 Vib (Bot) 13 0.338971D+00 -0.469837 -1.081841 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276865 Vib (V=0) 0.488059D+03 2.688473 6.190437 Vib (V=0) 1 0.366093D+01 0.563591 1.297717 Vib (V=0) 2 0.269671D+01 0.430834 0.992033 Vib (V=0) 3 0.246570D+01 0.391941 0.902477 Vib (V=0) 4 0.187163D+01 0.272221 0.626812 Vib (V=0) 5 0.153544D+01 0.186232 0.428815 Vib (V=0) 6 0.146016D+01 0.164401 0.378547 Vib (V=0) 7 0.132376D+01 0.121808 0.280473 Vib (V=0) 8 0.129972D+01 0.113849 0.262147 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129695 Vib (V=0) 12 0.112988D+01 0.053034 0.122115 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956945D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002056 -0.000012471 0.000004352 2 8 -0.000000660 -0.000000128 0.000000587 3 8 -0.000007997 0.000012727 0.000007332 4 6 -0.000001391 0.000002012 -0.000000584 5 6 0.000001825 0.000000297 0.000001146 6 6 -0.000003698 0.000002981 -0.000003162 7 6 -0.000009589 -0.000009407 -0.000000277 8 6 0.000003072 0.000000855 0.000002845 9 6 -0.000000746 -0.000002907 -0.000000669 10 1 0.000000053 0.000000004 -0.000000016 11 1 0.000000017 0.000000046 -0.000000133 12 1 -0.000000092 -0.000000067 0.000000029 13 1 0.000000082 0.000000007 0.000000002 14 6 0.000018630 0.000000703 -0.000014722 15 6 0.000006701 0.000003497 -0.000001146 16 1 -0.000001399 -0.000000227 0.000003430 17 1 -0.000002660 0.000001753 0.000003009 18 1 -0.000000425 -0.000000811 -0.000001149 19 1 0.000000334 0.000001135 -0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018630 RMS 0.000004905 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025174 RMS 0.000005216 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 --- -0.04920 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31121 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67271 0.71104 Eigenvalues --- 0.96931 Eigenvectors required to have negative eigenvalues: R3 D23 D21 D30 R2 1 -0.74601 0.32284 0.27505 -0.21019 0.16788 D33 A1 R10 R9 R12 1 -0.16630 -0.15394 0.12897 -0.11371 0.11289 Angle between quadratic step and forces= 97.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009134 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69829 0.00000 0.00000 -0.00002 -0.00002 2.69828 R2 2.74755 0.00001 0.00000 -0.00003 -0.00003 2.74753 R3 3.92573 -0.00002 0.00000 0.00029 0.00029 3.92602 R4 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R5 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R8 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R9 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75785 R10 2.59244 0.00000 0.00000 -0.00003 -0.00003 2.59240 R11 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R12 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R13 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R16 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R19 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 A2 2.12826 -0.00003 0.00000 -0.00003 -0.00003 2.12823 A3 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A4 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A5 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A6 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A7 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A8 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A9 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A10 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A11 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A12 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A13 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A14 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A15 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A17 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A18 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A19 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A20 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A21 1.67302 -0.00002 0.00000 0.00003 0.00003 1.67305 A22 1.43302 0.00000 0.00000 -0.00013 -0.00013 1.43289 A23 1.72891 0.00002 0.00000 0.00012 0.00012 1.72903 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A28 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A29 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 D1 -1.82027 0.00000 0.00000 -0.00015 -0.00015 -1.82042 D2 -0.98863 0.00000 0.00000 0.00017 0.00017 -0.98845 D3 1.16864 0.00000 0.00000 0.00016 0.00016 1.16881 D4 3.13247 0.00000 0.00000 0.00013 0.00013 3.13261 D5 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D6 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D7 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D8 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D9 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00484 D10 3.13479 0.00000 0.00000 0.00002 0.00002 3.13481 D11 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D12 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D13 -0.01002 0.00000 0.00000 -0.00003 -0.00003 -0.01004 D14 -3.02976 0.00000 0.00000 -0.00006 -0.00006 -3.02983 D15 -3.13208 0.00000 0.00000 -0.00003 -0.00003 -3.13211 D16 0.13136 0.00000 0.00000 -0.00007 -0.00007 0.13130 D17 -0.01412 0.00000 0.00000 0.00005 0.00005 -0.01407 D18 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D19 3.00418 0.00000 0.00000 0.00009 0.00009 3.00427 D20 -0.00422 0.00000 0.00000 0.00006 0.00006 -0.00415 D21 -2.77209 0.00000 0.00000 -0.00017 -0.00017 -2.77225 D22 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03359 D23 0.49643 0.00000 0.00000 -0.00021 -0.00021 0.49622 D24 -3.04828 0.00000 0.00000 -0.00002 -0.00002 -3.04830 D25 0.02958 0.00000 0.00000 -0.00005 -0.00005 0.02953 D26 -3.12318 0.00000 0.00000 -0.00004 -0.00004 -3.12322 D27 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D28 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D29 1.07892 -0.00001 0.00000 -0.00004 -0.00004 1.07889 D30 -0.39438 0.00000 0.00000 0.00010 0.00010 -0.39428 D31 2.90368 0.00000 0.00000 0.00012 0.00012 2.90380 D32 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D33 2.88351 0.00000 0.00000 0.00007 0.00007 2.88359 D34 -0.10161 0.00000 0.00000 0.00010 0.00010 -0.10151 D35 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D36 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D37 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D38 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy= 1.968060D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4279 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4539 -DE/DX = 0.0 ! ! R3 R(3,14) 2.0774 -DE/DX = 0.0 ! ! R4 R(4,5) 1.3543 -DE/DX = 0.0 ! ! R5 R(4,9) 1.448 -DE/DX = 0.0 ! ! R6 R(4,10) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4611 -DE/DX = 0.0 ! ! R8 R(5,11) 1.0893 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4594 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3719 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4587 -DE/DX = 0.0 ! ! R12 R(7,14) 1.3705 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3542 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0906 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0877 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0851 -DE/DX = 0.0 ! ! R19 R(15,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.7391 -DE/DX = 0.0 ! ! A2 A(1,3,14) 121.9403 -DE/DX = 0.0 ! ! A3 A(5,4,9) 120.8243 -DE/DX = 0.0 ! ! A4 A(5,4,10) 121.5295 -DE/DX = 0.0 ! ! A5 A(9,4,10) 117.6461 -DE/DX = 0.0 ! ! A6 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A7 A(4,5,11) 121.3785 -DE/DX = 0.0 ! ! A8 A(6,5,11) 117.0024 -DE/DX = 0.0 ! ! A9 A(5,6,7) 117.5123 -DE/DX = 0.0 ! ! A10 A(5,6,15) 120.4943 -DE/DX = 0.0 ! ! A11 A(7,6,15) 121.6114 -DE/DX = 0.0 ! ! A12 A(6,7,8) 118.1584 -DE/DX = 0.0 ! ! A13 A(6,7,14) 120.9028 -DE/DX = 0.0 ! ! A14 A(8,7,14) 120.4922 -DE/DX = 0.0 ! ! A15 A(7,8,9) 121.6885 -DE/DX = 0.0 ! ! A16 A(7,8,12) 116.9992 -DE/DX = 0.0 ! ! A17 A(9,8,12) 121.3092 -DE/DX = 0.0 ! ! A18 A(4,9,8) 120.1829 -DE/DX = 0.0 ! ! A19 A(4,9,13) 117.9394 -DE/DX = 0.0 ! ! A20 A(8,9,13) 121.8776 -DE/DX = 0.0 ! ! A21 A(3,14,7) 95.8571 -DE/DX = 0.0 ! ! A22 A(3,14,16) 82.1057 -DE/DX = 0.0 ! ! A23 A(3,14,17) 99.0592 -DE/DX = 0.0 ! ! A24 A(7,14,16) 124.0099 -DE/DX = 0.0 ! ! A25 A(7,14,17) 122.1093 -DE/DX = 0.0 ! ! A26 A(16,14,17) 113.3444 -DE/DX = 0.0 ! ! A27 A(6,15,18) 122.992 -DE/DX = 0.0 ! ! A28 A(6,15,19) 121.8315 -DE/DX = 0.0 ! ! A29 A(18,15,19) 111.61 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) -104.2935 -DE/DX = 0.0 ! ! D2 D(1,3,14,7) -56.6441 -DE/DX = 0.0 ! ! D3 D(1,3,14,16) 66.9583 -DE/DX = 0.0 ! ! D4 D(1,3,14,17) 179.4776 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) 1.1536 -DE/DX = 0.0 ! ! D6 D(9,4,5,11) 179.9856 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) -178.8965 -DE/DX = 0.0 ! ! D8 D(10,4,5,11) -0.0645 -DE/DX = 0.0 ! ! D9 D(5,4,9,8) -0.2783 -DE/DX = 0.0 ! ! D10 D(5,4,9,13) 179.6102 -DE/DX = 0.0 ! ! D11 D(10,4,9,8) 179.77 -DE/DX = 0.0 ! ! D12 D(10,4,9,13) -0.3415 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) -0.5741 -DE/DX = 0.0 ! ! D14 D(4,5,6,15) -173.5926 -DE/DX = 0.0 ! ! D15 D(11,5,6,7) -179.4549 -DE/DX = 0.0 ! ! D16 D(11,5,6,15) 7.5266 -DE/DX = 0.0 ! ! D17 D(5,6,7,8) -0.8091 -DE/DX = 0.0 ! ! D18 D(5,6,7,14) -173.1773 -DE/DX = 0.0 ! ! D19 D(15,6,7,8) 172.1266 -DE/DX = 0.0 ! ! D20 D(15,6,7,14) -0.2416 -DE/DX = 0.0 ! ! D21 D(5,6,15,18) -158.8288 -DE/DX = 0.0 ! ! D22 D(5,6,15,19) -1.9259 -DE/DX = 0.0 ! ! D23 D(7,6,15,18) 28.4435 -DE/DX = 0.0 ! ! D24 D(7,6,15,19) -174.6536 -DE/DX = 0.0 ! ! D25 D(6,7,8,9) 1.6947 -DE/DX = 0.0 ! ! D26 D(6,7,8,12) -178.945 -DE/DX = 0.0 ! ! D27 D(14,7,8,9) 174.0955 -DE/DX = 0.0 ! ! D28 D(14,7,8,12) -6.5443 -DE/DX = 0.0 ! ! D29 D(6,7,14,3) 61.8177 -DE/DX = 0.0 ! ! D30 D(6,7,14,16) -22.5964 -DE/DX = 0.0 ! ! D31 D(6,7,14,17) 166.3685 -DE/DX = 0.0 ! ! D32 D(8,7,14,3) -110.3727 -DE/DX = 0.0 ! ! D33 D(8,7,14,16) 165.2132 -DE/DX = 0.0 ! ! D34 D(8,7,14,17) -5.8219 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) -1.1712 -DE/DX = 0.0 ! ! D36 D(7,8,9,13) 178.9448 -DE/DX = 0.0 ! ! D37 D(12,8,9,4) 179.496 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 12 11:17:03 2017.